2020 Virtual AIChE Annual Meeting

Session: Development of Intermolecular Potential Models

Chair

Neeraj Rai, Mississippi State University

Co-Chair

Nav Nidhi Rajput, Tufts University

Presentations

08:00 AM

(16a) Generating Intermolecular Potentials from Atom Probe Tomography Experiments
David Keffer, Adam Spannaus, Alex Greenhalgh, Vasileios Maroulas, Piotr Luszczek, Peter K. Liaw

08:15 AM

(16b) Relative Resolution: Implementation in Lammps of Aqueous Solutions
Aviel Chaimovich

08:30 AM

(16c) Transferable Potentials for Phase Equilibria. the Second-Generation United-Atom Description for Perfluoroethane.
Joern Siepmann, Jiangtao Wu, Tao Yang

08:45 AM

(16d) Development of Accurate Surrogate Models for Crystal Structure Prediction: Bridging the Gap between Force Fields and DFT
Isaac J. Sugden, David H. Bowskill, Claire S. Adjiman, Constantinos C. Pantelides

09:00 AM

(16f) Towards a Deep Learning Potential for Anhydrous Proton Transport.
Karl Johnson, Siddarth Achar

09:15 AM

(16g) Molecular Modeling to Aid the Separation of Azeotropic Mixtures of High Global Warming Potential Hydrofluorocarbon Refrigerants Using Ionic Liquids
Bridgette Befort, Ryan DeFever, Alexander Dowling, Edward Maginn

09:30 AM

(16h) Transferable Bond Valence Interatomic Potentials for the Accurate and Reliable Nanoscale Simulation of Ferroelectric Solid Solutions
Robert B. Wexler, Yubo Qi, Andrew Rappe

09:45 AM

(16i) The Open Force Field Initiative: Current Efforts Towards Transferable Force Fields for Biological and Organic Molecules
Michael Shirts, Michael K. Gilson, David L. Mobley, John Chodera, Lee-Ping Wang

10:00 AM

(16j) Unsupervised Optimization of Non-Bonded Parameters in Molecular Mechanics Force Fields Using the Particle Swarm Method.
Younes Nejahi, Gregory Schwing, Loren Schwiebert, Jeffrey Potoff