2008 Spring Meeting & 4th Global Congress on Process Safety

Session: Computational Molecular Science and Engineering Forum

Chair

William Schneider, University of Notre Dame

Co-Chair

David Bruce, Clemson University

Presentations

08:30 AM

(226a) Binding Energetics of Sulfur Dioxide and Dimethyl Ether Using Both Ab Initio and Molecular Simulation Methods
MaryBeth Helen Ketko, Jeffrey Potoff

08:55 AM

(226b) Computational Design of Materials for Hydrogen Storage
Qiang Sun, Qian Wang, Puru Jena

09:20 AM

(226c) Free-Volume Holes in Poly(vinyl acetate) by Molecular Simulation: Comparison with Hole Theory, Pals Measurement and Free-Volume Theory
Hongling Lv, Jichu Yang, Baoguo Wang

09:45 AM

(226d) Adsorption of Methanol, Ethanol, and Acetaldehyde on Small Rhodium Clusters
Walter Torres, David Bruce, James G Goodwin, Jr

10:10 AM

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

10:35 AM

(226f) Molecular Modeling of the Adsorption Behavior of Normal Alkanes on Silica Surfaces
Xu Wang, Phillip Choi

11:00 AM

(226g) Monte Carlo Simulations for the Adsorption of Precursors Inside Zeoltie Pores during the Synthesis of Metal Nanowires
Javier Huertas-Miranda, Leonel Quiñones, Maria Martinez-Inesta

11:30 AM

(226h) Locating Optimum Orientations of Adsorbed Protein on a Solid Surface Using a Hybrid Genetic Algorithm and Spatial Grid Method
Tao Wei, Shengjing Mu, Aiichiro Nakano, Katherine Shing

11:50 AM

(226i) Computer Simulation of Single Dendrimer Nanocarrier Loaded with Drug Molecules
Igor Neelov, Mikhail Mazo, Anatoly Darinskii, Nikolay Balabaev