2013 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods I

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

Chair

Vanessa Ortiz, Columbia University

Co-Chairs

Francisco R. Hung, Louisiana State University
Shaji Chempath, University of California - Berkeley
Erik E. Santiso, Imperial College London
Michael R. Shirts, University of Virginia
Robert Riggleman, University of Pennsylvania

Presentations

08:30 AM

(272a) On the Location of Phase Boundaries in Alloys Using Multi-Phase and Multi-Cell Simulations
Lev D. Gelb, Yue Wang

08:48 AM

(272b) Successive Global and Local Optimization Techniques Utilized to Generate New Accurate VLE Force Fields
Dirk Reith, Marco Hülsmann, Andreas Krämer

09:06 AM

(272c) Recent Developments of Highly-Scalable Coarse-Grain Modeling Tools Formulated Upon Dissipative Particle Dynamics
James P. Larentzos, Joshua D. Moore, Martin Lisal, William Mattson, John K. Brennan

09:24 AM

(272d) A Recent Advance in Modeling Dynamic Properties With Coarse-Grained Molecular Simulation
Sergiy Markutsya, Monica H. Lamm

09:42 AM

(272e) A Systematic Coarse-Graining of Molecular Dynamics Simulations: Thermodynamic and Transport Properties
Chia-Chun Fu, Pandurang M. Kulkarni, M. Scott Shell, L. Gary Leal

10:00 AM

(272f) Coarse-Grained Lattice Monte Carlo Simulations With Continuous Interaction Potentials
Talid Sinno, Xiao Liu, Warren Seider

10:18 AM

(272g) Multicanonical Simulations Based On Contact Maps for Square-Well Heteropolymers Using Event Driven Molecular Dynamics
Leo Lue, Robin A. Curtis, Marcus N. Bannerman, Andrew McGuire

10:36 AM

(272h) Accelerating Screening of Simulation Parameter Spaces By Orders of Magnitude Using Reweighting and Configuration Space Mapping Algorithms
Himanshu Paliwal, Michael R. Shirts