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
Feng, J., Shukla, D., Selvam, B.

08:15 AM

(597b) Single-Chain Structural Design of Polymers with Anisotropic Interactions
Jackson, N., Cohen, A., De Pablo, J.

08:30 AM

(597c) Molecular Modeling and Simulations Uncovering the Sorption of Toxic Compounds on Unamended and Carnitine-Amended Montmorillonite Clays
Orr, A., Wang, M., He, S., Jakubowski, J. M., Hearon, S. E., Phillips, T. D., Tamamis, P.

08:45 AM

(597d) Developing a Coarse-Grained Model for Rosette Nanotubes
Karra, V., Fenniri, H., Hung, F.

09:00 AM

(597e) Kinetic Monte Carlo Simulation to Study the Initial Curing Phase of Model Paint Films
Harmon, R., Broadbelt, L., Iedema, P.

09:15 AM

(597f) Effect of Zwitterionic Molecules on Ionic Association and Transport in Single-Ion Conducting Polymers: A Molecular Simulation Study
Nguyen, M. T., Shao, Q.

09:30 AM

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

09:45 AM

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