@article{clark_thacker_mcgill_miles_westmoreland_efimenko_genzer_santiso_2021, title={DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol}, volume={125}, ISSN={["1520-5215"]}, url={https://doi.org/10.1021/acs.jpca.1c00850}, DOI={10.1021/acs.jpca.1c00850}, abstractNote={Polyesters synthesized from 2,2,4,4-tetramethyl-1,3-cyclobutanediol (TMCD) and terephthalic acid (TPA) are improved alternatives to toxic polycarbonates based on bisphenol A. In this work, we use ωB97X-D/LANL2DZdp calculations, in the presence of a benzaldehyde polarizable continuum model solvent, to show that esterification of TMCD and TPA will reduce and subsequently dehydrate a dimethyl tin oxide catalyst, becoming ligands on the now four-coordinate complex. This reaction then proceeds most plausibly by an intramolecular acyl-transfer mechanism from the tin complex, aided by a coordinated proton donor such as hydronium. These findings are a key first step in understanding polyester synthesis and avoiding undesirable side reactions during production.}, number={23}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, publisher={American Chemical Society (ACS)}, author={Clark, Jennifer A. and Thacker, Pranav J. and McGill, Charles J. and Miles, Jason R. and Westmoreland, Phillip R. and Efimenko, Kirill and Genzer, Jan and Santiso, Erik E.}, year={2021}, month={Jun}, pages={4943–4956} }
 @article{clark_santiso_2021, title={SAFT-gamma-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water}, volume={125}, ISSN={["1520-5207"]}, DOI={10.1021/acs.jpcb.1c00851}, abstractNote={Determining unlike-pair interaction parameters, whether for group contribution equation of state or molecular simulations, is a challenge for the prediction of thermodynamic properties. As the number of components and their respective complexity increase, it becomes impractical to fit all the unlike interactions. Lorentz-Berthelot combining rules work well for systems, where the main interactions are dispersion forces, but they do not account for electrostatics. In this work, we derive predictive combining rules within the SAFT-γ-Mie framework. In the resulting model, the unlike-pair interactions account for the effect of ionization energies, partial charges, dipole moments, and quadrupole moments. We then estimate these properties for molecular fragments using density functional theory calculations and demonstrate their use to obtain realistic cross-interaction energies without the need for experimental data. An open-source python package, Multipole Approach to Predictively Scale Cross-Interactions, is included to facilitate use of the methods presented in this work. A good qualitative agreement was obtained for all phase equilibria calculations of binary mixtures containing carbon dioxide with propane, hexane, benzene, and water, as well as mixtures of hexane and benzene. Finally, we discuss future improvements to our methodology, including the use of physical insights when fitting self-interaction parameters.}, number={15}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Clark, Jennifer A. and Santiso, Erik E.}, year={2021}, month={Apr}, pages={3867–3882} }
 @article{locker_clark_sundaram_2021, title={Structural modifications of soda-lime silicate glasses using femtosecond pulse-laser irradiation}, volume={12}, ISSN={["2041-1294"]}, DOI={10.1111/ijag.15823}, abstractNote={Abstract}, number={1}, journal={INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE}, author={Locker, Sean and Clark, Jennifer A. and Sundaram, S. K.}, year={2021}, month={Jan}, pages={25–35} }
 @article{clark_santiso_frischknecht_2019, title={Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)}, volume={151}, ISSN={["1089-7690"]}, DOI={10.1063/1.5116684}, abstractNote={A coarse-grained model previously used to simulate Nafion using dissipative particle dynamics (DPD) is modified to describe sulfonated Diels-Alder poly(phenylene) (SDAPP) polymers. The model includes a proton-hopping mechanism similar to the Grotthuss mechanism. The intramolecular parameters for SDAPP are derived from atomistic molecular dynamics (MD) simulation using the iterative Boltzmann inversion. The polymer radii of gyration, domain morphologies, and cluster distributions obtained from our DPD model are in good agreement with previous atomistic MD simulations. As found in the atomistic simulations, the DPD simulations predict that the SDAPP nanophase separates into hydrophobic polymer domains and hydrophilic domains that percolate through the system at sufficiently high sulfonation and hydration levels. Increasing sulfonation and/or hydration leads to larger proton and water diffusion constants, in agreement with experimental measurements in SDAPP. In the DPD simulations, the proton hopping (Grotthuss) mechanism becomes important as sulfonation and hydration increase, in qualitative agreement with experiment. The turning on of the hopping mechanism also roughly correlates with the point at which the DPD simulations exhibit clear percolated, hydrophilic domains, demonstrating the important effects of morphology on proton transport.}, number={10}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Clark, Jennifer A. and Santiso, Erik E. and Frischknecht, Amalie L.}, year={2019}, month={Sep} }
 @article{long_clark_benyounes_shen_dong_wei_2016, title={Optimal Design and Economic Evaluation of Dividing-Wall Columns}, volume={39}, ISSN={["1521-4125"]}, DOI={10.1002/ceat.201500106}, abstractNote={Abstract}, number={6}, journal={CHEMICAL ENGINEERING & TECHNOLOGY}, author={Long, Hai and Clark, Jennifer and Benyounes, Hassiba and Shen, Weifeng and Dong, Lichun and Wei, Shun'an}, year={2016}, month={Jun}, pages={1077–1086} }