2011 Annual Meeting

Session: Recent Advances In Molecular Simulation Methods III

Chair

Ahmed E. Ismail, Sandia National Laboratories

Presentations

03:15 PM

(183a) A New Theoretical Method for Rapid Prediction of Solvation Free Energy In Water
Jianzhong Wu, Shuangliang Zhao

03:35 PM

(183b) Solvent Dynamics In Ion Pair Dissociation
Baron Peters

03:55 PM

(183c) Reducing the Statistical Error of Free Energy Calculations Through Functional Optimization of Pair Potential Pathways
Tri T. Pham, Michael R. Shirts

04:15 PM

(183d) Mechanisms and Free Energy Barriers for the Nucleation of Molecular Crystals From the Melt and From Solution
Erik E. Santiso, Bernhardt L. Trout, Manas R. Shah

04:45 PM

(183e) Linking the COSMO-RS Model to Molecular Dynamics Simulations
Ahmed E. Ismail

05:05 PM

Field Theoretic Simulations of the Interfacial Properties of Complex Coacervates

05:25 PM

(183g) The Stochastic Simulation of Isocyanate Amine Polymerization
Atteye H. Abdourazak, Gamini A. Vedage