2023 AIChE Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation

Chair

Co-Chairs

Sukrit Mukhopadhyay, The Dow Chemical Company
Christopher Muhich, Arizona State University
Mayank Agrawal, Brown University

Presentations

12:30 PM

(508a) Machine Learning Enabled Development of Accurate Force Fields for Hydrofluorocarbons
Edward Maginn, Ning Wang, Alexander Dowling, Montana Carlozo, Eliseo Marin Rimoldi

12:48 PM

(508b) Quantitative in silico Prediction of the Rate of Protodeboronation By a Mechanistic Density Functional Theory-Aided Algorithm
Alexei A. Lapkin, Daniel Wigh, Matthieu Tissot, Patrick Pasau, Jonathan Goodman

01:06 PM

(508c) Assessment of Thermodynamic Models Using Brown’s Characteristic Curves
Simon Stephan, Maximilian Urschel

01:24 PM

(508d) An Application of Complex Modeling in Biology: Studying Mechanochemical Dependence of Intracellular Entry Efficiency
Xinxin Wang, Gaudenz Danuser, Zhiming Chen, Sandra Schmid

02:00 PM

(508f) Theoretical Assessment of PET Pyrolysis Via Reactive Molecular Dynamic Simulation and Kinetic Modeling
Li-Chiang Lin, Shuangxiu Ma, Bhavik Bakshi

02:18 PM

(508g) Efficient Simulation of Complex Fluid Phase Diagrams within Self-Consistent Field Theory Using Bayesian Optimization
Steven G. Arturo, Kaoru Aou, Huikuan Chao, Daniel Dermody, William Edsall, Jillian Emerson, Kathryn Grzesiak, Arjita Kulshreshtha, Paul M. Mwasame, Clyde Fare, Jed W. Pitera, Edward Pyzer-Knapp

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
Pouria Nourian, Andrew J. Peters, Collin D. Wick