2008 Annual Meeting

Session: First-Principles Simulations I

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, Washington University in St. Louis

Co-Chair

Lawrence R. Pratt, Tulane University

Presentations

08:30 AM

(596a) First-Principles Simulations of Noble Gases Dissolved in Liquid Silica
Liqun Zhang, Dan Lacks, James Van Orman

08:49 AM

(596b) First Principles Simulations of Aqueous Systems
Joern Siepmann, Kelly E. Anderson, Matthew J. McGrath, I-F. Will Kuo, Christopher J. Mundy

09:08 AM

(596c) An Approach for Developing Intermolecular Models for Use within Saft-Vr from Quantum Mechanical Calculations and Experimental Data
Beatriz Giner, Timothy Sheldon, Michaela Pollock, Claire Adjiman, Amparo Galindo, George Jackson, Denis Jacquemin, Valerie Wathelet, Eric A. Perpete

09:27 AM

(596d) DFT Calculation of 29Si-1H Indirect Spin-Spin Coupling Constants In Organoalkoxysilanes
Jyothirmai Ambati, Stephen E. Rankin

09:46 AM

(596e) First Principles Monte Carlo Simulations of Elemental Fluid Phase Equilibria
Lev D. Gelb

10:05 AM

(596f) A Computational Study of Peptide Bond Hydrolysis
Bin Pan, Bernhardt L. Trout

10:24 AM

(596g) Ab Initio and Molecular Simulation of Viscoelastic Surfactants Solutions: Effect of Counter Ions
Abdullah Sultan, Perla Balbuena, A.D. Hill, Hisham A. Nasr-El-Din

10:43 AM

(596h) Hydrazine 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