51 Recent Advances in Molecular Simulation Methods I

Monday, October 29, 2012: 8:30 AM
415 (Convention Center )
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
Email: vortiz@columbia.edu

Co-Chair:
Cameron F. Abrams
Email: cfabrams@drexel.edu

- indicates paper has an Extended Abstract file available on CD.

File available
8:30 AM
(51a) Theoretical Calculating the Thermodynamic Properties of Solid Sorbents for CO2 Capture Applications
Yuhua Duan
File available
8:48 AM
(51b) Nonmonotonic Dependence of the Absolute Entropy On Temperature in Supercooled Stillinger-Weber Silicon
Pankaj A. Apte and Arvind K. Gautam

9:06 AM
(51c) Molecular Characterization of the Interactions of Growth Modifiers with Zeolite Surfaces
Yogendra N. Pandey and Manolis Doxastakis

9:24 AM
(51d) Efficient Monte Carlo Algorithms for Simulation of Crystalline Solids
Andrew J. Schultz and David A. Kofke

9:42 AM
(51e) GPU Accelerated Configurational Bias Monte Carlo Simulations of Linear Alkanes
Jason R. Mick, Eyad Hailat, Vincent Russo, Kamel Ibrahem, Loren Schwiebert and Jeffrey J. Potoff

10:00 AM
(51f) Estimating Physicochemical Properties of Amino Acid Side Chain Analogs Using Expanded Ensemble Molecular Simulation Algorithm: An Assessment of Force Fields
Alauddin Ahmed and Stanley I. Sandler

10:18 AM
(51g) Generating, Simulating, and Synthesizing Novel Materials for Gas Storage & Separations
Christopher E. Wilmer, Omar K. Farha, Ki Chul Kim and Randall Snurr
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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