Session: Recent Advances in Molecular Simulation Methods II (2010 Annual Meeting)

Description:

We seek theoretical and computational contributions in the development of novel methods for the simulation of atomic and molecular systems. Topics of interest include but are not limited to Monte Carlo, molecular dynamics, Brownian Dynamics, Dissipative Particle Dynamics and quantum mechanical methods, as well as novel concepts and methods in multi-scale modeling in space and/or time.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Francisco R. Hung
Louisiana State University
Chemical Eng
Cain Department of Chemical Engineering
Baton Rouge, LA 70803
Phone Number: 225-578-3546
Email: frhung@lsu.edu

Co-Chair:

Michael R. Shirts
Assistant Professor
University of Virginia
Chemical Engineering
102 Engineers Way
Charlottesville, VA 22904-4741
Phone Number: 434-243-1821
Email: michael.shirts@virginia.edu

Papers:

359a

As the Molecule Turns: Extending the Applicability of a Probabilistic MD Via the Inclusion of Rotational Modes
Frank T. Willmore, University of Texas at Austin; Yingying Jiang, University of Texas at Austin; Isaac C Sanchez, University of Texas at Austin

359b

Minimum Free Energy Pathways for Nucleation and Polymorph Transformations in Molecular Crystals
Erik E. Santiso, Massachusetts Institute of Technology; Bernhardt L. Trout, Massachusetts Institute of Technology

359c

Efficient Computation of Free Energy of Crystal Phases Due to External Potentials by Error-Biased Bennett Acceptance Ratio Method
Pankaj A. Apte, Indian Institute of Technology Kanpur

359d

The Relative Entropy as An Indicator of Multiscale Errors
Aviel Chaimovich, University of California Santa Barbara; M. Scott Shell, University of California Santa Barbara

359e

Prediction of Self-Assembly Propensity for Patchy Particles: Pathways and Fingerprints
Eric Jankowski, University of Michigan; Sharon C. Glotzer, University of Michigan

359f

Simulating the Dynamic Response of Nanocomposites Using Dissipative Particle Dynamics
John K. Brennan, U.S. Army Research Laboratory; Martin Lisal, Academy of Sciences of the Czech Republic; Sergei Izvekov, U.S. Army Research Laboratory

359g

A Combined Fluctuating Hydrodynamics and Molecular Dynamics Method for Simulating Complex Molecular Systems at the Nanoscale
Nikolaos Voulgarakis, University of California Berkeley; Jhih-Wei Chu, University of California, Berkeley

359h

Coarse-Grained Monte Carlo Simulations of Continuous Systems
Xiao Liu, University of Pennsylvania; Warren D. Seider, University of Pennsylvania; Talid R. Sinno, University of Pennsylvania

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

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