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Publications
Proceedings
2012 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Molecular Simulation Methods II
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
