2012 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods II

Co-Chair

Ahmed E. Ismail, Sandia National Laboratories

Presentations

12:30 PM

(112a) Monte Carlo On Gpus; A Proof of Detailed Balance
Eric Jankowski

12:50 PM

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

01:10 PM

(112c) A Faster Simulation Method for Diffusion in Confinement
Mahmoud Abouelnasr

01:30 PM

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

01:50 PM

(112e) Computation of Entropic Effects in Crystal Structures
Constantinos C. Pantelides, Manolis Vasileiadis, Panagiotis (Panos) G. Karamertzanis, Claire S. Adjiman

02:10 PM

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

02:30 PM

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