@article{park_rahmani_treasure_lee_tiller_pasquinelli_kelley_park_2024, title={Understanding the formation of insoluble gel particles during cellulose diacetate production}, volume={2}, ISSN={["1572-882X"]}, url={http://dx.doi.org/10.1007/s10570-024-05769-0}, DOI={10.1007/s10570-024-05769-0}, journal={CELLULOSE}, author={Park, Seonghyun and Rahmani, Farzin and Treasure, Trevor and Lee, Joo and Tiller, Phoenix and Pasquinelli, Melissa A. and Kelley, Stephen S. and Park, Sunkyu}, year={2024}, month={Feb} }
 @article{zhang_pasquinelli_li_2022, title={Microplastic and Nanoplastic Pollution: Characterization, Transport, Fate, and Remediation Strategies}, volume={16}, ISSN={["2095-221X"]}, DOI={10.1007/s11783-021-1446-y}, number={1}, journal={FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING}, author={Zhang, Wen and Pasquinelli, Melissa and Li, Yang}, year={2022}, month={Jan} }
 @article{rahmani_pasquinelli_2022, title={Molecular Insights into the Interfacial Properties of Cellulose Surfaces with Varying Types of Ionic Liquid Epoxies}, volume={4}, ISSN={["2637-6105"]}, url={https://doi.org/10.1021/acsapm.2c00243}, DOI={10.1021/acsapm.2c00243}, abstractNote={Due to the excellent physio-chemical and mechanical properties, ionic liquid epoxies (ILE) can serve as a perfect material for various technologies along with many other materials as a substrate. In this study, we employed molecular dynamics simulations to gain fundamental molecular insights about a conventional epoxy and an imidazolium-based ILE and how adhesion on crystalline cellulose surfaces is affected by cross-linking and the type of ionic liquid (IL) counter anions (e.g. [OAc], [Cl], and [TF2N]) on thermo-mechanical and moisture absorption of bulk ILE were further investigated. When comparing the ILE/cellulose systems versus bulk ILE systems, the results indicate that the presence of a cellulose surface lowers the degree of cross-linking due to the adsorption of the hardener on its surface. Overall, the ILEs/cellulose exhibit a higher interfacial bonding energy than conventional epoxy/cellulose. Improved adhesion is significant for hydrophilic ILEs, which is likely attributed to hydrogen bonds formed between the cellulose and anion molecules. This computational study provides molecular-level insights into the adsorption mechanism of ILE onto a crystalline cellulose surface, leading to the design of smart and multifunctional thermoset adhesives.}, number={5}, journal={ACS APPLIED POLYMER MATERIALS}, publisher={American Chemical Society (ACS)}, author={Rahmani, Farzin and Pasquinelli, Melissa A.}, year={2022}, month={May}, pages={3734–3742} }
 @article{bienstock_perera_pasquinelli_2022, title={Molecular Modeling Study of the Genotoxicity of the Sudan I and Sudan II Azo Dyes and Their Metabolites}, volume={10}, ISSN={["2296-2646"]}, DOI={10.3389/fchem.2022.880782}, abstractNote={Azo dyes are defined by the presence of a characteristic N=N group. Sudan I and Sudan II are synthetic azo dyes that have been used as coloring agents. Although animal toxicity studies suggest that Sudan dyes are mutagenic, their molecular mechanism of action is unknown, thus making it challenging to establish thresholds for tolerable daily intake or to understand how these molecules could be modified to ameliorate toxicity. In addition, dye metabolites, such as azobiphenyl and 4-aminobiphenyl, have been correlated with epigenetic alterations. We shed some light on the mechanisms of Sudan dye genotoxicity through a molecular modeling study of Sudan I and Sudan II dyes and two common metabolites interacting with DNA as adducts. The results suggest that all four adducts cause significant perturbations to the DNA helical conformation and structure; thus, it can be inferred that DNA repair and replication processes would be significantly impacted.}, journal={FRONTIERS IN CHEMISTRY}, author={Bienstock, Rachelle J. and Perera, Lalith and Pasquinelli, Melissa A.}, year={2022}, month={Jun} }
 @article{sattor_pervaje_pasquinelli_khan_santiso_2022, title={Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data}, volume={55}, ISSN={["1520-5835"]}, url={https://doi.org/10.1021/acs.macromol.1c00630}, DOI={10.1021/acs.macromol.1c00630}, abstractNote={We present a multiscale approach to create a constitutive model that predicts the mechanical properties of polypropylene fibers based on chemical and physical characteristics. The development of this method relies on validation with experimental stress–strain curves from nine different isotactic polypropylene (iPP) fibers with their varying molecular weight characteristics, Hermans orientation factors, and crystallinity. Complementary molecular models were built by using molecular dynamics (MD) simulations with united atom models. Tensile deformation simulations adapting a quasi-static procedure resulted in stress–strain curves that aligned well with the experimentally measured ones. A neural network model was trained on the MD simulation data to create correlations that predict parameters for a chosen constitutive model that describes the mechanical properties of the polypropylene fibers. This computational approach is amenable to be applied to polymer fiber systems and aims to aid in the design of polymeric materials to achieve targeted mechanical properties.}, number={3}, journal={MACROMOLECULES}, publisher={American Chemical Society (ACS)}, author={Sattor, Amulya K. and Pervaje, Amulya K. and Pasquinelli, Melissa A. and Khan, Saad A. and Santiso, Erik E.}, year={2022}, month={Jan} }
 @article{guha_rahmani_berkowitz_pasquinelli_grace_2022, title={Temporal evolution of the behavior of absorbed moisture in a damaged polymer-quartz composite: A molecular dynamics study}, volume={214}, ISSN={["1879-0801"]}, DOI={10.1016/j.commatsci.2022.111690}, abstractNote={• Interfacial Debonding was simulated on a nanoscale using an atomistic model of a quartz-fiber composite. • The temporal behavior of absorbed moisture was analyzed near the damage site. • Irrespective of the initial state of moisture in the composite, they eventually agglomerate near the damage location. • Spatial confinement near the interface bolsters previous experiments which hypothesize that absorbed moisture behaves like bulk water when clustered at microcracks. Exposure of a composite structure to mechanical or environmental stressors often leads to the formation of damage sites which contain rupture mechanisms such as matrix cracking and interfacial debonding. Continued accumulation of this type of small-scale damage can cause sudden and catastrophic large-scale failure. A novel damage characterization technique which leverages the altered physical and chemical states of naturally absorbed moisture in response to sub-micron scale damage has recently shown promise for early detection of damage. In this work, molecular dynamics simulations are used to better understand the differences in the behavior of absorbed water molecules near a damage site. The results show that, irrespective of the initial distribution of molecular water throughout the composite, or the presence of polar atoms in the polymer matrix, water tends to preferentially cluster near the damage location. It was also found that spatial confinement near the polymer-fiber interface hinders diffusion of the water molecules into the polymer matrix. These molecular level insights bolster the hypothesis formulated in previous experimental studies that absorbed moisture behaves like free water in terms of its dielectric activity when the water molecules agglomerate at the damage location. Consequently, this locally distinct permittivity can be leveraged for damage detection and quantification.}, journal={COMPUTATIONAL MATERIALS SCIENCE}, author={Guha, Rishabh D. and Rahmani, Farzin and Berkowitz, Katherine and Pasquinelli, Melissa and Grace, Landon R.}, year={2022}, month={Nov} }
 @article{pang_yildirim_pasquinelli_wei_2021, title={Ammonia Sensing Performance of Polyaniline-Coated Polyamide 6 Nanofibers}, volume={6}, ISSN={["2470-1343"]}, url={https://doi.org/10.1021/acsomega.0c06272}, DOI={10.1021/acsomega.0c06272}, abstractNote={To understand the properties of polyaniline (PANI), aim gas, and the interaction between them in PANI-based gas sensors and help us to design sensors with better properties, direct calculations with molecular dynamics (MD) simulations were done in this work. Polyamide 6/polyaniline (PA6/PANI) nanofiber ammonia gas sensors were studied as an example here, and the structural, morphological, and ammonia sensing properties (to 50–250 ppm ammonia) of PA6/PANI nanofibers were tested and evaluated by scanning electron microscopy, Fourier transform infrared spectroscopy, and a homemade test system. The PA6/PANI nanofibers were prepared by in situ polymerization of aniline with electrospun PA6 nanofibers as templates and hydrochloric acid (HCl) as a doping agent for PANI, and the sensors show rapid response, ideal selectivity, and acceptable repeatability. Then, complementary molecular dynamics simulations were performed to understand how ammonia molecules interact with HCl-doped PANI chains, thus providing insights into the molecular-level details of the ammonia sensing performances of this system. Results of the radial distribution functions and mean square displacement analysis of the MD simulations were consistent with the dedoping mechanism of the PANI chains.}, number={13}, journal={ACS OMEGA}, publisher={American Chemical Society (ACS)}, author={Pang, Zengyuan and Yildirim, Erol and Pasquinelli, Melissa A. and Wei, Qufu}, year={2021}, month={Apr}, pages={8950–8957} }
 @article{banerjee_dedmon_rahmani_pasquinelli_ford_2021, title={Cyclization kinetics of gel-spun polyacrylonitrile/aldaric-acid sugars using the isoconversional approach}, volume={10}, ISSN={["1097-4628"]}, url={https://doi.org/10.1002/app.51781}, DOI={10.1002/app.51781}, abstractNote={Abstract}, number={11}, journal={JOURNAL OF APPLIED POLYMER SCIENCE}, publisher={Wiley}, author={Banerjee, Debjyoti and Dedmon, Hannah and Rahmani, Farzin and Pasquinelli, Melissa and Ford, Ericka}, year={2021}, month={Oct} }
 @article{rahmani_scovazzo_pasquinelli_nouranian_2021, title={Effects of Ionic Liquid Nanoconfinement on the CO2/CH4 Separation in Poly(vinylidene fluoride)/1-Ethyl-3-methylimidazolium Thiocyanate Membranes}, volume={13}, ISSN={["1944-8252"]}, url={https://doi.org/10.1021/acsami.1c13169}, DOI={10.1021/acsami.1c13169}, abstractNote={A combined experimental and molecular dynamics (MD) simulation approach was used to investigate the effects of the nanoconfinement of a highly CO2/CH4-selective ionic liquid (IL), 1-ethyl-3-methylimidazolium thiocyanate ([EMIM][SCN]), in porous poly(vinylidene fluoride) (PVDF) matrices on the gas separation performance of the resulting membranes. The observed experimental CO2/CH4 permselectivity increased by about 46% when the nominal pore diameter in PVDF, which is a measure of nanoconfinement, decreased from 450 to 100 nm, thus demonstrating nanoconfinement improvements of gas separation. MD simulations corroborated these experimental observations and indicated a suppression in the sorption of CH4 by [EMIM][SCN] when the IL nanoconfinement length decreased within the nonpolar PVDF surfaces. This is consistent with the experimental observation that the CH4 permeance through the IL confined in nonpolar PVDF is significantly less than the CH4 permeance through the IL confined in a water-wetting polar formulation of PVDF. The potential of mean force calculations further indicated that CO2 has more affinity to the nonpolar PVDF surface than CH4. Also, a charge/density distribution analysis of the IL in the PVDF-confined region revealed a layering of the IL into [EMIM]- and [SCN]-rich regions, where CH4 was preferentially distributed in the former and CO2 in the latter. These molecular insights into the nanoconfinement-driven mechanisms in polymer/IL membranes provide a framework for a better molecular design of such membranes for critical gas separation and CO2 capture applications.}, number={37}, journal={ACS APPLIED MATERIALS & INTERFACES}, publisher={American Chemical Society (ACS)}, author={Rahmani, Farzin and Scovazzo, Paul and Pasquinelli, Melissa A. and Nouranian, Sasan}, year={2021}, month={Sep}, pages={44460–44469} }
 @article{guha_idolor_berkowitz_pasquinelli_grace_2021, title={Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations}, volume={17}, ISSN={["1744-6848"]}, url={https://doi.org/10.1039/D0SM02009E}, DOI={10.1039/D0SM02009E}, abstractNote={We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.}, number={10}, journal={SOFT MATTER}, publisher={Royal Society of Chemistry (RSC)}, author={Guha, Rishabh D. and Idolor, Ogheneovo and Berkowitz, Katherine and Pasquinelli, Melissa and Grace, Landon R.}, year={2021}, month={Mar}, pages={2942–2956} }
 @article{guha_idolor_berkowitz_pasquinelli_grace_2021, title={Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations (vol 17, pg 2942, 2021)}, volume={5}, ISSN={["1744-6848"]}, DOI={10.1039/d1sm90100a}, abstractNote={Correction for ‘Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations’ by Rishabh D. Guha et al., Soft Matter, 2021, 17, 2942–2956, DOI: 10.1039/D0SM02009E.}, journal={SOFT MATTER}, author={Guha, Rishabh D. and Idolor, Ogheneovo and Berkowitz, Katherine and Pasquinelli, Melissa and Grace, Landon R.}, year={2021}, month={May} }
 @article{vaid_yildirim_pasquinelli_king_2021, title={Hydrolytic Degradation of Polylactic Acid Fibers as a Function of pH and Exposure Time}, volume={26}, ISSN={["1420-3049"]}, url={https://doi.org/10.3390/molecules26247554}, DOI={10.3390/molecules26247554}, abstractNote={Polylactic acid (PLA) is a widely used bioresorbable polymer in medical devices owing to its biocompatibility, bioresorbability, and biodegradability. It is also considered a sustainable solution for a wide variety of other applications, including packaging. Because of its widespread use, there have been many studies evaluating this polymer. However, gaps still exist in our understanding of the hydrolytic degradation in extreme pH environments and its impact on physical and mechanical properties, especially in fibrous materials. The goal of this work is to explore the hydrolytic degradation of PLA fibers as a function of a wide range of pH values and exposure times. To complement the experimental measurements, molecular-level details were obtained using both molecular dynamics (MD) simulations with ReaxFF and density functional theory (DFT) calculations. The hydrolytic degradation of PLA fibers from both experiments and simulations was observed to have a faster rate of degradation in alkaline conditions, with 40% of strength loss of the fibers in just 25 days together with an increase in the percent crystallinity of the degraded samples. Additionally, surface erosion was observed in these PLA fibers, especially in extreme alkaline environments, in contrast to bulk erosion observed in molded PLA grafts and other materials, which is attributed to the increased crystallinity induced during the fiber spinning process. These results indicate that spun PLA fibers function in a predictable manner as a bioresorbable medical device when totally degraded at end-of-life in more alkaline conditions.}, number={24}, journal={MOLECULES}, author={Vaid, Radhika and Yildirim, Erol and Pasquinelli, Melissa A. and King, Martin W.}, year={2021}, month={Dec} }
 @article{gajjar_stallrich_pasquinelli_king_2021, title={Process-Property Relationships for Melt-Spun Poly(lactic acid) Yarn}, volume={6}, ISSN={["2470-1343"]}, url={https://doi.org/10.1021/acsomega.1c01557}, DOI={10.1021/acsomega.1c01557}, abstractNote={Poly(lactic acid) (PLA) is an attractive biomaterial due to its biocompatibility, biodegradability, and fiber-forming ability. However, the polymer is highly susceptible to both hydrolytic and thermal degradation during processing. Melt processing conditions typically involve high temperature and shear, whereas to prevent premature degradation, PLA needs to be processed under the mildest conditions that still yield the desired yarn properties. Thus, there is a need to determine the optimum processing conditions to achieve the desired properties of extruded PLA yarn. This study focuses on the effect of melt-spinning process parameters on the mechanical and physicochemical properties of the resulting PLA yarn and to derive their process–property relationships. The study compares the effect of process parameters like melt temperature, throughput through the spinneret, take-up speed at the wind-up roller, draw ratio, and drawing temperature on the yarn properties such as the yarn size (linear mass density), tenacity, elongation at break, crystallinity, and molecular weight. Depending on the combination of process parameters, the resulting PLA yarn had a yarn size ranging from 6.2 to 101.6 tex, tenacity ranging from 2.5 to 34.1 gf/tex, elongation at break ranging from 4 to 480%, and degree of crystallinity ranging from 14.6 to 62.2%. Certain combinations of processing parameters resulted in higher process-induced degradation, as evident from the reduction in molecular weight, ranging from 7.6% reduction to 20.5% reduction. Findings from this study increase our understanding on how different process parameters can be utilized to achieve the desired properties of the as-spun and drawn PLA yarn while controlling process-induced premature degradation.}, number={24}, journal={ACS OMEGA}, publisher={American Chemical Society (ACS)}, author={Gajjar, Chirag R. and Stallrich, Jon W. and Pasquinelli, Melissa A. and King, Martin W.}, year={2021}, month={Jun}, pages={15920–15928} }
 @article{kareem_rahmani_hyman_keller_pasquinelli_savin_grayson_2021, title={Solution size variation of linear and dendritic bis-MPA analogs using DOSY-H-1 NMR}, volume={12}, ISSN={["1759-9962"]}, url={https://doi.org/10.1039/D0PY01070G}, DOI={10.1039/D0PY01070G}, abstractNote={The size and size variability of bis-MPA dendrimers is shown to be smaller by DOSY-1H NMR than their linear analog, PBBM. This was accomplished using five different solvents and for the first time confirms, experimentally, what has been theorized.}, number={10}, journal={POLYMER CHEMISTRY}, publisher={Royal Society of Chemistry (RSC)}, author={Kareem, Oluwapelumi O. and Rahmani, Farzin and Hyman, Jason A. and Keller, Christopher B. and Pasquinelli, Melissa A. and Savin, Daniel A. and Grayson, Scott M.}, year={2021}, month={Mar}, pages={1507–1517} }
 @article{arangdad_yildirim_detwiler_cleven_burk_shamey_pasquinelli_freeman_el-shafei_2021, title={X-ray photoelectron spectroscopy study on the photodegradation of copolyester model compounds}, volume={138}, ISSN={["1097-4628"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85088566956&partnerID=MN8TOARS}, DOI={10.1002/app.49661}, abstractNote={Abstract}, number={2}, journal={JOURNAL OF APPLIED POLYMER SCIENCE}, author={Arangdad, Kiarash and Yildirim, Erol and Detwiler, Andrew and Cleven, Curtis D. and Burk, Christopher and Shamey, Renzo and Pasquinelli, Melissa A. and Freeman, Harold and El-Shafei, Ahmed}, year={2021}, month={Jan} }
 @inbook{bioresorbable polymers for surgical suture applications_2020, url={http://dx.doi.org/10.1016/b978-0-12-803581-8.11667-4}, DOI={10.1016/b978-0-12-803581-8.11667-4}, abstractNote={Bioresorbable polymers have become important materials for many applications in the biotechnology, medical device, and pharmaceutical industries. Their unique properties, such as biocompatibility and biodegradability, have led to their extensive usage in treating injuries and disease through tissue engineering, wound dressings, resorbable surgical sutures and drug delivery systems. This review discusses the use of resorbable polymers for surgical suture applications and how their properties contrast to those of permanent or non-resorbable sutures.}, booktitle={Encyclopedia of Renewable and Sustainable Materials}, year={2020} }
 @article{interfacial characteristics of carbon nanotube-polyimide nanocomposite by molecular dynamics simulation_2020, url={http://dx.doi.org/10.1515/ntrev-2020-0012}, DOI={10.1515/ntrev-2020-0012}, abstractNote={Abstract}, journal={Nanotechnology Reviews}, year={2020}, month={Mar} }
 @article{yan_tuhin_sadler_smith_pasquinelli_spontak_2020, title={Network topology and stability of homologous multiblock copolymer physical gels}, url={https://doi.org/10.1063/5.0028136}, DOI={10.1063/5.0028136}, abstractNote={The mechanical properties of physical gels generated by selectively swelling a homologous series of linear multiblock copolymers are investigated by quasistatic uniaxial tensile tests. We use the slip-tube network model to extract the contributions arising from network crosslinks and chain entanglements. The composition dependence of these contributions is established and considered in terms of simulations that identify the probabilities associated with chain conformations. Dynamic rheology provides additional insight into the characteristics and thermal stability of the molecular networks.}, journal={The Journal of Chemical Physics}, author={Yan, Jiaqi and Tuhin, Mohammad O. and Sadler, J. David and Smith, Steven D. and Pasquinelli, Melissa A. and Spontak, Richard J.}, year={2020}, month={Sep} }
 @article{zhang_zane_chen_yildirim_hinks_tonelli_vinueza_pasquinelli_2020, title={Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution}, volume={124}, url={https://doi.org/10.1021/acs.jpcb.9b09029}, DOI={10.1021/acs.jpcb.9b09029}, abstractNote={The goal of this work is to provide physical insights into the formation and stability of inclusion complexes in aqueous solution between cyclodextrins (CDs) and a common flame retardant, triphenyl phosphate (TPP). Quantum chemistry calculations reveal the possible energetically favorable geometries of TPP in their 1:1 IC form with α-, β-, and γ-CDs as well as their associated complexation, conformational, and interaction energies. High resolution mass spectrometry (MS) and tandem MS were used with electrospray ionization to study the soluble ICs formed between TPP and CDs. Successful formation of TPP ICs with both β- and γ-CD in solution was detected in the ratio of 1:1 using high-resolution MS in the positive ion mode. Collision-induced dissociation (CID) confirmed the formation of TPP ICs with β- and γ-CDs by generating two product ions, TPP and β- or γ-CD in both cases. Although quantum chemistry calculations suggest that IC formation with α-CD is energetically possible, an IC with α-CD is not observed in aqueous solution using MS, which aligns with what we also previously observed in the solid state. Because TPP forms stable ICs with β- and γ-CDs both in the solid state and in solution suggests that complexation could be a safer alternative than applying TPP directly to a substrate, and that complexation with CDs also opens up new processing methods to create flame retardant fabrics and foams with TPP.}, number={2}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Zhang, Nanshan and Zane, Cody P. and Chen, Yufei and Yildirim, Erol and Hinks, David and Tonelli, Alan E. and Vinueza, Nelson R. and Pasquinelli, Melissa A.}, year={2020}, month={Jan}, pages={404–412} }
 @article{barnes_jenkins_stein_mathers_wicaksana_pasquinelli_savin_2020, title={Synthesis and Characterization of a Leucine-Based Block Co-Polypeptide: The Effect of the Leucine Zipper on Self-Assembly}, volume={21}, url={https://doi.org/10.1021/acs.biomac.0c00420}, DOI={10.1021/acs.biomac.0c00420}, abstractNote={The self-assembly behavior of an ABC triblock copolypeptide consisting of poly(ethylene oxide-b-(leucine-s-valine)-b-lysine) (PEO-PLV-PK) was examined via dynamic light scattering in dilute aqueous solution. Leucine is a hydrophobic, α-helix forming polypeptide that exhibits a "zipper effect" in coiled-coil dimers. We hypothesize that the specific interaction afforded by the leucine zipper dominates the thermodynamics of self-assembly through the side-by-side ordering of α-helices, which drives vesicle formation in a polymer with only 6 wt % hydrophobic content. Additionally, a multitude of assembly sizes and morphologies were attainable from a single polymer, depending on the solution processing method. Thermodynamic effects of the leucine zipper can be interpreted, in part, from solubility parameters determined from molecular modeling. The combination of synthesis, solvent processing, and computational studies helps to elucidate the thermodynamic effects of this unique assembly motif on classical self-assembly processes.}, number={6}, journal={Biomacromolecules}, publisher={American Chemical Society (ACS)}, author={Barnes, Brooke E. and Jenkins, Taylor A. and Stein, Lauren M. and Mathers, Robert T. and Wicaksana, Masita and Pasquinelli, Melissa A. and Savin, Daniel A.}, year={2020}, month={Jun}, pages={2463–2472} }
 @article{zhang_yildirim_zane_shen_vinueza_hinks_tonelli_pasquinelli_2019, title={Improved Eco-Friendliness of a Common Flame Retardant through Inclusion Complexation with Cyclodextrins}, volume={1}, url={https://doi.org/10.1021/acsapm.9b00708}, DOI={10.1021/acsapm.9b00708}, abstractNote={Triphenyl phosphate (TPP) is used as a plasticizer and a flame retardant worldwide. However, in recent years, TPP has been detected in indoor/outdoor air and biota at high concentrations, and exposure to TPP has been indicated as possibly leading to obesity and osteoporosis in humans. Cyclodextrins (CDs) are known to form inclusion complexes (ICs) with a wide variety of guests due to their ring/cavity structure. The capability of β-CD to form an IC with TPP was recently reported by us, and those studies also revealed that poly(ethylene terephthalate) surfaces treated with TPP−β-CD ICs performed effectively as a flame retardant while also reducing the amount of TPP needed for flame retardancy by at least a factor of 10. Thus, the focus here is whether TPP can form stable ICs with other CDs. Quantum chemistry calculations reveal that IC formation with both α-CD and γ-CD is feasible. However, results from a series of characterization methods indicate that γ-CD forms stable ICs with TPP, but α-CD does not. In...}, number={10}, journal={ACS Applied Polymer Materials}, publisher={American Chemical Society (ACS)}, author={Zhang, Nanshan and Yildirim, Erol and Zane, Cody P. and Shen, Jialong and Vinueza, Nelson and Hinks, David and Tonelli, Alan E. and Pasquinelli, Melissa A.}, year={2019}, month={Oct}, pages={2768–2777} }
 @article{arangdad_yildirim_detwiler_cleven_burk_shamey_pasquinelli_freeman_el-shafei_2019, title={Influence of UV stabilizers on the weathering of PETG and PCTT films}, volume={136}, ISSN={["1097-4628"]}, url={https://doi.org/10.1002/app.48198}, DOI={10.1002/app.48198}, abstractNote={ABSTRACT}, number={47}, journal={JOURNAL OF APPLIED POLYMER SCIENCE}, publisher={Wiley}, author={Arangdad, Kiarash and Yildirim, Erol and Detwiler, Andrew and Cleven, Curtis D. and Burk, Christopher and Shamey, Renzo and Pasquinelli, Melissa A. and Freeman, Harold S. and El-Shafei, Ahmed}, year={2019}, month={Dec} }
 @article{arangdad_detwiler_cleven_burk_shamey_pasquinelli_freeman_el-shafei_2019, title={Photodegradation of copolyester films: A mechanistic study}, volume={136}, ISSN={0021-8995}, url={http://dx.doi.org/10.1002/APP.47148}, DOI={10.1002/app.47148}, abstractNote={ABSTRACT}, number={10}, journal={Journal of Applied Polymer Science}, publisher={Wiley}, author={Arangdad, Kiarash and Detwiler, Andrew and Cleven, Curtis D. and Burk, Christopher and Shamey, Renzo and Pasquinelli, Melissa A. and Freeman, Harold and El-Shafei, Ahmed}, year={2019}, month={Mar}, pages={47148} }
 @article{shen_yildirim_li_caydamli_pasquinelli_tonelli_2019, title={Role of Local Polymer Conformations on the Diverging Glass Transition Temperatures and Dynamic Fragilities of Isotactic-, Syndiotactic-, and Atactic-Poly(methyl methacrylate)s}, volume={52}, url={https://doi.org/10.1021/acs.macromol.9b00434}, DOI={10.1021/acs.macromol.9b00434}, abstractNote={The profound stereosequence dependence of the glass transition temperature (Tg) of poly(methyl methacrylate)s (PMMAs) offers the possibility to evaluate any conformational contributions to their gl...}, number={10}, journal={Macromolecules}, publisher={American Chemical Society (ACS)}, author={Shen, Jialong and Yildirim, Erol and Li, Shanshan and Caydamli, Yavuz and Pasquinelli, Melissa A. and Tonelli, Alan E.}, year={2019}, month={May}, pages={3897–3908} }
 @article{tuhin_woloszczuk_mineart_pasquinelli_sadler_smith_banaszak_spontak_2018, title={Communication: Molecular-level description of constrained chain topologies in multiblock copolymer gel networks}, volume={148}, ISSN={["1089-7690"]}, url={https://doi.org/10.1063/1.5037231}, DOI={10.1063/1.5037231}, abstractNote={Network characteristics in physical gels composed of solvated block copolymers varying in molecular design are examined here by dynamic rheology and computer simulations. In two triblock copolymer series, one with chain length (N) varied at constant copolymer composition (f) and the other with f varied at constant N, we discern the dependence of equilibrium network metrics on both N and f. Increasing the block number in a linear multiblock series at constant N and f escalates conformational complexity, which dominates network connectivity classified according to a midblock conformation index.}, number={23}, journal={JOURNAL OF CHEMICAL PHYSICS}, publisher={AIP Publishing}, author={Tuhin, Mohammad O. and Woloszczuk, Sebastian and Mineart, Kenneth P. and Pasquinelli, Melissa A. and Sadler, J. David and Smith, Steven D. and Banaszak, Michal and Spontak, Richard J.}, year={2018}, month={Jun} }
 @article{tuhin_ryan_sadler_han_lee_smith_pasquinelli_spontak_2018, title={Microphase-Separated Morphologies and Molecular Network Topologies in Multiblock Copolymer Gels}, volume={51}, ISSN={0024-9297 1520-5835}, url={http://dx.doi.org/10.1021/ACS.MACROMOL.8B00853}, DOI={10.1021/acs.macromol.8b00853}, abstractNote={Strong physical gels derived from thermoplastic elastomeric ABA triblock copolymers solvated with a midblock-selective oil continue to find use in increasingly diverse applications requiring highly elastic and mechanically robust soft materials with tunable properties. In this study, we first investigate the morphological characteristics of thermoplastic elastomer gels (TPEGs) derived from a homologous series of linear A(BA)n multiblock copolymers composed of styrene and hydrogenated isoprene repeat units and possessing comparable molecular weight but varying in the number of B-blocks: 1 (triblock), 2 (pentablock), and 3 (heptablock). Small-angle X-ray scattering performed at ambient temperature confirms that (i) increasing hydrogenation reduces the microdomain periodicity of the neat copolymers and (ii) increasing the oil concentration of the TPEGs tends to swell the nanostructure (increasing the periodicity), but concurrently decreases the size of the styrenic micelles, to different extents depending on...}, number={14}, journal={Macromolecules}, publisher={American Chemical Society (ACS)}, author={Tuhin, Mohammad O. and Ryan, Justin J. and Sadler, J. David and Han, Zexiang and Lee, Byeongdu and Smith, Steven D. and Pasquinelli, Melissa A. and Spontak, Richard J.}, year={2018}, month={Jul}, pages={5173–5181} }
 @article{turgut_tuhin_toprakci_pasquinelli_spontak_toprakci_2018, title={Thermoplastic Elastomer Systems Containing Carbon Nanofibers as Soft Piezoresistive Sensors}, volume={3}, ISSN={["2470-1343"]}, DOI={10.1021/acsomega.8b01740}, abstractNote={Soft, wearable or printable strain sensors derived from conductive polymer nanocomposites (CPNs) are becoming increasingly ubiquitous in personal-care applications. Common elastomers employed in the fabrication of such piezoresistive CPNs frequently rely on chemically cross-linked polydiene or polysiloxane chemistry, thereby generating relatively inexpensive and reliable sensors that become solid waste upon application termination. Moreover, the shape anisotropy of the incorporated conductive nanoparticles can produce interesting electrical effects due to strain-induced spatial rearrangement. In this study, we investigate the morphological, mechanical, electrical, and electromechanical properties of CPNs generated from thermoplastic elastomer (TPE) triblock copolymer systems containing vapor-grown carbon nanofiber (CNF). Modulus-tunable TPE gels imbibed with a midblock-selective aliphatic oil exhibit well-behaved properties with increasing CNF content, but generally display nonlinear negative piezoresistance at different strain amplitudes and stretch rates due to nanofiber mobility upon CPN strain-cycling. In contrast, a neat TPE possessing low hard-block content yields a distinctive strain-reversible piezoresistive response, as well as low electrical hysteresis, upon cyclic deformation. Unlike their chemically cross-linked analogs, these physically cross-linked and thus environmentally benign CPNs are fully reprocessable by thermal and/or solvent means.}, number={10}, journal={ACS OMEGA}, author={Turgut, Ayse and Tuhin, Mohammad O. and Toprakci, Ozan and Pasquinelli, Melissa A. and Spontak, Richard J. and Toprakci, Hatice A. K.}, year={2018}, month={Oct}, pages={12648–12657} }
 @article{woloszczuk_tuhin_gade_pasquinelli_banaszak_spontak_2017, title={Complex Phase Behavior and Network Characteristics of Midblock-Solvated Triblock Copolymers as Physically Cross-Linked Soft Materials}, volume={9}, ISSN={["1944-8252"]}, DOI={10.1021/acsami.7b14298}, abstractNote={In the presence of a midblock-selective solvent, triblock copolymers not only self-organize but also form a molecular network. Thermoplastic elastomer gels constitute examples of such materials and serve as sealants and adhesives, as well as ballistic, microfluidic, and electroactive media. We perform Monte Carlo and dissipative particle dynamics simulations to investigate the phase behavior and network characteristics of these materials. Of particular interest is the existence of a truncated octahedral morphology that resembles the atomic arrangement of various inorganic species. Both simulation approaches quantify the midblock bridges responsible for network development and thus provide a detailed molecular picture of these composition-tunable soft materials.}, number={46}, journal={ACS APPLIED MATERIALS & INTERFACES}, author={Woloszczuk, Sebastian and Tuhin, Mohammad O. and Gade, Soumya R. and Pasquinelli, Melissa A. and Banaszak, Michal and Spontak, Richard J.}, year={2017}, month={Nov}, pages={39940–39944} }
 @inproceedings{vaid_pasquinelli_king_2017, place={Stuggart, Germany}, title={Integrating Experiments and MD Simulations to Determine Degradation of Poly-4-Hydroxybutyrate (P4HB) For Surgical Suture Applications}, booktitle={Proceedings of the Technical Medical Textiles Conference}, author={Vaid, R. and Pasquinelli, M.A. and King, M.W.}, year={2017}, month={Nov} }
 @article{caydamli_yildirim_shen_fang_pasquinelli_spontak_tonelli_2017, title={Nanoscale considerations responsible for diverse macroscopic phase behavior in monosubstituted isobutyl-POSS/poly(ethylene oxide) blends}, volume={13}, ISSN={["1744-6848"]}, url={https://doi.org/10.1039/C7SM01788J}, DOI={10.1039/c7sm01788j}, abstractNote={Nanocomposites prepared by incorporating polyhedral oligomeric silsesquioxane (POSS) into polymer matrices afford versatile hybrid materials but are exquisitely sensitive to even POSS monofunctionalization.}, number={46}, journal={SOFT MATTER}, publisher={Royal Society of Chemistry (RSC)}, author={Caydamli, Yavuz and Yildirim, Erol and Shen, Jialong and Fang, Xiaomeng and Pasquinelli, Melissa A. and Spontak, Richard J. and Tonelli, Alan E.}, year={2017}, month={Dec}, pages={8672–8677} }
 @article{chirag_melissa_martin_2016, title={Combined experimental and computational study of process-property relationships for bioabsorbable polymers}, volume={4}, DOI={10.3389/conf.fbioe.2016.01.02680}, abstractNote={Statement of Purpose: Bioabsorbable polymers like poly(lactic acid) (PLA) are attractive biomaterials for regenerative medicine and tissue engineering applications due to their inherent property of in vivo resorption over time. However, the same useful property of hydrolytic degradation is a major concern from a manufacturer’s stand point. Studies have shown the influence of melt-processing parameters on the resorption behavior of these biomaterials [1]. For example, higher residual moisture causes rapid hydrolytic degradation during processing, and higher processing temperatures lead to depolymerization, resulting in process induced monomers, which catalyze the degradation process. In addition the extrusion rate can also affect the degradation profile. Thus, the ultimate goal of our study is to determine the optimum processing conditions for bioabsorbable polymers in order to achieve the desired properties of extruded fibers while preventing excess degradation during processing. We propose the use of molecular dynamics (MD) simulations along with the experimental approach to understand the thermal degradation of PLA under various processing conditions.}, journal={Front. Bioeng. Biotechnol.}, publisher={Frontiers Media SA}, author={Chirag, Gajjar and Melissa, Pasquinelli and Martin, King}, year={2016} }
 @inproceedings{zane_pasquinelli_vinueza_chen_hinks_zhang_yildirim_tonelli_2016, title={Flame retardants: New approaches to reduce exposure}, volume={252}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Zane, Cody and Pasquinelli, Melissa and Vinueza, Nelson and Chen, Yufei and Hinks, David and Zhang, Nanshan and Yildirim, Erol and Tonelli, Alan}, year={2016} }
 @article{zhu_yildirim_aly_shen_chen_lu_jiang_kim_tonelli_pasquinelli_et al._2016, title={Hierarchical multi-component nanofiber separators for lithium polysulfide capture in lithium-sulfur batteries: an experimental and molecular modeling study}, volume={4}, ISSN={["2050-7496"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84984804707&partnerID=MN8TOARS}, DOI={10.1039/c6ta04577d}, abstractNote={A multi-functional nanofiber membrane significantly improves the overall performance of Li–S batteries.}, number={35}, journal={JOURNAL OF MATERIALS CHEMISTRY A}, publisher={Royal Society of Chemistry (RSC)}, author={Zhu, Jiadeng and Yildirim, Erol and Aly, Karim and Shen, Jialong and Chen, Chen and Lu, Yao and Jiang, Mengjin and Kim, David and Tonelli, Alan E. and Pasquinelli, Melissa A. and et al.}, year={2016}, pages={13572–13581} }
 @article{hanson_hofmann_pasquinelli_2016, title={Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations}, volume={8}, ISSN={["1944-8244"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84973390706&partnerID=MN8TOARS}, DOI={10.1021/acsami.6b01851}, abstractNote={Copolyesters are a subset of polymers that have the desirable properties of strength and clarity while retaining chemical resistance, and are thus potential candidates for enhancing the impact resistance of soda-lime glass. Adhesion between the polymer and the glass relates to the impact performance of the system, as well as the longevity of the bond between the polymer and the glass under various conditions. Modifying the types of diols and diacids present in the copolyester provides a method for fine-tuning the physical properties of the polymer. In this study, we used molecular dynamics (MD) simulations to examine the influence of the chemical composition of the polymers on adhesion of polymer film laminates to two soda-lime glass surfaces, one tin-rich and one oxygen-rich. By calculating properties such as adhesion energies and contact angles, these results provide insights into how the polymer-glass interaction is impacted by the polymer composition, temperature, and other factors such as the presence of free volume or pi stacking. These results can be used to optimize the adhesion of copolyester films to glass surfaces.}, number={21}, journal={ACS APPLIED MATERIALS & INTERFACES}, publisher={American Chemical Society (ACS)}, author={Hanson, Ben and Hofmann, John and Pasquinelli, Melissa A.}, year={2016}, month={Jun}, pages={13583–13589} }
 @article{tallury_pourdeyhimi_pasquinelli_spontak_2016, title={Macromol. Rapid Commun. 22/2016}, volume={37}, ISSN={1022-1336}, url={http://dx.doi.org/10.1002/MARC.201670085}, DOI={10.1002/marc.201670085}, abstractNote={Front Cover: Shape-memory polymer fibers (SMPFs) by physical design: By decoupling the molecular network and stimuli-responsive species into separate components, we have demonstrated novel, commercial-scale, shape-memory polymer constructs. The two components, a thermoplastic elastomer and a semi-crystalline thermoplastic, are physically integrated via bicomponent melt-spinning and rely on strong interfacial adhesion. The shape-memory properties of these SMPFs can be tuned by physical means. Further details can be found in the article by S. S. Tallury, B. Pourdeyhimi, M. A. Pasquinelli, and R. J. Spontak* on page 1837.}, number={22}, journal={Macromolecular Rapid Communications}, publisher={Wiley}, author={Tallury, Syamal S. and Pourdeyhimi, Behnam and Pasquinelli, Melissa A. and Spontak, Richard J.}, year={2016}, month={Nov}, pages={1785–1785} }
 @article{pasquinelli_yingling_2016, title={Molecular Dynamics Simulations of Nano-biomaterials}, DOI={10.1007/978-94-017-9780-1_402}, journal={Encyclopedia of Nanotechnology}, publisher={Springer Nature}, author={Pasquinelli, Melissa A. and Yingling, Yaroslava G.}, year={2016}, pages={2260–2269} }
 @article{deshmukh_hanson_jiang_pasquinelli_2016, title={Perspectives on the Use of Molecular Dynamics Simulations to Characterize Filler-Matrix Adhesion and Nanocomposite Mechanical Properties}, journal={Interface/Interphase in Polymer Nanocomposites}, publisher={John Wiley & Sons, Inc.}, author={Deshmukh, Sanket A and Hanson, Benjamin J and Jiang, Qian and Pasquinelli, Melissa A}, year={2016}, pages={379–411} }
 @article{tallury_pourdeyhimi_pasquinelli_spontak_2016, title={Physical Microfabrication of Shape-Memory Polymer Systems via Bicomponent Fiber Spinning}, volume={37}, ISSN={["1521-3927"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84990927878&partnerID=MN8TOARS}, DOI={10.1002/marc.201600235}, abstractNote={As emerging technologies continue to require diverse materials capable of exhibiting tunable stimuli‐responsiveness, shape‐memory materials are of considerable significance because they can change size and/or shape in controllable fashion upon environmental stimulation. Of particular interest, shape‐memory polymers (SMPs) have secured a central role in the ongoing development of relatively lightweight and remotely deployable devices that can be further designed with specific surface properties. In the case of thermally‐activated SMPs, two functional chemical species must be present to provide (i) an elastic network capable of restoring the SMP to a previous strain state and (ii) switching elements that either lock‐in or release a temporary strain at a well‐defined thermal transition. While these species are chemically combined into a single macromolecule in most commercially available SMPs, this work establishes that, even though they are physically separated across one or more polymer/polymer interfaces, their shape‐memory properties are retained in melt‐spun bicomponent fibers. In the present study, we investigate the effects of fiber composition and cross‐sectional geometry on both conventional and cold‐draw shape memory, and report surprisingly high levels of strain fixity and recovery that generally improve upon strain cycling.
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}, number={22}, journal={MACROMOLECULAR RAPID COMMUNICATIONS}, publisher={Wiley-Blackwell}, author={Tallury, Syamal S. and Pourdeyhimi, Behnam and Pasquinelli, Melissa A. and Spontak, Richard J.}, year={2016}, month={Nov}, pages={1837–1843} }
 @inproceedings{yildirim_abolins_detwiler_cleven_freeman_el shafei_pasquinelli_2016, title={Role of chemical structure on the alkaline hydrolysis of industrially-relevant copolyester model compounds}, volume={252}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Yildirim, Erol and Abolins, Brendan and Detwiler, Andrew and Cleven, Curt and Freeman, Harold and El Shafei, Ahmed and Pasquinelli, Melissa}, year={2016} }
 @article{yildirim_dakshinamoorthy_peretic_pasquinelli_mathers_2016, title={Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations}, volume={49}, ISSN={["1520-5835"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84994061022&partnerID=MN8TOARS}, DOI={10.1021/acs.macromol.6b01452}, abstractNote={Partition coefficients (LogP) help to quantify hydrophobicity, which can be used to guide the design of polymer electrolytes with targeted properties. Thus, this study combined synthetic experiments and molecular modeling to produce polyester electrolytes that solubilize lithium salts. These polyester electrolytes were derived from natural sources and polymerized with different ratios of polyols (diglycerol, glycerol, and diethylene glycol) and citric acid in the presence of lithium salts (LiTf and LiTFSI). The Fisher esterification produced homogeneous, cross-linked films with high optical transparency, whereas the lithium salts increased glass transition temperatures. The LogP values of monomers and the resulting polyesters were predicted using cheminformatics tools and indicate changing diglycerol to glycerol or diethylene glycol alters the hydrophobicity. Comparison of different molecular modeling methods with predicted LogP values demonstrate that LogP values are a reliable means of tailoring physica...}, number={20}, journal={MACROMOLECULES}, publisher={American Chemical Society (ACS)}, author={Yildirim, Erol and Dakshinamoorthy, Deivasagayam and Peretic, Matthew J. and Pasquinelli, Melissa A. and Mathers, Robert T.}, year={2016}, month={Oct}, pages={7868–7876} }
 @inproceedings{zhang_shen_pasquinelli_hinks_tonelli_2015, place={Geelong, Australia}, title={Design of Safer Flame Retardant Textiles through Inclusion Complex Formation with Cyclodextrins}, booktitle={Proceedings of the Asian Textiles Conference 13}, author={Zhang, N. and Shen, J. and Pasquinelli, M.A. and Hinks, D. and Tonelli, A.E.}, year={2015}, month={Nov} }
 @article{zhang_shen_pasquinelli_hinks_tonelli_2015, title={Formation and characterization of an inclusion complex of triphenyl phosphate and β-cyclodextrin and its use as a flame retardant for polyethylene terephthalate}, volume={120}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84937944788&partnerID=MN8TOARS}, DOI={10.1016/j.polymdegradstab.2015.07.014}, abstractNote={Triphenyl phosphate (TPP) is widely used as a flame retardant (FR). However, recent studies have indicated that FRs like TPP can be detected in household dust and wildlife and could contribute to obesity and osteoporosis in humans. We hypothesize that the formation of an inclusion complex (IC) between TPP and β-cyclodextrin (β-CD) will reduce its toxicological effects, while retaining the flame retarding properties of TPP, since the formation of FR-CD-ICs is expected to eliminate unnecessary loss of FRs, especially volatile FR compounds like TPP, and release them only during a fire when they are actually needed. After creating the TPP-β-CD-IC, we applied it to polyethylene terephthalate (PET) films by a hot press technique. Untreated PET films, as well as PET films embedded with uncomplexed β-CD and TPP, were prepared in the same way and had comparable thicknesses. Flame tests were conducted for all film samples by following a modified ASTM D 6413 standard. TPP-β-CD-IC exhibited flame resistant performance matching that of neat TPP, even though much less TPP was contained in its β-CD-IC. Incorporation of FRs and other chemical additives into textile substrates in the form of their crystalline CD-ICs is a promising way to reduce the exposure of hazardous chemicals to humans and to our environment while not impacting their efficacy.}, journal={Polymer Degradation and Stability}, publisher={Elsevier BV}, author={Zhang, Nanshan and Shen, Jialong and Pasquinelli, Melissa A. and Hinks, David and Tonelli, Alan E.}, year={2015}, pages={244–250} }
 @inproceedings{pasquinelli_jiang_moo-young_2015, place={Raleigh, NC}, title={Interfacial Characteristics of Polymer Nanocomposites via Molecular Dynamics Simulations}, booktitle={Texcomp-12 International Conference Proceedings}, author={Pasquinelli, M.A. and Jiang, Q. and Moo-Young, J.}, year={2015}, month={May} }
 @inproceedings{pasquinelli_tallury_pordeyhimi_spontak_2015, title={Molecular design of shape-memory polymer fibers that are thermally responsive}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84970005825&partnerID=MN8TOARS}, booktitle={Fiber Society 2015 Fall Meeting and Technical Conference - Fibers: Where Tradition Meets Innovation}, author={Pasquinelli, M.A. and Tallury, S.S. and Pordeyhimi, B. and Spontak, R.J.}, year={2015} }
 @inproceedings{hanson_ray_pasquinelli_2015, title={Molecular dynamics study on the influence of copolyeseter composition on adhesion with soda-lime glass}, volume={249}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Hanson, Ben and Ray, Jacob and Pasquinelli, Melissa}, year={2015} }
 @article{tallury_pasquinelli_spontak_pourdeyhimi_2015, title={Multicomponent fibers capable of thermally induced shape recovery and the making thereof}, note={US Patent App. 14/433,317}, author={Tallury, Syamal S and Pasquinelli, Melissa A and Spontak, Richard J and Pourdeyhimi, Benham A}, year={2015}, month={Sep} }
 @inproceedings{cheema_yildrim_arangdad_burk_cleven_detwiler_shamey_pasquinelli_freeman_el-shafei_2015, title={Photo-aging of modified PET-based model compounds}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84970005964&partnerID=MN8TOARS}, booktitle={Fiber Society 2015 Fall Meeting and Technical Conference - Fibers: Where Tradition Meets Innovation}, author={Cheema, H. and Yildrim, E. and Arangdad, K. and Burk, C. and Cleven, C. and Detwiler, A. and Shamey, R. and Pasquinelli, M. and Freeman, H. and El-Shafei, A.}, year={2015} }
 @article{magenau_richards_pasquinelli_savin_mathers_2015, title={Systematic Insights from Medicinal Chemistry To Discern the Nature of Polymer Hydrophobicity}, volume={48}, ISSN={["1520-5835"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84944104614&partnerID=MN8TOARS}, DOI={10.1021/acs.macromol.5b01758}, abstractNote={Predicting polymer hydrophobicity based on monomer structure is an ill-posed problem. Generally, the hydrophobicity of a polymer or a series of polymers has been determined through indirect methods (i.e., contact angle) after polymerization. This sequence presents a problem for the systematic design and rapid evaluation of specialty polymers synthesized via controlled polymerization methods. Here, we propose an approach inspired by medicinal chemistry to predict polymer hydrophobicity based on octanol–water partition coefficients (LogPoct) determined through simple computational approaches. We envisioned that LogPoct, analogous to what is used in drug design, could provide a rational methodology to translate molecular structures of monomers and oligomers into quantifiable hydrophobicity values for polymers. A combination of critical design criteria and the predictive power of LogPoct values, normalized by surface area (LogPoct/SA), accurately assess polymer hydrophobicity. Experimental corroboration with ...}, number={19}, journal={MACROMOLECULES}, publisher={American Chemical Society (ACS)}, author={Magenau, Andrew J. D. and Richards, Jeffrey A. and Pasquinelli, Melissa A. and Savin, Daniel A. and Mathers, Robert T.}, year={2015}, month={Oct}, pages={7230–7236} }
 @article{tallury_mineart_woloszczuk_williams_thompson_pasquinelli_banaszak_spontak_2014, title={Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development}, volume={141}, ISSN={["1089-7690"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84907545888&partnerID=MN8TOARS}, DOI={10.1063/1.4896612}, abstractNote={Molecularly asymmetric triblock copolymers progressively grown from a parent diblock copolymer can be used to elucidate the phase and property transformation from diblock to network-forming triblock copolymer. In this study, we use several theoretical formalisms and simulation methods to examine the molecular-level characteristics accompanying this transformation, and show that reported macroscopic-level transitions correspond to the onset of an equilibrium network. Midblock conformational fractions and copolymer morphologies are provided as functions of copolymer composition and temperature.}, number={12}, journal={JOURNAL OF CHEMICAL PHYSICS}, publisher={AIP Publishing}, author={Tallury, Syamal S. and Mineart, Kenneth P. and Woloszczuk, Sebastian and Williams, David N. and Thompson, Russell B. and Pasquinelli, Melissa A. and Banaszak, Michal and Spontak, Richard J.}, year={2014}, month={Sep} }
 @article{tallury_mineart_woloszczuk_williams_thompson_pasquinelli_banaszak_spontak_2014, title={Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development}, publisher={AIP}, author={Tallury, Syamal S and Mineart, Kenneth P and Woloszczuk, Sebastian and Williams, David N and Thompson, Russell B and Pasquinelli, Melissa A and Banaszak, Michal and Spontak, Richard J}, year={2014} }
 @article{tallury_mineart_woloszczuk_williams_thompson_pasquinelli_banaszak_spontak_2014, title={Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development (vol 141, 121103, 2014)}, volume={141}, ISSN={["1089-7690"]}, url={https://doi.org/10.1063/1.4898353}, DOI={10.1063/1.4898353}, abstractNote={First Page}, number={16}, journal={JOURNAL OF CHEMICAL PHYSICS}, publisher={AIP Publishing}, author={Tallury, Syamal S. and Mineart, Kenneth P. and Woloszczuk, Sebastian and Williams, David N. and Thompson, Russell B. and Pasquinelli, Melissa A. and Banaszak, Michal and Spontak, Richard J.}, year={2014}, month={Oct} }
 @article{liu_moo-young_mcinnis_pasquinelli_zhai_2014, title={Conjugated Polymer Assemblies on Carbon Nanotubes}, volume={47}, ISSN={["1520-5835"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84893491896&partnerID=MN8TOARS}, DOI={10.1021/ma401609q}, abstractNote={The assembling behavior of four thiophene-containing conjugated polymers, regioregular poly(3-hexythiophene) (rr-P3HT), poly(3,3-didodecylquaterthiophene) (PQT-12), poly(2,5-bis(3- tetradecylthiophen-2-yl)thieno[3,2-b]thiophene) (PBTTT-14), and poly(2,5-bis(3-tetradecylthiophen-2-yl)thiophen-2-yl)thiophen-2-ylthiazolo[5,4-d]thiazole) (PTzQT-14), on carbon nanotubes was investigated through microscopic studies of nanowire formation and theoretical simulation. It is found that polymer backbone rigidity and shape influence the attachment mode on carbon nanotubes. rr-P3HT and PQT-12 have a zigzag backbone structure that allows a thermodynamically stable coaxial attachment on CNTs, providing an ordered growth front for the nanowire formation. In contrast, fused rings in PTzQT-14 and PBTTT-14 create a stair-step like backbone structure that causes a kinetically controlled wrapping conformation on CNTs, generating a twisted growth front that hinders the nanowire formation. In addition, the rigidity of polymer ba...}, number={2}, journal={MACROMOLECULES}, publisher={American Chemical Society (ACS)}, author={Liu, Jianhua and Moo-Young, Joseph and McInnis, Matthew and Pasquinelli, Melissa A. and Zhai, Lei}, year={2014}, month={Jan}, pages={705–712} }
 @article{tallury_spontak_pasquinelli_2014, title={Dissipative particle dynamics of triblock copolymer melts: A midblock conformational study at moderate segregation}, volume={141}, ISSN={["1089-7690"]}, url={https://doi.org/10.1063/1.4904388}, DOI={10.1063/1.4904388}, abstractNote={As thermoplastic elastomers, triblock copolymers constitute an immensely important class of shape-memory soft materials due to their unique ability to form molecular networks stabilized by physical, rather than chemical, cross-links. The extent to which such networks develop in triblock and higher-order multiblock copolymers is sensitive to the formation of midblock bridges, which serve to connect neighboring microdomains. In addition to bridges, copolymer molecules can likewise form loops and dangling ends upon microphase separation or they can remain unsegregated. While prior theoretical and simulation studies have elucidated the midblock bridging fraction in triblock copolymer melts, most have only considered strongly segregated systems wherein dangling ends and unsegregated chains become relatively insignificant. In this study, simulations based on dissipative particle dynamics are performed to examine the self-assembly and networkability of moderately segregated triblock copolymers. Utilizing a density-based cluster-recognition algorithm, we demonstrate how the simulations can be analyzed to extract information about microdomain formation and permit explicit quantitation of the midblock bridging, looping, dangling, and unsegregated fractions for linear triblock copolymers varying in chain length, molecular composition, and segregation level. We show that midblock conformations can be sensitive to variations in chain length, molecular composition, and bead repulsion, and that a systematic investigation can be used to identify the onset of strong segregation where the presence of dangling and unsegregated fractions are minimal. In addition, because this clustering approach is robust, it can be used with any particle-based simulation method to quantify network formation of different morphologies for a wide range of triblock and higher-order multiblock copolymer systems.}, number={24}, journal={JOURNAL OF CHEMICAL PHYSICS}, publisher={AIP Publishing}, author={Tallury, Syamal S. and Spontak, Richard J. and Pasquinelli, Melissa A.}, year={2014}, month={Dec} }
 @article{chen_fiber_university_raleigh_usa._hanson_pasquinelli_2014, title={Molecular Dynamics Simulations for Predicting Surface Wetting}, volume={1}, DOI={10.3934/matersci.2014.2.121}, abstractNote={The investigation of wetting of a solid surface by a liquid provides important insights; the contact angle of a liquid droplet on a surface provides a quantitative measurement of this interaction and the degree of attraction or repulsion of that liquid type by the solid surface. Molecular dynamics (MD) simulations are a useful way to examine the behavior of liquids on solid surfaces on a nanometer scale. Thus, we surveyed the state of this field, beginning with the fundamentals of wetting calculations to an examination of the different MD methodologies used. We highlighted some of the advantages and disadvantages of the simulations, and look to the future of computer modeling to understand wetting and other liquid-solid interaction phenomena.}, number={2}, journal={AIMS Materials Science}, publisher={American Institute of Mathematical Sciences (AIMS)}, author={Chen, Jing and Fiber and University, North Carolina State and Raleigh and USA. and Hanson, Ben J. and Pasquinelli, Melissa A.}, year={2014}, pages={121–131} }
 @article{chen_fiber_university_raleigh_usa._hanson_pasquinelli_2014, title={Molecular Dynamics Simulations for Predicting Surface Wetting}, volume={1}, DOI={10.3934/matersci.2014.1.121}, abstractNote={The investigation of wetting of a solid surface by a liquid provides important insights; the contact angle of a liquid droplet on a surface provides a quantitative measurement of this interaction and the degree of attraction or repulsion of that liquid type by the solid surface. Molecular dynamics (MD) simulations are a useful way to examine the behavior of liquids on solid surfaces on a nanometer scale. Thus, we surveyed the state of this field, beginning with the fundamentals of wetting calculations to an examination of the different MD methodologies used. We highlighted some of the advantages and disadvantages of the simulations, and look to the future of computer modeling to understand wetting and other liquid-solid interaction phenomena.}, number={2}, journal={AIMS Materials Science}, publisher={American Institute of Mathematical Sciences (AIMS)}, author={Chen, Jing and Fiber and University, North Carolina State and Raleigh and USA. and Hanson, Ben J. and Pasquinelli, Melissa A.}, year={2014}, pages={121–131} }
 @article{quddus_rojas_pasquinelli_2014, title={Molecular Dynamics Simulations of the Adhesion of a Thin Annealed Film of Oleic Acid onto Crystalline Cellulose}, volume={15}, ISSN={["1526-4602"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84898618457&partnerID=MN8TOARS}, DOI={10.1021/bm500088c}, abstractNote={Molecular dynamics simulations were used to characterize the wetting behavior of crystalline cellulose planes in contact with a thin oily film of oleic acid. Cellulose crystal planes with higher molecular protrusions and increased surface area produced stronger adhesion if compared to other crystal planes due to enhanced wetting and hydrogen bonding. The detailed characteristics of crystal plane features and the contribution of directional hydrogen bonding was investigated. Similarly, oleophilicity of the cellulose planes increased with the increase in surface roughness and number of directional hydrogen bonds. These results correlate with conclusions drawn from experimental studies such as adhesion of an ink vehicle on cellulose surface.}, number={4}, journal={BIOMACROMOLECULES}, publisher={American Chemical Society (ACS)}, author={Quddus, Mir A. A. R. and Rojas, Orlando J. and Pasquinelli, Melissa A.}, year={2014}, month={Apr}, pages={1476–1483} }
 @article{jiang_tallury_qiu_pasquinelli_2014, title={Molecular dynamics simulations of the effect of the volume fraction on unidirectional polyimide-carbon nanotube nanocomposites}, volume={67}, ISSN={["1873-3891"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84892781848&partnerID=MN8TOARS}, DOI={10.1016/j.carbon.2013.10.016}, abstractNote={Molecular dynamics (MD) simulations were used to predict the effect of the reinforcement volume fraction on a unidirectional nanocomposite comprised of a polyimide and multi-walled carbon nanotubes (MWCNTs). We derived a modified volume fraction equation that takes the interface into account, and thus can precisely calculate the volume fraction of the reinforcement. From the MD simulations, both the stress and the modulus are predicted to increase with increasing number of MWCNTs as a function of a constantly applied strain, although some interesting observations were made in comparison to a pure polyimide system that is ordered, akin to the pre-nucleated crystalline system. In addition, we developed an approach to indirectly predict the change in the degree of order in the matrix with the addition of the CNT reinforcements. The results suggest that the degree of ordering increases with an increase in the volume fraction of MWCNTs, especially at the polymer–CNT interface according to number density plots of the polymer, which is consistent with the hypothesis that CNTs can act as nucleation sites for the crystallization of the polymer matrix.}, journal={CARBON}, publisher={Elsevier BV}, author={Jiang, Qian and Tallury, Syamal S. and Qiu, Yiping and Pasquinelli, Melissa A.}, year={2014}, month={Feb}, pages={440–448} }
 @article{tallury_mineart_woloszczuk_williams_thompson_pasquinelli_banaszak_spontak_2014, title={Publisher's Note:“Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development”[J. Chem. Phys. 141, 121103 (2014)]}, volume={141}, number={16}, journal={The Journal of chemical physics}, publisher={AIP}, author={Tallury, Syamal S and Mineart, Kenneth P and Woloszczuk, Sebastian and Williams, David N and Thompson, Russell B and Pasquinelli, Melissa A and Banaszak, Michal and Spontak, Richard J}, year={2014}, pages={169901} }
 @inproceedings{gurarslan_pasquinelli_tonelli_2013, title={Combined experimental and simulation approach to tailor the microstructures of polymer materials through inclusion complex formation and subsequent release}, volume={245}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Gurarslan, Alper and Pasquinelli, Melissa A and Tonelli, Alan E}, year={2013} }
 @inproceedings{spontak_tallury_ghosh_pasquinelli_pourdeyhimi_2013, title={Thermoplastic elastomer systems for stimulated shape change: From electrical actuation to thermal recovery}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84969786883&partnerID=MN8TOARS}, booktitle={International Symposium on Fibers Interfacing the World}, author={Spontak, R.J. and Tallury, S.S. and Ghosh, T.K. and Pasquinelli, M.A. and Pourdeyhimi, B.}, year={2013} }
 @article{gurarslan_pasquinelli_tonelli_2012, title={COMPARATIVE THREADING OF GUEST POLYMERS BY HOST CYCLODEXTRINS: MODELING AND EXPERIMENTAL OBSERVATIONS}, volume={53}, number={1}, journal={Polymer Preprints}, author={Gurarslan, Alper and Pasquinelli, Melissa A and Tonelli, Alan E}, year={2012}, pages={406} }
 @article{jiang_tallury_pasquinelli_2012, title={Carbon Nanotube and Polyimide Interactions: A Molecular Dynamics Study}, volume={53}, number={2}, journal={Polymer Preprints}, author={Jiang, Q. and Tallury, S. and Pasquinelli, M.}, year={2012}, pages={71} }
 @inproceedings{tallury_pasquinelli_spontak_2012, title={Characteristics of interfaces in ABA triblock copolymer/homopolymer systems from simulations and theory}, volume={244}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Tallury, Syamal S and Pasquinelli, Melissa A and Spontak, Richard J}, year={2012} }
 @article{liu_he_salas_pasquinelli_genzer_rojas_2012, title={Experimental and Computational Study of the Effect of Alcohols on the Solution and Adsorption Properties of a Nonionic Symmetric Triblock Copolymer}, volume={116}, ISSN={1520-6106 1520-5207}, url={http://dx.doi.org/10.1021/jp207190c}, DOI={10.1021/jp207190c}, abstractNote={This study investigates the effect of alcohols on the solution and adsorption properties of symmetric triblock nonionic copolymers comprising blocks of ethylene oxide (EO) and propylene oxide (PO) (EO(37)PO(56)EO(37)). The cloud point, surface tension, critical micelle concentration (CMC), and maximum packing at the air-water interface are determined, and the latter is compared to the amount of polymer that adsorbs from solution onto polypropylene (PP) and cellulose surfaces. The interaction energy and radius of micelles are calculated by using molecular dynamics (MD) simulations. Equivalent MD bead parameters were used in dynamic density functional theory (DDFT) simulations to study the influence of alcohols on the phase behavior of EO(37)PO(56)EO(37) and its adsorption on PP from aqueous solutions. The simulation results agree qualitatively with the experimental observations. Ethanol acts as a good cosolvent for EO(37)PO(56)EO(37) and reduces the amount of EO(37)PO(56)EO(37) that adsorbs on PP surfaces; however, little or no influence is observed on the adsorption on cellulose. Interestingly, longer chain alcohols, such as 1-pentanol, produce the opposite effect. Overall, the solution and adsorption properties of nonionic symmetric triblock copolymers in the presence of alcohols are rationalized by changes in solvency and the hydrophobic effect.}, number={4}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Liu, Xiaomeng and He, Feng and Salas, Carlos and Pasquinelli, Melissa A. and Genzer, Jan and Rojas, Orlando J.}, year={2012}, month={Jan}, pages={1289–1298} }
 @book{chang_goldsmith_tornero-velez_tan_grulke_chen_ulrich_lindstrom_pasquinelli_rabinowitz_et al._2012, title={In silico strategies for modeling stereoselective metabolism of pyrethroids}, volume={1099}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84905658108&partnerID=MN8TOARS}, DOI={10.1021/bk-2012-1099.ch016}, abstractNote={In silico methods are invaluable tools to researchers seeking to understand and predict metabolic processes within PBPK models. Even though these methods have been successfully utilized to predict and quantify metabolic processes, there are many challenges involved. Stereochemical processes are a particular challenge since they require computational methods that can elucidate 3D structures and their inherent conformational dependence within a biological context. Developed methods to estimate stereoselective metabolic hydrolysis in mammals are presented to aid PBPK modelers in determining qualitative as well as quantitative relationships among the chiral pyrethroid pesticides. We illustrate a case example of rat serum carboxylesterase (rsCE)-mediated hydrolysis of 27 pyrethroid stereisomers elucidated through a proposed three-step in silico workflow. The methodology involves (i) a pharmacophore structural qualifier/filter to determine whether or not a particular stereoisomer is indeed a viable substrate, and (ii) a mechanism-specific quantitative structure activity relationship (QSAR) to predict metabolic rate constants. Our strategy extends the utility of pharmacophore filters in the reduction of misclassification of mechanistically competent substrates, while strengthening the utility of QSAR models within PK/PD model development.}, journal={ACS Symposium Series}, publisher={American Chemical Society (ACS)}, author={Chang, Daniel T. and Goldsmith, Michael-Rock and Tornero-Velez, Rogelio and Tan, Yu-Mei and Grulke, Christopher M. and Chen, Ling-Jen and Ulrich, Elin M. and Lindstrom, Andrew B. and Pasquinelli, Melissa A. and Rabinowitz, James R. and et al.}, year={2012}, pages={245–269} }
 @article{liu_li_krause_pasquinelli_rojas_2012, title={Mesoscopic Simulations of the Phase Behavior of Aqueous EO19PO29EO19 Solutions Confined and Sheared by Hydrophobic and Hydrophilic Surfaces}, volume={4}, ISSN={["1944-8252"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84863067883&partnerID=MN8TOARS}, DOI={10.1021/am200917h}, abstractNote={The MesoDyn method is used to investigate associative structures in aqueous solution of a nonionic triblock copolymer consisting of poly(propylene oxide) capped on both ends with poly(ethylene oxide) chains. The effect of adsorbing (hydrophobic) and nonadsorbing (hydrophilic) solid surfaces in contact with aqueous solutions of the polymer is elucidated. The macromolecules form self-assembled structures in solution. Confinement under shear forces is investigated in terms of interfacial behavior and association. The formation of micelles under confinement between hydrophilic surfaces occurs faster than in bulk aqueous solution while layered structures assemble when the polymers are confined between hydrophobic surfaces. Micelles are deformed under shear rates of 1 μs(-1) and eventually break to form persistent, adsorbed layered structures. As a result, surface damage under frictional forces is prevented. Overall, this study indicates that aqueous triblock copolymers of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) (Pluronics, EO(m)PO(n)EO(m)) act as a boundary lubricant for hydrophobic surfaces but not for hydrophilic ones.}, number={1}, journal={ACS APPLIED MATERIALS & INTERFACES}, publisher={American Chemical Society (ACS)}, author={Liu, Hongyi and Li, Yan and Krause, Wendy E. and Pasquinelli, Melissa A. and Rojas, Orlando J.}, year={2012}, month={Jan}, pages={87–95} }
 @inbook{pasquinelli_yingling_2012, title={Molecular Dynamics Simulations of Nano-Bio Materials}, booktitle={Encyclopedia of Nanotechnology}, publisher={Springer, Dordrecht}, author={Pasquinelli, Melissa A and Yingling, Yaroslava G}, year={2012}, pages={1454–1463} }
 @article{tallury_smyth_cakmak_pasquinelli_2012, title={Molecular dynamics simulations of interactions between polyanilines in their inclusion complexes with β-cyclodextrins}, volume={116}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84857387776&partnerID=MN8TOARS}, DOI={10.1021/jp206745q}, abstractNote={Conductive polymers have several applications such as in flexible displays, solar cells, and biomedical sensors. An inclusion complex of a conductive polymer and cyclodextrin is desired for some applications such as for molecular wires. In this study, different orientations of β-cyclodextrin rings on a single polyaniline (PANI) chain in an alternating emeraldine form were simulated using molecular dynamics. The simulations were performed in an implicit solvent environment that corresponds to experimental conditions. When the larger opening of the β-cyclodextrin toroids face the same direction, the cyclodextrins tend to repel each other. Alternating the orientation of the β-cyclodextrins on the chain causes the β-cyclodextrin rings to be more attractive to one another and form pairs or stacks of rings. These simulations explain how the β-cyclodextrins can be used to shield the polyaniline from outside chemical action by analyzing the PANI/cyclodextrin interactions from a molecular perspective.}, number={7}, journal={Journal of Physical Chemistry B}, publisher={American Chemical Society}, author={Tallury, Syamal S. and Smyth, Margaret B. and Cakmak, Enes and Pasquinelli, Melissa A.}, year={2012}, pages={2023–2030} }
 @book{quddus_rojas_pasquinelli_2012, title={Molecular dynamics simulations of the thermal stability of crystalline cellulose surfaces coated with oleic acid}, volume={1107}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84898630112&partnerID=MN8TOARS}, DOI={10.1021/bk-2012-1107.ch010}, abstractNote={The thermal stability of different types of oleic acid films on a crystalline cellulose surface has been investigated through molecular dynamics simulations. The thin film was observed to become disordered upon heating, resulting in the evaporation of oleic acid molecules. This effect is expected to contribute to the performance of cellulose, for example in packaging, where food contamination can be facilitated. In contrast, double layers and annealed coatings remained stable over the temperature range tested in this simulation.}, journal={ACS Symposium Series}, publisher={na}, author={Quddus, Mir A. A. R. and Rojas, Orlando J. and Pasquinelli, Melissa A.}, year={2012}, pages={191–208} }
 @inproceedings{quddus_rojas_pasquinelli_2012, title={Molecular dynamics simulations of the thermal stability of oleic acid films on a crystalline cellulose surface}, volume={243}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Quddus, Mir AAR and Rojas, Orlando J and Pasquinelli, Melissa A}, year={2012} }
 @inproceedings{pasquinelli_he_liu_rojas_2012, title={Multiscale simulations of the adsorption of aqueous PEOnPPOmPEOn triblock copolymers onto hydrophobic and hydrophilic polymer surfaces}, volume={244}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Pasquinelli, Melissa A and He, Feng and Liu, Hongyi and Rojas, Orlando J}, year={2012} }
 @article{liu_li_krause_rojas_pasquinelli_2012, title={The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces}, volume={116}, ISSN={["1520-6106"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84863136276&partnerID=MN8TOARS}, DOI={10.1021/jp209024r}, abstractNote={The goal of this work was to use molecular dynamics (MD) simulations to build amorphous surface layers of polypropylene (PP) and cellulose and to inspect their physical and interfacial properties. A new method to produce molecular models for these surfaces was developed, which involved the use of a "soft" confining layer comprised of a xenon crystal. This method compacts the polymers into a density distribution and a degree of molecular surface roughness that corresponds well to experimental values. In addition, calculated properties such as density, cohesive energy density, coefficient of thermal expansion, and the surface energy agree with experimental values and thus validate the use of soft confining layers. The method can be applied to polymers with a linear backbone such as PP as well as those whose backbones contain rings, such as cellulose. The developed PP and cellulose surfaces were characterized by their interactions with water. It was found that a water nanodroplet spreads on the amorphous cellulose surfaces, but there was no significant change in the dimension of the droplet on the PP surface; the resulting MD water contact angles on PP and amorphous cellulose surfaces were determined to be 106 and 33°, respectively.}, number={5}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, publisher={American Chemical Society}, author={Liu, Hongyi and Li, Yan and Krause, Wendy E. and Rojas, Orlando J. and Pasquinelli, Melissa A.}, year={2012}, month={Feb}, pages={1570–1578} }
 @article{liu_li_krause_rojas_pasquinelli_2012, title={The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces}, volume={116}, ISSN={1520-6106 1520-5207}, url={http://dx.doi.org/10.1021/jp301233x}, DOI={10.1021/jp301233x}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionThe Soft-Confined Method for Creating Molecular Models of Amorphous Polymer SurfacesHongyi Liu, Yan Li, Wendy E. Krause, Orlando J. Rojas*, and Melissa A. Pasquinelli*Cite this: J. Phys. Chem. B 2012, 116, 8, 2633Publication Date (Web):February 16, 2012Publication History Published online16 February 2012Published inissue 1 March 2012https://pubs.acs.org/doi/10.1021/jp301233xhttps://doi.org/10.1021/jp301233xcorrectionACS PublicationsCopyright © 2012 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views332Altmetric-Citations1LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (96 KB) Get e-Alertsclose Get e-Alerts}, number={8}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Liu, Hongyi and Li, Yan and Krause, Wendy E. and Rojas, Orlando J. and Pasquinelli, Melissa A.}, year={2012}, month={Feb}, pages={2633–2633} }
 @article{thakur_pasquinelli_2011, title={Adapting Visual-Analytical Tools for the Exploration of Structural and Dynamical Features of Polymer Conformations}, volume={20}, ISSN={["1521-3919"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-79956072011&partnerID=MN8TOARS}, DOI={10.1002/mats.201000086}, abstractNote={Abstract}, number={4}, journal={MACROMOLECULAR THEORY AND SIMULATIONS}, publisher={WILEY-VCH Verlag}, author={Thakur, Sidharth and Pasquinelli, Melissa A.}, year={2011}, month={May}, pages={286–298} }
 @inproceedings{pasquinelli_joines_2011, title={Integrating computing into thermodynamics: Lessons learned}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-80051873747&partnerID=MN8TOARS}, booktitle={ASEE Annual Conference and Exposition, Conference Proceedings}, author={Pasquinelli, M.A. and Joines, J.}, year={2011} }
 @inproceedings{quddus_pasquinelli_rojas_2011, title={MD study of adhesion on crystalline cellulose}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84859597741&partnerID=MN8TOARS}, booktitle={TAPPI International Conference on Nanotechnology for Renewable Materials 2011}, author={Quddus, M. and Pasquinelli, M. and Rojas, O.J.}, year={2011}, pages={722–745} }
 @article{tallury_pasquinelli_2011, title={MODELING THE INTERFACIAL PHENOMENA OF POLYMER-SWCNT INTERACTIONS VIA MOLECULAR DYNAMICS SIMULATIONS}, volume={52}, number={1}, journal={Polymer Preprints}, author={Tallury, Syamal S and Pasquinelli, Melissa A}, year={2011}, pages={303} }
 @article{liu_li_krause_pasquinelli_rojas_2011, title={Mesoscopic simulations of the phase behavior of aqueous EO19PO29EO19 solutions confined and sheared by hydrophobic and hydrophilic surfaces}, volume={4}, number={1}, journal={ACS applied materials & interfaces}, publisher={American Chemical Society}, author={Liu, Hongyi and Li, Yan and Krause, Wendy E and Pasquinelli, Melissa A and Rojas, Orlando J}, year={2011}, pages={87–95} }
 @article{vasanthan_white_gyanwali_shin_majikes_pasquinelli_tonelli_2011, title={Unexpected Results from the Comparison of Solid-State Conformations and C-13 NMR Spectra of Poly (trimethylene terephthalate) and Its Model Compounds}, volume={44}, ISSN={["0024-9297"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-80052469025&partnerID=MN8TOARS}, DOI={10.1021/ma201305e}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVNoteNEXTUnexpected Results from the Comparison of Solid-State Conformations and 13C NMR Spectra of Poly (trimethylene terephthalate) and Its Model CompoundsN. Vasanthan†, J. L. White‡, G. Gyanwali‡, I. D. Shin§, J. Majikes∥, M. A. Pasquinelli∥, and A. E. Tonelli*∥View Author Information† Department of Chemistry, Long Island University, Brooklyn, New York 11201, United States‡ Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, United States§ College of Pharmacy & Health Sciences, Campbell University, Buies Creek, North Carolina 27506, United States∥ Fiber & Polymer Science, North Carolina State University, Campus Box 8301, Raleigh, North Carolina 27695-8301, United StatesE-mail: [email protected]Cite this: Macromolecules 2011, 44, 17, 7050–7055Publication Date (Web):August 17, 2011Publication History Received9 June 2011Revised1 August 2011Published online17 August 2011Published inissue 13 September 2011https://pubs.acs.org/doi/10.1021/ma201305ehttps://doi.org/10.1021/ma201305ebrief-reportACS PublicationsCopyright © 2011 American Chemical SocietyRequest reuse permissionsArticle Views361Altmetric-Citations3LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Carbene compounds,Carbonyls,Conformation,Phenyls,Resonance structures Get e-Alerts}, number={17}, journal={MACROMOLECULES}, publisher={American Chemical Society}, author={Vasanthan, N. and White, J. L. and Gyanwali, G. and Shin, I. D. and Majikes, J. and Pasquinelli, M. A. and Tonelli, A. E.}, year={2011}, month={Sep}, pages={7050–7055} }
 @inproceedings{pasquinelli_tallury_2010, title={A Systematic Study of Noncovalent Interactions Between Polymers and Carbon Nanotubes via Molecular Dynamics Simulations}, booktitle={APS Meeting Abstracts}, author={Pasquinelli, Melissa and Tallury, Syamal}, year={2010} }
 @article{tallury_pasquinelli_2010, title={Effect of aliphatic segment length on nylon-SWCNT interactions via molecular dynamics simulations}, volume={51}, number={1}, journal={Polymer Preprints}, author={Tallury, Syamal S and Pasquinelli, Melissa A}, year={2010}, pages={207} }
 @inproceedings{quddus_rojas_pasquinelli_2010, title={Effect of cellulose surface orientation on contaminant adhesion studied by molecular dynamics simulation}, volume={239}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Quddus, Mir A and Rojas, Orlando J and Pasquinelli, Melissa A}, year={2010} }
 @inproceedings{thakur_tallury_pasquinelli_2010, title={Exploration of polymer conformational similarities in polymer-carbon nanotube interfaces}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-77952730801&partnerID=MN8TOARS}, DOI={10.1109/secon.2010.5453860}, abstractNote={We are using molecular simulations to investigate the interface between the polymer matrix and the carbon nanotube reinforcement, which is the key aspect of the bulk properties of nanocomposites. These simulations are typically analyzed with standard techniques like graphs and animations; however, existing methods are limited for certain exploratory tasks for analyzing the interfacial domains. We present a supplemental exploratory approach that employs standard effective visual-analytical techniques to analyze spatial and temporal properties of the polymer-carbon nanotube interfaces. Our approach is based on a computational method that uses a numerical measure of similarity to compare multiple molecular conformations. We discuss some numerical measures for exploring the behavior of polymer molecules in interfacial domains and present a matrix-based visualization to display and explore local and global similarity relationships of the polymer structures, including dynamical aspects. These methods constitute our initial efforts for using visual-analytical tools to relate the interfacial dynamics to macroscopic properties of the nanocomposite interfaces.}, booktitle={Proceedings of the IEEE SoutheastCon 2010 (SoutheastCon)}, publisher={Institute of Electrical and Electronics Engineers (IEEE)}, author={Thakur, Sidharth and Tallury, Syamal and Pasquinelli, Melissa A.}, year={2010}, month={Mar}, pages={320–323} }
 @article{tallury_pasquinelli_2010, title={Molecular Dynamics Simulations of Flexible Polymer Chains Wrapping Single-Walled Carbon Nanotubes}, volume={114}, ISSN={["1520-6106"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-77950266139&partnerID=MN8TOARS}, DOI={10.1021/jp908001d}, abstractNote={The goal of this study is to explore the interface between single-walled carbon nanotubes (SWCNTs) and polymer chains with flexible backbones in vacuo via molecular dynamics (MD) simulations. These simulations investigate whether the polymers prefer to wrap the SWCNT, what the molecular details of that interface are, and how the interfacial interaction is affected by the chemical composition and structure of the polymer. The simulations indicate that polymers with flexible backbones tend to wrap around the SWCNT, although not in any distinct conformation; no helical conformations were observed. PAN with the cyano side group showed a preference for transversing the length of the SWCNT rather than wrapping around its diameter, and the cyano group prefers to align parallel to the SWCNT surface. Flexible backbone polymers with bulky and aromatic side groups such as PS and PMMA prefer intrachain coiling rather than wrapping the SWCNT. Moment of inertia plots as a function of time quantify the interplay between intrachain coiling and adsorption to the SWCNT surface.}, number={12}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, publisher={ACS Publications}, author={Tallury, Syamal S. and Pasquinelli, Melissa A.}, year={2010}, month={Apr}, pages={4122–4129} }
 @article{tallury_pasquinelli_2010, title={Molecular Dynamics Simulations of Polymers with Stiff Backbones Interacting with Single-Walled Carbon Nanotubes}, volume={114}, ISSN={["1520-5207"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-77954898628&partnerID=MN8TOARS}, DOI={10.1021/jp101191j}, abstractNote={The goal of this study is to explore the interface between single-walled carbon nanotubes (SWCNTs) and polymer chains with semiflexible and stiff backbones in vacuum via molecular dynamics (MD) simulations, which complements our previous work with flexible backbone polymers. These simulations investigate the structural and dynamical features of interactions with the SWCNT, such as how the polymers prefer to interface with the SWCNT and how the interfacial interaction is affected by the chemical composition and structure of the polymer. The simulations indicate that polymers with stiff and semiflexible backbones tend to wrap around the SWCNT with more distinct conformations than those with flexible backbones. Aromatic moieties along the backbone appear to dictate the adsorption conformation, which is likely due to the preference for optimizing pi-pi interactions, although the presence of bulky aliphatic side chains can hinder those interactions. Moment of inertia plots as a function of time indicate that the adsorption of polymers with stiff backbones tends to be a two-step process, in contrast to flexible backbones.}, number={29}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, publisher={American Chemical Society}, author={Tallury, Syamal S. and Pasquinelli, Melissa A.}, year={2010}, month={Jul}, pages={9349–9355} }
 @inproceedings{pasquinelli_thakur_2010, title={Visual-Analytical Exploration of the Microstructure of Polymer-Based Nanomaterials}, note={Acceptance Rate: By invitation only.}, author={Pasquinelli, M.A. and Thakur, S.A.}, year={2010}, month={Aug} }
 @inproceedings{thakur_rhyne_2009, title={Data vases: 2d and 3d plots for visualizing multiple time series}, booktitle={International Symposium on Visual Computing}, author={Thakur, Sidharth and Rhyne, Theresa-Marie}, year={2009}, pages={929–938} }
 @inproceedings{pasquinelli_tallury_2009, title={Molecular dynamics simulations of nanocomposites comprised of single-walled carbon nanotubes in various polymer environments}, volume={237}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Pasquinelli, Melissa A and Tallury, Syamal S}, year={2009} }
 @inproceedings{pasquinelli_tallury_2009, title={Molecular simulations of the interfacial characteristics of polymer nanocomposites}, volume={1}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84898414800&partnerID=MN8TOARS}, booktitle={IMETI 2009 - 2nd International Multi-Conference on Engineering and Technological Innovation, Proceedings}, author={Pasquinelli, M.A. and Tallury, S.S.}, year={2009} }
 @book{thakur_tallury_pasquinelli_rhyne_2009, title={Visualization of the molecular dynamics of polymers and carbon nanotubes}, volume={5876 LNCS}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-72449127683&partnerID=MN8TOARS}, DOI={10.1007/978-3-642-10520-3_12}, abstractNote={Research domains that deal with complex molecular systems often employ computer-based thermodynamics simulations to study molecular interactions and investigate phenomena at the nanoscale. Many visual and analytic methods have proven useful for analyzing the results of molecular simulations; however, these methods have not been fully explored in many emerging domains. In this paper we explore visual-analytics methods to supplement existing standard methods for studying the spatial-temporal dynamics of polymer-nanotube interface. Our methods are our first steps towards the overall goal of understanding macroscopic properties of the composites by investigating dynamics and chemical properties of the interface. We discuss a standard computational approach for comparing polymer conformations using numerical measures of similarities and present matrix- and graph-based representations of the similarity relationships for some polymer structures.}, number={PART 2}, journal={Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)}, publisher={Springer Science \mathplus Business Media}, author={Thakur, Sidharth and Tallury, Syamal and Pasquinelli, Melissa A. and Rhyne, Theresa-Marie}, year={2009}, pages={129–139} }
 @article{rabinowitz_goldsmith_little_pasquinelli_2008, title={Computational molecular modeling for evaluating the toxicity of environmental chemicals: Prioritizing bioassay requirements}, volume={116}, ISSN={["0091-6765"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-45749105529&partnerID=MN8TOARS}, DOI={10.1289/ehp.11077}, abstractNote={Background The human health risk from exposure to environmental chemicals often must be evaluated when relevant elements of the preferred data are unavailable. Therefore, strategies are needed that can predict this information and prioritize the outstanding data requirements for the risk evaluation. Many modes of molecular toxicity require the chemical or one of its biotransformation products to interact with specific biologic macromolecules (i.e., proteins and DNA). Molecular modeling approaches may be adapted to study the interactions of environmental chemicals with biomolecular targets. Objective In this commentary we provide an overview of the challenges that arise from applying molecular modeling tools developed and commonly used for pharmaceutical discovery to the problem of predicting the potential toxicities of environmental chemicals. Discussion The use of molecular modeling tools to predict the unintended health and environmental consequences of environmental chemicals differs strategically from the use of the same tools in the pharmaceutical discovery process in terms of the goals and potential applications. It also requires consideration of the greater diversity of chemical space and binding affinity domains than is covered by pharmaceuticals. Conclusion Molecular modeling methods offer one of several complementary approaches to evaluate the risk to human health and the environment as a result of exposure to environmental chemicals. These tools can streamline the hazard assessment process by simulating possible modes of action and providing virtual screening tools that can help prioritize bioassay requirements. Tailoring these strategies to the particular challenges presented by environmental chemical interactions make them even more effective.}, number={5}, journal={ENVIRONMENTAL HEALTH PERSPECTIVES}, publisher={National Institute of Environmental Health Science}, author={Rabinowitz, James R. and Goldsmith, Michael-Rock and Little, Stephen B. and Pasquinelli, Melissa A.}, year={2008}, month={May}, pages={573–577} }
 @inproceedings{joines_pasquinelli_2008, title={Using student owned computing and tablet PCs to teach engineering problem solving using Excel and VBA to Textile Students}, booktitle={Proceedings of the Textiles Futures Conference}, author={Joines, J.A. and Pasquinelli, M.A.}, year={2008}, month={Aug} }
 @inproceedings{liu_krause_hinestroza_pasquinelli_rojas_2007, title={CELL 68-Molecular dynamics simulation during shear in fiber processing}, volume={233}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Liu, Hongyi and Krause, Wendy E and Hinestroza, Juan P and Pasquinelli, Melissa A and Rojas, Orlando J}, year={2007}, pages={744–744} }
 @article{zoellner_pasquinelli_bernhardt_beratan_2007, title={Protein phosphorylation and intermolecular electron transfer: A joint experimental and computational study of a hormone biosynthesis pathway}, volume={129}, ISSN={["1520-5126"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-34247130559&partnerID=MN8TOARS}, DOI={10.1021/ja064803j}, abstractNote={Protein phosphorylation is a common regulator of enzyme activity. Chemical modification of a protein surface, including phosphorylation, could alter the function of biological electron-transfer reactions. However, the sensitivity of intermolecular electron-transfer kinetics to post-translational protein modifications has not been widely investigated. We have therefore combined experimental and computational studies to assess the potential role of phosphorylation in electron-transfer reactions. We investigated the steroid hydroxylating system from bovine adrenal glands, which consists of adrenodoxin (Adx), adrenodoxin reductase (AdR), and a cytochrome P450, CYP11A1. We focused on the phosphorylation of Adx at Thr-71, since this residue is located in the acidic interaction domain of Adx, and a recent study has demonstrated that this residue is phosphorylated by casein kinase 2 (CK2) in vitro.1 Optical biosensor experiments indicate that the presence of this phosphorylation slightly increases the binding affinity of oxidized Adx with CYP11A1ox but not AdRox. This tendency was confirmed by KA values extracted from Adx concentration-dependent stopped-flow experiments that characterize the interaction between AdRred and Adxox or between Adxred and CYP11A1ox. In addition, acceleration of the electron-transfer kinetics measured with stopped-flow is seen only for the phosphorylated Adx-CYP11A1 reaction. Biphasic reaction kinetics are observed only when Adx is phosphorylated at Thr-71, and the Brownian dynamics (BD) simulations suggest that this phosphorylation may enhance the formation of a secondary Adx-CYP11A1 binding complex that provides an additional electron-transfer pathway with enhanced coupling.}, number={14}, journal={JOURNAL OF THE AMERICAN CHEMICAL SOCIETY}, publisher={American Chemical Society}, author={Zoellner, Andy and Pasquinelli, Melissa A. and Bernhardt, Rita and Beratan, David N.}, year={2007}, month={Apr}, pages={4206–4216} }
 @article{perry_goldsmith_williams_radick_christenson_gorham_pasquinelli_toone_beratan_simon_et al._2006, title={Binding of warfarin influences the acid-base equilibrium of H242 in sudlow site I of human serum albumin}, volume={82}, ISSN={["1751-1097"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-33750726406&partnerID=MN8TOARS}, DOI={10.1562/2006-02-23-RA-811}, abstractNote={ABSTRACT}, number={5}, journal={PHOTOCHEMISTRY AND PHOTOBIOLOGY}, publisher={Blackwell Publishing Ltd Oxford, UK}, author={Perry, J.L. and Goldsmith, M.R. and Williams, T.R. and Radick, K. and Christenson, T. and Gorham, J. and Pasquinelli, Melissa and Toone, E.J. and Beratan, D.N. and Simon, J.D. and et al.}, year={2006}, pages={1365–1369} }
 @inproceedings{yaron_pasquinelli_liu_2003, title={Modeling the consequences of disorder on the photophysics of conjugated polymers: Do excitons and charges see the same disorder?}, volume={226}, booktitle={ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY}, author={Yaron, D and Pasquinelli, M and Liu, LA}, year={2003}, pages={U290–U291} }
 @article{pasquinelli_yaron_2003, title={Quantum chemical investigation of biexcitons in conjugated polymers}, volume={118}, ISSN={["1089-7690"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-0037837740&partnerID=MN8TOARS}, DOI={10.1063/1.1565100}, abstractNote={The formation of biexcitons in conjugated polymers is examined within the Pariser–Parr–Pople (PPP) model of polyacetylene. The calculations are done using a scattering formalism that provides a size-consistent description of excited states containing both single and double electron–hole pair excitations. The excited-state absorption spectrum from the 1 1Bu exciton state was calculated and examined for signatures of biexciton formation. Calculations were performed on polyenes with up to 9 unit cells, and on long chains using periodic boundary conditions. While polyenes with 7 to 31 unit cells exhibit states with some of the features expected for biexcitons, such states are not seen in the limit of long chains. This suggests that, within the two-band model considered here, exciton–exciton interactions are not of sufficient strength to lead to biexciton formation in the limit of long chains, and that their presence in shorter chains is due to confinement effects. In the long-chain limit, transitions are found to states consisting of overlapping electron–hole pairs, but these states have energies above that required to make two free excitons. These states may result from scattering resonances between excitons.}, number={17}, journal={JOURNAL OF CHEMICAL PHYSICS}, publisher={AIP}, author={Pasquinelli, MA and Yaron, D}, year={2003}, month={May}, pages={8082–8092} }
 @inproceedings{pasquinelli_beratan_2003, title={Theoretical studies of the effects of phosphorylation on protein electron transfer chains}, volume={84}, number={2}, booktitle={BIOPHYSICAL JOURNAL}, author={Pasquinelli, MA and Beratan, DN}, year={2003}, pages={149A–150A} }
 @phdthesis{pasquinelli_2002, title={An Effective Particle Approach to the Photophysics of Conjugated Polymers}, school={Ph. D. Thesis, Carnegie Mellon University}, author={Pasquinelli, Melissa Anne}, year={2002} }
 @inproceedings{pasquinelli_yaron_2001, title={Understanding Exciton Motion in Disordered Conjugated Polymers via Energy Landscapes Derived from Quantum Chemistry}, booktitle={APS March Meeting Abstracts}, author={Pasquinelli, Melissa and Yaron, David}, year={2001} }
 @article{pasquinelli_yaron_1999, title={Energy landscapes for effective particles in conjugated polymers}, volume={101}, ISSN={["0379-6779"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-0032590793&partnerID=MN8TOARS}, DOI={10.1016/S0379-6779(98)01424-6}, abstractNote={The interplay between the form of an effective particle and its dynamics is explored theoretically, using singles configuration-interaction (S-CI) calculations on a polyene chain with 40 carbon atoms. The lowest-energy exciton obtained from a full S-CI calculation is compared to that obtained when the exciton is constrained to remain centered on a particular unit cell. Both the effective masses and the energy landscapes (the energy as a function of position along the chain) are in good agreement. This indicates that the dynamics have little effect on the form of the exciton itself. This decoupling of form and dynamics can be used to obtain significant computational savings. In addition, energy landscapes may be useful constructs for exploring the effects of defects and non-uniform morphology on the photophysics, as demonstrated here by examining the effects of a chain-end defect on the exciton.}, number={1-3}, journal={SYNTHETIC METALS}, publisher={Elsevier BV}, author={Pasquinelli, MA and Yaron, D}, year={1999}, month={May}, pages={518–519} }
 @article{rabinowitz_goldsmith_little_pasquinelli, title={Environmental health perspectives Volume: 116 ISSN: 0091-6765 ISO Abbreviation: Environ. Health Perspect. Publication Date: 2008 May}, journal={Detail:}, author={Rabinowitz, James R and Goldsmith, Michael-Rock and Little, Stephen B and Pasquinelli, Melissa A} }
 @article{vaid_pasquinelli_king, title={Integrating Experiments and Molecular Dynamics Simulations to Understand the Degradation Mechanisms of Bioresorbable Fibers}, author={Vaid, Radhika and Pasquinelli, Melissa A and King, Martin W} }
 @article{pasquinelli_tallury, title={Molecular simulations of the interfacial characteristics of polymer nanocomposites}, author={PASQUINELLI, Melissa A and TALLURY, Syamal S} }
 @article{tallury_pasquinelli_pourdeyhimi_spontak_basu, title={Quasistatic and Continuous Dynamic Mechanical Behavior of Bicomponent Fibers}, author={Tallury, Syamal S and Pasquinelli, Melissa A and Pourdeyhimi, Behnam and Spontak, Richard J and Basu, Sandip} }
 @article{pasquinelli_little_laws_rabinowitz, title={Virtual Screening for Endocrine Disrupting Compounds}, volume={1}, number={2}, journal={Target}, author={Pasquinelli, Melissa A and Little, Stephen and Laws, Susan and Rabinowitz, James}, pages={3} }