2014 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods II

Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Chair

Erik Santiso, NC State University

Co-Chairs

Jeremy C. Palmer, Princeton University
John Keith, University of Pittsburgh

Presentations

08:30 AM

(469a) Novel Coarse-Graining Techniques Based on the Relative Entropy
M. Scott Shell

09:05 AM

(469b) Molecular Dynamics Investigation of the Products of Alkoxysilane Condensation: Bulk Gels and Surface Coatings
Roland Faller, Joshua D Deetz

09:29 AM

(469c) Hybrid Molecular-Continuum Simulations Using Smoothed Dissipative Particle Dynamics
Nikolai D. Petsev, M. Scott Shell, L. Gary Leal

09:53 AM

(469d) Enhanced Sampling Methods Provide Insights into Macromolecular Interactions As Drug Targets
Harish Vashisth

10:17 AM

(469e) Molecular Simulation of Homogeneous Nucleation of Ionic Liquids from the Melt
Xiaoxia He, Yan Shen, Francisco R. Hung, Erik Santiso

10:41 AM

(469f) Crystal Structure Prediction of Rigid-Molecule Crystals: Application to Hydrate Clathrate
Sabry Moustafa, David A. Kofke, Andrew Schultz, Lin Weisong