2023 AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation

Chair

Co-Chairs

Mukhopadhyay, S., The Dow Chemical Company
Muhich, C., Arizona State University
Agrawal, M., Brown University

Presentations

12:30 PM

(508a) Machine Learning Enabled Development of Accurate Force Fields for Hydrofluorocarbons
Maginn, E., Wang, N., Dowling, A., Carlozo, M., Marin Rimoldi, E.

12:48 PM

(508b) Quantitative in silico Prediction of the Rate of Protodeboronation By a Mechanistic Density Functional Theory-Aided Algorithm
Lapkin, A. A., Wigh, D., Tissot, M., Pasau, P., Goodman, J.

01:06 PM

(508c) Assessment of Thermodynamic Models Using Brown’s Characteristic Curves
Stephan, S., Urschel, M.

01:24 PM

(508d) An Application of Complex Modeling in Biology: Studying Mechanochemical Dependence of Intracellular Entry Efficiency
Wang, X., Danuser, G., Chen, Z., Schmid, S.

02:00 PM

(508f) Theoretical Assessment of PET Pyrolysis Via Reactive Molecular Dynamic Simulation and Kinetic Modeling
Lin, L. C., Ma, S., Bakshi, B.

02:18 PM

(508g) Efficient Simulation of Complex Fluid Phase Diagrams within Self-Consistent Field Theory Using Bayesian Optimization
Arturo, S. G., Aou, K., Chao, H., Dermody, D., Edsall, W., Emerson, J., Grzesiak, K., Kulshreshtha, A., Mwasame, P. M., Fare, C., Pitera, J. W., Pyzer-Knapp, E.

02:36 PM

(508h) Investigating the Effect of Topology on the Shape Memory Properties of Thermoset Shape Memory Polymers Using Coarse-Grained Molecular Dynamics Simulations
Nourian, P., Peters, A. J., Wick, C. D.