2008 Spring Meeting & 4th Global Congress on Process Safety

Session: Computational Molecular Science and Engineering Forum

Chair

Schneider, W., University of Notre Dame

Co-Chair

Bruce, D., Clemson University

Presentations

08:30 AM

(226a) Binding Energetics of Sulfur Dioxide and Dimethyl Ether Using Both Ab Initio and Molecular Simulation Methods
Ketko, M. H., Potoff, J.

08:55 AM

(226b) Computational Design of Materials for Hydrogen Storage
Sun, Q., Wang, Q., Jena, P.

09:20 AM

(226c) Free-Volume Holes in Poly(vinyl acetate) by Molecular Simulation: Comparison with Hole Theory, Pals Measurement and Free-Volume Theory
Lv, H., Yang, J., Wang, B.

09:45 AM

(226d) Adsorption of Methanol, Ethanol, and Acetaldehyde on Small Rhodium Clusters
Torres, W., Bruce, D., Goodwin, Jr, J. G.

10:10 AM

(226e) DFT Estimation of Surface Energy of Different Surfaces Morphology in Heterogeneous Catalyst
Romagnoli, J., Palazoglu, A., Mukherjee, R.

10:35 AM

(226f) Molecular Modeling of the Adsorption Behavior of Normal Alkanes on Silica Surfaces
Wang, X., Choi, P.

11:00 AM

(226g) Monte Carlo Simulations for the Adsorption of Precursors Inside Zeoltie Pores during the Synthesis of Metal Nanowires
Huertas-Miranda, J., Quiñones, L., Martinez-Inesta, M.

11:30 AM

(226h) Locating Optimum Orientations of Adsorbed Protein on a Solid Surface Using a Hybrid Genetic Algorithm and Spatial Grid Method
Wei, T., Mu, S., Nakano, A., Shing, K.

11:50 AM

(226i) Computer Simulation of Single Dendrimer Nanocarrier Loaded with Drug Molecules
Neelov, I., Mazo, M., Darinskii, A., Balabaev, N.