2023 AIChE Annual Meeting

Session: Development of Intermolecular Potential Models

Chair

Rai, N., Mississippi State University

Co-Chair

Paluch, A., Miami University

Presentations

03:30 PM

(311a) Representing Stereoisomer Effects in a Coarse-Grained Model of Thermoplastic Polymer Poly(etherketoneketone)
Jones, C., Fothergill, J., Barrett, R., Jankowski, E.

03:46 PM

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

04:02 PM

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

04:18 PM

(311d) Bayesian Optimization of Lennard-Jones Forcefields for Aqueous Lanthanide Ions
Hinkle, K., Winget, A.