2020 Virtual AIChE Annual Meeting

Session: Molecular Simulation and Modeling of Complex Molecules

Chair

Co-Chair

Presentations

08:00 AM

(597a) Computational Approaches for Understanding Nitrogen Use Efficiency in Plants
Jiangyan Feng, Diwakar Shukla, Balaji Selvam

08:15 AM

(597b) Single-Chain Structural Design of Polymers with Anisotropic Interactions
Nicholas Jackson, Alexander Cohen, Juan De Pablo

08:30 AM

(597c) Molecular Modeling and Simulations Uncovering the Sorption of Toxic Compounds on Unamended and Carnitine-Amended Montmorillonite Clays
Asuka Orr, Meichen Wang, Shujun He, Joseph M. Jakubowski, Sara E. Hearon, Timothy D. Phillips, Phanourios Tamamis

08:45 AM

(597d) Developing a Coarse-Grained Model for Rosette Nanotubes
Vyshnavi Karra, Hicham Fenniri, Francisco Hung

09:00 AM

(597e) Kinetic Monte Carlo Simulation to Study the Initial Curing Phase of Model Paint Films
Rebecca Harmon, Linda Broadbelt, Piet Iedema

09:15 AM

(597f) Effect of Zwitterionic Molecules on Ionic Association and Transport in Single-Ion Conducting Polymers: A Molecular Simulation Study
Manh Tien Nguyen, Qing Shao

09:30 AM

(597g) A Coarse-Grained Model Capturing Hydrogen Bonding Effect in Cellulose and Its Derivatives
Zijie Wu, Arthi Jayaraman

09:45 AM

(597h) Rotational Relaxation Process for Argon-Nitrogen Mixed Gaseous Thermal Plasma.
A. K. Kalburgi, Sahadev Pradhan