Thursday, November 20, 2008: 8:30 AM-11:00 AM
Room 106-B (Pennsylvania Convention Center)

Computational Molecular Science and Engineering Forum (21)

#596 - First-Principles Simulations I (21000)
We invite papers concerning all types of first-principles simulations in bulk-phase or surface systems. These might include (but are not limited to) density functional theory studies of material properties, phase equilibria, and chemical reactions in solution or at interfaces.
Chair:Lev D. Gelb
CoChair:Lawrence R. Pratt
8:30 AMFirst-Principles Simulations of Noble Gases Dissolved in Liquid Silica
Liqun Zhang, Dan Lacks, James Van Orman
8:49 AMFirst Principles Simulations of Aqueous Systems
J. Ilja Siepmann, Kelly E. Anderson, Matthew J. McGrath, I.-F. Will Kuo, Christopher J. Mundy
9:08 AMAn Approach for Developing Intermolecular Models for Use within Saft-Vr from Quantum Mechanical Calculations and Experimental Data
Beatriz Giner, Timothy Sheldon, Michaela Pollock, Claire S. Adjiman, Amparo Galindo, George Jackson, Denis Jacquemin, Valerie Wathelet, Eric A. Perpete
9:27 AMDFT Calculation of 29Si-1H Indirect Spin-Spin Coupling Constants In Organoalkoxysilanes
Jyothirmai Ambati, Stephen E. Rankin
9:46 AMFirst Principles Monte Carlo Simulations of Elemental Fluid Phase Equilibria
Lev D. Gelb
10:05 AMA Computational Study of Peptide Bond Hydrolysis
Bin Pan, Bernhardt L. Trout
10:24 AMAb Initio and Molecular Simulation of Viscoelastic Surfactants Solutions: Effect of Counter Ions
Abdullah Sultan, P.B. Balbuena, A.D. Hill, H.a. Nasr-El-Din
10:43 AMHydrazine Vapor-Liquid Equilibrium Prediction Using Gibbs Ensemble Monte Carlo Simulations with Opls-AA Force Field Parameters for Bonded Interactions Using Ab Initio Methods
Martha C. Mitchell

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