2014 AIChE Annual Meeting

Session: First-Prin?ciples Simulation?s of Condensed Phases

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.

Chair

Erik Santiso, NC State University

Co-Chair

Rachel Getman, Clemson University

Presentations

12:30 PM

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

12:50 PM

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

01:10 PM

(685c) Vapor Liquid Equilibria of Hydrofluorocarbons Via First Principles Monte Carlo Simulations
Himanshu Goel, Neeraj Rai

01:30 PM

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

01:50 PM

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

02:10 PM

(685f) Virial Coefficients of Flexible Molecules Using Path Integral Monte Carlo Methods to Capture Nuclear Quantum Effects
Ramachandran Subramanian, Andrew Schultz, David A. Kofke