First-Prin?ciples Simulation?s of Condensed Phases | AIChE

Other Sites & Tools

Technical Groups

First-Prin?ciples Simulation?s of Condensed Phases

Chair(s)

Santiso, E., NC State University

Co-chair(s)

Getman, R., Clemson University

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.

Presentations

12:30 PM
(685a) Improving Intermolecular Force-Fields for Crystal Structure Prediction
12:50 PM
(685b) Basis Function Sampling for Material Property Computations
1:10 PM
(685c) Vapor Liquid Equilibria of Hydrofluorocarbons Via First Principles Monte Carlo Simulations
1:30 PM
(685d) Development and Application of Ab-Initio Based Force Fields for Noble Gas Adsorption in MOFs
1:50 PM
(685e) Prediction of Adsorption and Diffusion Properties of CH4 in Zeolites Using Force Field Derived from DFT-CC Methods
2:10 PM
(685f) Virial Coefficients of Flexible Molecules Using Path Integral Monte Carlo Methods to Capture Nuclear Quantum Effects

Topics 

Thermodynamics

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

More Conference Links