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Proceedings
2020 Virtual AIChE Annual Meeting
Engineering Sciences and Fundamentals
Development of Intermolecular Potential Models
2020 Virtual AIChE Annual Meeting
Session: Development of Intermolecular Potential Models
Chair
Rai, N.
, Mississippi State University
Co-Chair
Rajput, N. N.
, Tufts University
Presentations
08:00 AM
(16a) Generating Intermolecular Potentials from Atom Probe Tomography Experiments
08:15 AM
(16b) Relative Resolution: Implementation in Lammps of Aqueous Solutions
08:30 AM
(16c) Transferable Potentials for Phase Equilibria. the Second-Generation United-Atom Description for Perfluoroethane.
08:45 AM
(16d) Development of Accurate Surrogate Models for Crystal Structure Prediction: Bridging the Gap between Force Fields and DFT
09:00 AM
(16f) Towards a Deep Learning Potential for Anhydrous Proton Transport.
09:15 AM
(16g) Molecular Modeling to Aid the Separation of Azeotropic Mixtures of High Global Warming Potential Hydrofluorocarbon Refrigerants Using Ionic Liquids
09:30 AM
(16h) Transferable Bond Valence Interatomic Potentials for the Accurate and Reliable Nanoscale Simulation of Ferroelectric Solid Solutions
09:45 AM
(16i) The Open Force Field Initiative: Current Efforts Towards Transferable Force Fields for Biological and Organic Molecules
10:00 AM
(16j) Unsupervised Optimization of Non-Bonded Parameters in Molecular Mechanics Force Fields Using the Particle Swarm Method.