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

Description:

Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Vanessa Ortiz
Assistant Professor
Columbia University
Chemical Engineering
New York, NY 10027
Phone Number: 212-854-7260
Email: vortiz@columbia.edu

Co-Chair:

Cameron F. Abrams
Associate Professor
Drexel University
Department of Chemical and Biological Engineering
3141 Chestnut Street
Philadelphia, PA 19104
Phone Number: 215-895-2231
Email: cfabrams@drexel.edu

Papers:

51a

Theoretical Calculating the Thermodynamic Properties of Solid Sorbents for CO2 Capture Applications
Yuhua Duan, National Energy Technology Laboratory, U.S. Department of Energy

51b

Nonmonotonic Dependence of the Absolute Entropy On Temperature in Supercooled Stillinger-Weber Silicon
Pankaj A. Apte, Indian Institute of Technology Kanpur; Arvind K. Gautam, Indian Institute of Technology Kanpur

51c

Molecular Characterization of the Interactions of Growth Modifiers with Zeolite Surfaces
Yogendra N. Pandey, University of Houston; Manolis Doxastakis, University of Houston

51d

Efficient Monte Carlo Algorithms for Simulation of Crystalline Solids
Andrew J. Schultz, University at Buffalo, The State University of New York; David A. Kofke, University of Buffalo

51e

GPU Accelerated Configurational Bias Monte Carlo Simulations of Linear Alkanes
Jason R. Mick, Wayne State University; Eyad Hailat, Wayne State University; Vincent Russo, Wayne State University; Kamel Ibrahem, Wayne State University; Loren Schwiebert, Wayne State University; Jeffrey J. Potoff, Wayne State University

51f

Estimating Physicochemical Properties of Amino Acid Side Chain Analogs Using Expanded Ensemble Molecular Simulation Algorithm: An Assessment of Force Fields
Alauddin Ahmed, University of Delaware; Stanley I. Sandler, University of Delaware

51g

Generating, Simulating, and Synthesizing Novel Materials for Gas Storage & Separations
Christopher E. Wilmer, Northwestern University; Omar K. Farha, Northwestern University; Ki Chul Kim, Georgia Institute of Technology; Randall Snurr, Northwestern University

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

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