2012 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods II

Co-Chair

Ismail, A. E., Sandia National Laboratories

Presentations

12:30 PM

(112a) Monte Carlo On Gpus; A Proof of Detailed Balance
Jankowski, E.

12:50 PM

(112b) Evaluating the Grand-Canonical Partition Function of Atomic and Molecular Fluids Using Expanded Wang-Landau Simulations
Desgranges, C., Delhommelle, J.

01:10 PM

(112c) A Faster Simulation Method for Diffusion in Confinement
Abouelnasr, M.

01:30 PM

(112d) Development and Application of a Heuristic to Study Heterogeneous Nucleation Mechanisms
Chadwick, K., Santiso, E. E., Trout, B. L.

01:50 PM

(112e) Computation of Entropic Effects in Crystal Structures
Pantelides, C. C., Vasileiadis, M., Karamertzanis, P. G., Adjiman, C. S.

02:10 PM

(112f) Molecular Density Functional Theory and Its Application to Hydration Free-Energy Calculations
Zhao, S., Wu, J.

02:30 PM

(112g) Multiscale Simulations of Curvature Inducing Protein Partitioning in the Presence of Mean and Gaussian Curvature Gradients
Radhakrishnan, R., Bradley, R. P., Ramakrishnan, N.