2023 AIChE Annual Meeting

Session: Development of Intermolecular Potential Models

Chair

Neeraj Rai, Mississippi State University

Co-Chair

Andrew Paluch, Miami University

Presentations

03:30 PM

(311a) Representing Stereoisomer Effects in a Coarse-Grained Model of Thermoplastic Polymer Poly(etherketoneketone)
Chris Jones, Jenny Fothergill, Rainier Barrett, Eric Jankowski

03:46 PM

(311b) The Open Force Field “Rosemary” Release and New Approaches to Chemically Transferable Force Fields
John D. Chodera, Michael R. Shirts, David L. Mobley, Michael K. Gilson

04:02 PM

(311c) Validation of New Bayesian-Optimization Tuned Interatomic Potentials for Hydrofluorocarbons (HFCs), Perfluoroalkanes and Simple Alkanes.
Barnabas Agbodekhe, Edward Maginn

04:18 PM

(311d) Bayesian Optimization of Lennard-Jones Forcefields for Aqueous Lanthanide Ions
Kevin Hinkle, Aaron Winget