2022 Annual Meeting

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

Chair

Steven G. Arturo, The Dow Chemical Company

Co-Chairs

Sukrit Mukhopadhyay, The Dow Chemical Company
Christopher Muhich, Arizona State University
Andrea Browning, Schrodinger, Inc.
Mayank Agrawal, Brown University

Presentations

08:00 AM

(431a) A Quantitative, Molecular Simulations Based, Kinetic Model of Acid Gas Absorption in Aqueous Amines
Frederick de Meyer, Bénédicte Poulain, Xavier Rozanska

08:30 AM

(431b) Accessible DPD Models for Structured Formulations Via Automated and Atomistically-Driven Parameterization
David A. Nicholson, John C. Shelley, Andrea Browning, Mayank Misra, Mohammad Atif Faiz Afzal, Paulo G. M. Mileo, H. Shaun Kwak, Mathew D. Halls

08:50 AM

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

09:10 AM

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

09:30 AM

(431e) Exploration of the Retention Mechanism in Supercritical Fluid Chromatography by Molecular Simulations
Joern Siepmann, Chun-Kai Chang, Faith L. Wroniuk, Yih Ling Saw, James P. Grinias, Mark R. Schure, Stephanie A. Schuster

09:50 AM

(431f) Impacts of Surface Functionalization on the Cellulose Nanocrystal Solubility in Ethanol
Arash Elahi, Santanu Chaudhuri

10:10 AM

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