2022 Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation for Complex Fluids and Phase Behavior

Chair

Arturo, S. G., The Dow Chemical Company

Co-Chairs

Mukhopadhyay, S., The Dow Chemical Company
Muhich, C., Arizona State University
Browning, A., Schrodinger, Inc.
Agrawal, M., Brown University

Presentations

08:00 AM

(431a) A Quantitative, Molecular Simulations Based, Kinetic Model of Acid Gas Absorption in Aqueous Amines
de Meyer, F., Poulain, B., Rozanska, X.

08:30 AM

(431b) Accessible DPD Models for Structured Formulations Via Automated and Atomistically-Driven Parameterization
Nicholson, D. A., Shelley, J. C., Browning, A., Misra, M., Afzal, M. A. F., Mileo, P. G. M., Kwak, H. S., Halls, M. D.

08:50 AM

(431c) Multi-Scale Simulations Relevant for Hydrates Management
Striolo, A., Striolo, A.

09:10 AM

(431d) Progress Towards Alchemical Simulations Driven By Many-Body Gradient-Domain Machine Learning
Keith, J., Maldonado, A. M.

09:30 AM

(431e) Exploration of the Retention Mechanism in Supercritical Fluid Chromatography by Molecular Simulations
Siepmann, J., Chang, C. K., Wroniuk, F. L., Saw, Y. L., Grinias, J. P., Schure, M. R., Schuster, S. A.

09:50 AM

(431f) Impacts of Surface Functionalization on the Cellulose Nanocrystal Solubility in Ethanol
Elahi, A., Chaudhuri, S.

10:10 AM

(431g) Rational Design of Solvents for Catalytic Transformation of Biorenewable Platform Chemicals
Ussama, M., Shrivastav, G., Haider, M. A.