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

Santiso, E., NC State University

Co-Chairs

Palmer, J. C., Princeton University

Keith, J., University of Pittsburgh

Presentations

08:30 AM

(469a) Novel Coarse-Graining Techniques Based on the Relative Entropy

09:05 AM

(469b) Molecular Dynamics Investigation of the Products of Alkoxysilane Condensation: Bulk Gels and Surface Coatings

Faller, R., Deetz, J. D.

09:29 AM

(469c) Hybrid Molecular-Continuum Simulations Using Smoothed Dissipative Particle Dynamics

Petsev, N. D., Shell, M. S., Leal, L. G.

09:53 AM

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

10:17 AM

(469e) Molecular Simulation of Homogeneous Nucleation of Ionic Liquids from the Melt

He, X., Shen, Y., Hung, F. R., Santiso, E.

10:41 AM

(469f) Crystal Structure Prediction of Rigid-Molecule Crystals: Application to Hydrate Clathrate

Moustafa, S., Kofke, D. A., Schultz, A., Weisong, L.