2011 Annual Meeting

Session: First-Principles Simulation of Condensed Phases

Chair

Cynthia S. Lo, Washington University in St. Louis

Co-Chair

Lev Gelb, University of Texas at Dallas

Presentations

08:30 AM

(451a) First Principles Monte Carlo Simulations of Vapor-Liquid Equilibria: Investigation of Dispersion-Corrected Functionals
Matthew J. McGrath, I-F. Will Kuo

08:51 AM

(451b) First Principles Monte Carlo Simulations of Elemental Fluid Phase Equilibria
Lev Gelb

09:12 AM

(451c) Liquid to Vapor TRANSITION of WATER UNDER Hydrophobic CONFINEMENT
Sumit Sharma

09:30 AM

(451d) Equilibrium Phase Dome and Critical Point of 1-Pentanol From Two-Phase Molecular Dynamics Simulations: Transferability of An Ab-Initio Pair-Potential Model
Sonal Patel, Wade Vincent Wilding, Richard L. Rowley

09:48 AM

(451e) Polymer Decomposition Mechanisms for Polyethylene Determined From Reactive Molecular Dynamics
Kenneth D. Smith, Stanislav I. Stoliarov, Marc R. Nyden

10:06 AM

(451f) Improved Methods for Assigning Point Charges, Bond Orders, and Magnetic Moments In Complex Materials
Thomas A. Manz, David S. Sholl

10:24 AM

(451g) Two-Dimensional Crystalline Domains Embedded In Graphene Bilayers: Structure and Properties
Nick D'Eramo, Dimitrios Maroudas

10:42 AM

(451h) Manganese Oxide Surface Chemistry and Adsorption of Cr(III)
Gloria A. E. Oxford, Anne M. Chaka