685 First-Prin​ciples Simulation​s of Condensed Phases

Thursday, November 20, 2014: 12:30 PM
212 (Hilton Atlanta)
Description:
Contributions on all aspects of using first-principles simulation approaches (e.g., ab initio molecular dynamics, lattice dynamics, first principles Monte Carlo) to computing properties of condensed phases.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Erik E. Santiso
Email: eesantis@ncsu.edu

Co-Chair:
Rachel Getman
Email: rgetman@g.clemson.edu


12:30 PM
(685a) Improving Intermolecular Force-Fields for Crystal Structure Prediction
Christina-Anna Gatsiou, Claire S. Adjiman and Constantinos C. Pantelides

12:50 PM
(685b) Basis Function Sampling for Material Property Computations
Jonathan K. Whitmer, Abhijeet A. Joshi, Chi-cheng Chiu and Juan J. de Pablo

1:10 PM
(685c) Vapor Liquid Equilibria of Hydrofluorocarbons Via First Principles Monte Carlo Simulations
Himanshu Goel and Neeraj Rai

1:30 PM
(685d) Development and Application of Ab-Initio Based Force Fields for Noble Gas Adsorption in MOFs
Hakan Demir, Jeffery A. Greathouse and David S. Sholl

1:50 PM
(685e) Prediction of Adsorption and Diffusion Properties of CH4 in Zeolites Using Force Field Derived from DFT-CC Methods
Rohan Awati, Peter I. Ravikovitch and David Sholl

2:10 PM
(685f) Virial Coefficients of Flexible Molecules Using Path Integral Monte Carlo Methods to Capture Nuclear Quantum Effects
Ramachandran Subramanian, Andrew J. Schultz and David A. Kofke
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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