Session: Recent Advances in Molecular Simulation Methods II (2012 Annual Meeting)

Description:

Contributions describing recent advances in the application of molecular simulation methods to any area of application. Contributions focusing on transport properties are particularly appropriate for this session.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Francisco R. Hung
Assistant Professor
Louisiana State University
Department of Chemical Engineering
Baton Rouge, LA 70803
Email: frhung@gmail.com

Co-Chair:

Ahmed E. Ismail
Junior Professor
RWTH Aachen University
Mechanical Engineering
AICES Graduate School
Aachen 52064
Email: aei@alum.mit.edu

Papers:

112a

Monte Carlo On Gpus; A Proof of Detailed Balance
Joshua A. Anderson, University of Michigan; Eric Jankowski, University of Michigan; Thomas Grubb, University of Michigan; Michael Engel, University of Michigan; Sharon C. Glotzer, University of Michigan

112b

Evaluating the Grand-Canonical Partition Function of Atomic and Molecular Fluids Using Expanded Wang-Landau Simulations
Caroline Desgranges, University of North Dakota; Jerome Delhommelle, University of North Dakota

112c

A Faster Simulation Method for Diffusion in Confinement
Mahmoud Abouelnasr, University of California - Berkeley; Berend Smit, University of Amsterdam

112d

Development and Application of a Heuristic to Study Heterogeneous Nucleation Mechanisms
Geoffrey P. F. Wood, Massachusetts Institute of Technology; Keith Chadwick, Massachusetts Institute of Technology; Erik E. Santiso, Imperial College London; Bernhardt L. Trout, Massachusetts Institute of Technology

112e

Computation of Entropic Effects in Crystal Structures
Manolis Vasileiadis, Imperial College London,Center for Process Systems Engineering; Panagiotis (Panos) G. Karamertzanis, Imperial College London,Center for Process Systems Engineering; Claire S. Adjiman, Imperial College London,Center for Process Systems Engineering; Constantinos C. Pantelides, Imperial College London,Center for Process Systems Engineering

112f

Molecular Density Functional Theory and Its Application to Hydration Free-Energy Calculations
Shuangliang Zhao, UC Riverside; Jia Fu, University of California, Riverside; Jianzhong Wu, UC Riverside

112g

Multiscale Simulations of Curvature Inducing Protein Partitioning in the Presence of Mean and Gaussian Curvature Gradients
Richard Tourdot, Upenn; Ryan P. Bradley, University of Pennsylvania; Natesan Ramakrishnan, UPenn; Ravi Radhakrishnan, University of Pennsylvania

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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