Melissa Pasquinelli she|her

Microplastic and Nanoplastic Pollution: Characterization, Transport, Fate, and Remediation Strategies

Zhang, W., Pasquinelli, M., & Li, Y. (2022, January). FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING, Vol. 16.

Molecular Insights into the Interfacial Properties of Cellulose Surfaces with Varying Types of Ionic Liquid Epoxies

ACS APPLIED POLYMER MATERIALS, 4(5), 3734–3742.

Molecular Modeling Study of the Genotoxicity of the Sudan I and Sudan II Azo Dyes and Their Metabolites

FRONTIERS IN CHEMISTRY, 10.

Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data

Sattor, A. K., Pervaje, A. K., Pasquinelli, M. A., Khan, S. A., & Santiso, E. E. (2022, January 19). MACROMOLECULES, Vol. 55.

Temporal evolution of the behavior of absorbed moisture in a damaged polymer-quartz composite: A molecular dynamics study

COMPUTATIONAL MATERIALS SCIENCE, 214.

Ammonia Sensing Performance of Polyaniline-Coated Polyamide 6 Nanofibers

ACS OMEGA, 6(13), 8950–8957.

Cyclization kinetics of gel-spun polyacrylonitrile/aldaric-acid sugars using the isoconversional approach

Banerjee, D., Dedmon, H., Rahmani, F., Pasquinelli, M., & Ford, E. (2021, October 23). JOURNAL OF APPLIED POLYMER SCIENCE, Vol. 10.

Effects of Ionic Liquid Nanoconfinement on the CO2/CH4 Separation in Poly(vinylidene fluoride)/1-Ethyl-3-methylimidazolium Thiocyanate Membranes

ACS APPLIED MATERIALS & INTERFACES, 13(37), 44460–44469.

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

SOFT MATTER, 17(10), 2942–2956.

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations (vol 17, pg 2942, 2021)

Guha, R. D., Idolor, O., Berkowitz, K., Pasquinelli, M., & Grace, L. R. (2021, May 28). SOFT MATTER, Vol. 5.

Hydrolytic Degradation of Polylactic Acid Fibers as a Function of pH and Exposure Time

MOLECULES, 26(24).

Process-Property Relationships for Melt-Spun Poly(lactic acid) Yarn

ACS OMEGA, 6(24), 15920–15928.

Solution size variation of linear and dendritic bis-MPA analogs using DOSY-H-1 NMR

POLYMER CHEMISTRY, 12(10), 1507–1517.

X-ray photoelectron spectroscopy study on the photodegradation of copolyester model compounds

JOURNAL OF APPLIED POLYMER SCIENCE, 138(2).

Bioresorbable Polymers for Surgical Suture Applications

In Encyclopedia of Renewable and Sustainable Materials.

Interfacial characteristics of carbon nanotube-polyimide nanocomposite by molecular dynamics simulation

Nanotechnology Reviews.

Network topology and stability of homologous multiblock copolymer physical gels

The Journal of Chemical Physics.

Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution

The Journal of Physical Chemistry B, 124(2), 404–412.

Synthesis and Characterization of a Leucine-Based Block Co-Polypeptide: The Effect of the Leucine Zipper on Self-Assembly

Biomacromolecules, 21(6), 2463–2472.

Improved Eco-Friendliness of a Common Flame Retardant through Inclusion Complexation with Cyclodextrins

ACS Applied Polymer Materials, 1(10), 2768–2777.

Influence of UV stabilizers on the weathering of PETG and PCTT films

JOURNAL OF APPLIED POLYMER SCIENCE, 136(47).

Photodegradation of copolyester films: A mechanistic study

Journal of Applied Polymer Science, 136(10), 47148.

Role of Local Polymer Conformations on the Diverging Glass Transition Temperatures and Dynamic Fragilities of Isotactic-, Syndiotactic-, and Atactic-Poly(methyl methacrylate)s

Macromolecules, 52(10), 3897–3908.

Communication: Molecular-level description of constrained chain topologies in multiblock copolymer gel networks

JOURNAL OF CHEMICAL PHYSICS, 148(23).

Microphase-Separated Morphologies and Molecular Network Topologies in Multiblock Copolymer Gels

Macromolecules, 51(14), 5173–5181.

Thermoplastic Elastomer Systems Containing Carbon Nanofibers as Soft Piezoresistive Sensors

ACS OMEGA, 3(10), 12648–12657.

Complex Phase Behavior and Network Characteristics of Midblock-Solvated Triblock Copolymers as Physically Cross-Linked Soft Materials

ACS APPLIED MATERIALS & INTERFACES, 9(46), 39940–39944.

Integrating Experiments and MD Simulations to Determine Degradation of Poly-4-Hydroxybutyrate (P4HB) For Surgical Suture Applications

Proceedings of the Technical Medical Textiles Conference. Presented at the Stuggart, Germany. Stuggart, Germany.

Nanoscale considerations responsible for diverse macroscopic phase behavior in monosubstituted isobutyl-POSS/poly(ethylene oxide) blends

SOFT MATTER, 13(46), 8672–8677.

Combined experimental and computational study of process-property relationships for bioabsorbable polymers

Front. Bioeng. Biotechnol., 4.

Flame retardants: New approaches to reduce exposure

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 252.

Hierarchical multi-component nanofiber separators for lithium polysulfide capture in lithium-sulfur batteries: an experimental and molecular modeling study

JOURNAL OF MATERIALS CHEMISTRY A, 4(35), 13572–13581.

Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations

ACS APPLIED MATERIALS & INTERFACES, 8(21), 13583–13589.

Macromol. Rapid Commun. 22/2016

Macromolecular Rapid Communications, 37(22), 1785–1785.

Molecular Dynamics Simulations of Nano-biomaterials

Encyclopedia of Nanotechnology, pp. 2260–2269.

Perspectives on the Use of Molecular Dynamics Simulations to Characterize Filler-Matrix Adhesion and Nanocomposite Mechanical Properties

Interface/Interphase in Polymer Nanocomposites, 379–411.

Physical Microfabrication of Shape-Memory Polymer Systems via Bicomponent Fiber Spinning

MACROMOLECULAR RAPID COMMUNICATIONS, 37(22), 1837–1843.

Role of chemical structure on the alkaline hydrolysis of industrially-relevant copolyester model compounds

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 252.

Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations

MACROMOLECULES, 49(20), 7868–7876.

Design of Safer Flame Retardant Textiles through Inclusion Complex Formation with Cyclodextrins

Proceedings of the Asian Textiles Conference 13. Presented at the Geelong, Australia. Geelong, Australia.

Formation and characterization of an inclusion complex of triphenyl phosphate and β-cyclodextrin and its use as a flame retardant for polyethylene terephthalate

Polymer Degradation and Stability, 120, 244–250.

Interfacial Characteristics of Polymer Nanocomposites via Molecular Dynamics Simulations

Texcomp-12 International Conference Proceedings. Presented at the Raleigh, NC. Raleigh, NC.

Molecular design of shape-memory polymer fibers that are thermally responsive

Fiber Society 2015 Fall Meeting and Technical Conference - Fibers: Where Tradition Meets Innovation. http://www.scopus.com/inward/record.url?eid=2-s2.0-84970005825&partnerID=MN8TOARS

Molecular dynamics study on the influence of copolyeseter composition on adhesion with soda-lime glass

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 249.

Multicomponent fibers capable of thermally induced shape recovery and the making thereof

Tallury, S. S., Pasquinelli, M. A., Spontak, R. J., & Pourdeyhimi, B. A. (2015, September).

Photo-aging of modified PET-based model compounds

Fiber Society 2015 Fall Meeting and Technical Conference - Fibers: Where Tradition Meets Innovation. http://www.scopus.com/inward/record.url?eid=2-s2.0-84970005964&partnerID=MN8TOARS

Systematic Insights from Medicinal Chemistry To Discern the Nature of Polymer Hydrophobicity

MACROMOLECULES, 48(19), 7230–7236.

Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development

AIP.

Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development

JOURNAL OF CHEMICAL PHYSICS, 141(12).

Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development (vol 141, 121103, 2014)

Tallury, S. S., Mineart, K. P., Woloszczuk, S., Williams, D. N., Thompson, R. B., Pasquinelli, M. A., … Spontak, R. J. (2014, October 28). JOURNAL OF CHEMICAL PHYSICS, Vol. 141.

Conjugated Polymer Assemblies on Carbon Nanotubes

MACROMOLECULES, 47(2), 705–712.

Dissipative particle dynamics of triblock copolymer melts: A midblock conformational study at moderate segregation

JOURNAL OF CHEMICAL PHYSICS, 141(24).

Molecular Dynamics Simulations for Predicting Surface Wetting

AIMS Materials Science, 1(2), 121–131.

Molecular Dynamics Simulations for Predicting Surface Wetting

AIMS Materials Science, 1(2), 121–131.

Molecular Dynamics Simulations of the Adhesion of a Thin Annealed Film of Oleic Acid onto Crystalline Cellulose

BIOMACROMOLECULES, 15(4), 1476–1483.

Molecular dynamics simulations of the effect of the volume fraction on unidirectional polyimide-carbon nanotube nanocomposites

CARBON, 67, 440–448.

Publisher's Note:“Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development”[J. Chem. Phys. 141, 121103 (2014)]

The Journal of Chemical Physics, 141(16), 169901.

Combined experimental and simulation approach to tailor the microstructures of polymer materials through inclusion complex formation and subsequent release

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 245.

Thermoplastic elastomer systems for stimulated shape change: From electrical actuation to thermal recovery

International Symposium on Fibers Interfacing the World. http://www.scopus.com/inward/record.url?eid=2-s2.0-84969786883&partnerID=MN8TOARS

COMPARATIVE THREADING OF GUEST POLYMERS BY HOST CYCLODEXTRINS: MODELING AND EXPERIMENTAL OBSERVATIONS

Polymer Preprints, 53(1), 406.

Carbon Nanotube and Polyimide Interactions: A Molecular Dynamics Study

Polymer Preprints, 53(2), 71.

Characteristics of interfaces in ABA triblock copolymer/homopolymer systems from simulations and theory

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244.

Experimental and Computational Study of the Effect of Alcohols on the Solution and Adsorption Properties of a Nonionic Symmetric Triblock Copolymer

The Journal of Physical Chemistry B, 116(4), 1289–1298.

In silico strategies for modeling stereoselective metabolism of pyrethroids

In ACS Symposium Series (Vol. 1099, pp. 245–269).

Mesoscopic Simulations of the Phase Behavior of Aqueous EO19PO29EO19 Solutions Confined and Sheared by Hydrophobic and Hydrophilic Surfaces

ACS APPLIED MATERIALS & INTERFACES, 4(1), 87–95.

Molecular Dynamics Simulations of Nano-Bio Materials

In Encyclopedia of Nanotechnology (pp. 1454–1463). Springer, Dordrecht.

Molecular dynamics simulations of interactions between polyanilines in their inclusion complexes with β-cyclodextrins

Journal of Physical Chemistry B, 116(7), 2023–2030.

Molecular dynamics simulations of the thermal stability of crystalline cellulose surfaces coated with oleic acid

In ACS Symposium Series (Vol. 1107, pp. 191–208).

Molecular dynamics simulations of the thermal stability of oleic acid films on a crystalline cellulose surface

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 243.

Multiscale simulations of the adsorption of aqueous PEOnPPOmPEOn triblock copolymers onto hydrophobic and hydrophilic polymer surfaces

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244.

The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces

JOURNAL OF PHYSICAL CHEMISTRY B, 116(5), 1570–1578.

The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces

The Journal of Physical Chemistry B, 116(8), 2633–2633.

Adapting Visual-Analytical Tools for the Exploration of Structural and Dynamical Features of Polymer Conformations

MACROMOLECULAR THEORY AND SIMULATIONS, 20(4), 286–298.

Integrating computing into thermodynamics: Lessons learned

ASEE Annual Conference and Exposition, Conference Proceedings. http://www.scopus.com/inward/record.url?eid=2-s2.0-80051873747&partnerID=MN8TOARS

MD study of adhesion on crystalline cellulose

TAPPI International Conference on Nanotechnology for Renewable Materials 2011, 722–745. http://www.scopus.com/inward/record.url?eid=2-s2.0-84859597741&partnerID=MN8TOARS

MODELING THE INTERFACIAL PHENOMENA OF POLYMER-SWCNT INTERACTIONS VIA MOLECULAR DYNAMICS SIMULATIONS

Polymer Preprints, 52(1), 303.

Mesoscopic simulations of the phase behavior of aqueous EO19PO29EO19 solutions confined and sheared by hydrophobic and hydrophilic surfaces

ACS Applied Materials & Interfaces, 4(1), 87–95.

Unexpected Results from the Comparison of Solid-State Conformations and C-13 NMR Spectra of Poly (trimethylene terephthalate) and Its Model Compounds

MACROMOLECULES, 44(17), 7050–7055.

A Systematic Study of Noncovalent Interactions Between Polymers and Carbon Nanotubes via Molecular Dynamics Simulations

APS Meeting Abstracts.

Effect of aliphatic segment length on nylon-SWCNT interactions via molecular dynamics simulations

Polymer Preprints, 51(1), 207.

Effect of cellulose surface orientation on contaminant adhesion studied by molecular dynamics simulation

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 239.

Exploration of polymer conformational similarities in polymer-carbon nanotube interfaces

Proceedings of the IEEE SoutheastCon 2010 (SoutheastCon), 320–323.

Molecular Dynamics Simulations of Flexible Polymer Chains Wrapping Single-Walled Carbon Nanotubes

JOURNAL OF PHYSICAL CHEMISTRY B, 114(12), 4122–4129.

Molecular Dynamics Simulations of Polymers with Stiff Backbones Interacting with Single-Walled Carbon Nanotubes

JOURNAL OF PHYSICAL CHEMISTRY B, 114(29), 9349–9355.

Visual-Analytical Exploration of the Microstructure of Polymer-Based Nanomaterials

Pasquinelli, M. A., & Thakur, S. A. (2010, August).

Data vases: 2d and 3d plots for visualizing multiple time series

International Symposium on Visual Computing, 929–938.

Molecular dynamics simulations of nanocomposites comprised of single-walled carbon nanotubes in various polymer environments

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 237.

Molecular simulations of the interfacial characteristics of polymer nanocomposites

IMETI 2009 - 2nd International Multi-Conference on Engineering and Technological Innovation, Proceedings, 1. http://www.scopus.com/inward/record.url?eid=2-s2.0-84898414800&partnerID=MN8TOARS

Visualization of the molecular dynamics of polymers and carbon nanotubes

In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (pp. 129–139).

Computational molecular modeling for evaluating the toxicity of environmental chemicals: Prioritizing bioassay requirements

ENVIRONMENTAL HEALTH PERSPECTIVES, 116(5), 573–577.

Using student owned computing and tablet PCs to teach engineering problem solving using Excel and VBA to Textile Students

Proceedings of the Textiles Futures Conference.

CELL 68-Molecular dynamics simulation during shear in fiber processing

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 233, 744–744.

Protein phosphorylation and intermolecular electron transfer: A joint experimental and computational study of a hormone biosynthesis pathway

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(14), 4206–4216.

Binding of warfarin influences the acid-base equilibrium of H242 in sudlow site I of human serum albumin

PHOTOCHEMISTRY AND PHOTOBIOLOGY, 82(5), 1365–1369.

Modeling the consequences of disorder on the photophysics of conjugated polymers: Do excitons and charges see the same disorder?

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 226, U290–U291.

Quantum chemical investigation of biexcitons in conjugated polymers

JOURNAL OF CHEMICAL PHYSICS, 118(17), 8082–8092.

Theoretical studies of the effects of phosphorylation on protein electron transfer chains

BIOPHYSICAL JOURNAL, 84(2), 149A–150A.

An Effective Particle Approach to the Photophysics of Conjugated Polymers

Ph. D. Thesis, Carnegie Mellon University.

Understanding Exciton Motion in Disordered Conjugated Polymers via Energy Landscapes Derived from Quantum Chemistry

APS March Meeting Abstracts.

Energy landscapes for effective particles in conjugated polymers

Pasquinelli, M. A., & Yaron, D. (1999, May). SYNTHETIC METALS, Vol. 101, pp. 518–519.

Environmental health perspectives Volume: 116 ISSN: 0091-6765 ISO Abbreviation: Environ. Health Perspect. Publication Date: 2008 May

Rabinowitz, J. R., Goldsmith, M.-R., Little, S. B., & Pasquinelli, M. A. Detail:

Integrating Experiments and Molecular Dynamics Simulations to Understand the Degradation Mechanisms of Bioresorbable Fibers

Vaid, R., Pasquinelli, M. A., & King, M. W.

Molecular simulations of the interfacial characteristics of polymer nanocomposites

PASQUINELLI, M. A., & TALLURY, S. S.

Quasistatic and Continuous Dynamic Mechanical Behavior of Bicomponent Fibers

Tallury, S. S., Pasquinelli, M. A., Pourdeyhimi, B., Spontak, R. J., & Basu, S.

Virtual Screening for Endocrine Disrupting Compounds

Pasquinelli, M. A., Little, S., Laws, S., & Rabinowitz, J. Target, 1(2), 3.