2009 Annual Meeting

Session: Multi-Scale Modelling I

Chair

Abhijit Chatterjee, Los Alamos National Laboratory

Presentations

08:30 AM

(525a) Molecular and Multi-Scale Simulations of CO2 and N2 Transport in ZSM-5 Zeolite Membranes with Framework Substitutions
David A. Newsome, Marc-Olivier Coppens, Anton J. Dammers

08:50 AM

(525b) Linking Diffusion Map Variables with Equation-Free Multiscale Atomistic Computations
Benjamin Sonday, Mikko Haataja

09:10 AM

(525c) From Electrons to Reactive Flow: Coupling First-Principles Statistical Mechanics with Continuum Level Simulations
Sebastian Matera

09:30 AM

(525d) An Accurate Multiscale Simulation Algorithm for Spatially Inhomogeneous Chemical Reaction Systems
Krishna A. Iyengar, Leonard A. Harris

09:50 AM

(525e) Molecular Modeling of the Gas Separation in Hybrid Inorganic-Organic Polymeric Membrane
Zhenxing Wang

10:10 AM

(525f) Improved Analysis of Single-Molecule Force-Spectroscopy Data for Extracting Free Energy Barrier Heights and Barrier Crossing Rates
Arijit Maitra, Gaurav Arya

10:30 AM

(525g) Single Event Microkinetic Modeling of n-Hexane Hydroisomerization On Pt/H-ZSM-5
Joris W. Thybaut, Indranil R. Choudhury, Joeri F.M. Denayer