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

Santiso, E., NC State University

Co-Chair

Getman, R., Clemson University

Presentations

12:30 PM

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

12:50 PM

(685b) Basis Function Sampling for Material Property Computations
Whitmer, J., Joshi, A. A., Chiu, C. C., de Pablo, J. J.

01:10 PM

(685c) Vapor Liquid Equilibria of Hydrofluorocarbons Via First Principles Monte Carlo Simulations
Goel, H., Rai, N.

01:30 PM

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

01:50 PM

(685e) Prediction of Adsorption and Diffusion Properties of CH4 in Zeolites Using Force Field Derived from DFT-CC Methods
Awati, R., Ravikovitch, P., Sholl, D.

02:10 PM

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