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

Gelb, L. D., Washington University in St. Louis

Co-Chair

Pratt, L. R., Tulane University

Presentations

08:30 AM

(596a) First-Principles Simulations of Noble Gases Dissolved in Liquid Silica
Zhang, L., Lacks, D., Orman, J. V.

08:49 AM

(596b) First Principles Simulations of Aqueous Systems
Siepmann, J., Anderson, K. E., McGrath, M. J., Kuo, I. F. W., Mundy, C. J.

09:08 AM

(596c) An Approach for Developing Intermolecular Models for Use within Saft-Vr from Quantum Mechanical Calculations and Experimental Data
Giner, B., Sheldon, T., Pollock, M., Adjiman, C., Galindo, A., Jackson, G., Jacquemin, D., Wathelet, V., Perpete, E. A.

09:27 AM

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

09:46 AM

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

10:05 AM

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

10:24 AM

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

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
Mitchell, M. C.