597 Molecular Simulation and Modeling of Complex Molecules

Thursday, November 19, 2020: 8:00 AM - 9:00 AM
Thermodynamics and Transport Properties (01A) (PreRecorded+)

Description:
We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Sponsor:
Thermodynamics and Transport Properties
Chair:
Yamil Colon Email: ycolon@nd.edu
Co-Chair:
Peng Bai Email: pengbai@umass.edu


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


(597b) Single-Chain Structural Design of Polymers with Anisotropic Interactions
Nicholas Jackson, Alexander Cohen and Juan J. DePablo


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


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


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


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


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


(597h) Rotational Relaxation Process for Argon-Nitrogen Mixed Gaseous Thermal Plasma.
Sahadev Pradhan and A. K. Kalburgi
See more of this Group/Topical: Engineering Sciences and Fundamentals
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