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Proceedings
2009 Annual Meeting
Computational Molecular Science and Engineering Forum
Multi-Scale Modelling I
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
