2011 Annual Meeting

Session: First-Principles Simulation of Condensed Phases

Chair

Lo, C. S., Washington University in St. Louis

Co-Chair

Gelb, L., University of Texas at Dallas

Presentations

08:30 AM

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

08:51 AM

(451b) First Principles Monte Carlo Simulations of Elemental Fluid Phase Equilibria
Gelb, L.

09:12 AM

(451c) Liquid to Vapor TRANSITION of WATER UNDER Hydrophobic CONFINEMENT
Sharma, S.

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
Patel, S., Wilding, W. V., Rowley, R. L.

09:48 AM

(451e) Polymer Decomposition Mechanisms for Polyethylene Determined From Reactive Molecular Dynamics
Smith, K. D., Stoliarov, S. I., Nyden, M. R.

10:06 AM

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

10:24 AM

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

10:42 AM

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