Session: Multi-Scale Modelling I (2009 Annual Meeting)

Description:

Many problems in chemical engineering are governed by time and length scales that differ by several orders of magnitude. Bridging these scales with integrated, multi-scale models is a challenging problem. Papers are solicited on novel, integrated multi-scale modeling methods with emphasis on discussion of algorithmic details and applications in chemical and biological engineering.

Sponsor:

Computational Molecular Science and Engineering Forum

Co-Sponsor(s):

Applied Mathematics and Numerical Analysis (10d), Catalysis and Reaction Engineering Division (20)

Chair:

Abhijit Chatterjee
Postdoctoral Scholar
Los Alamos National Laboratory
Theoretical Division
T-1, MS B268
Los Alamos, NM 87545
Phone Number: 505-665-6828
Email: abhijitc@lanl.gov

Co-Chair:

Talid R. Sinno

Papers:

525a

Molecular and Multi-Scale Simulations of CO₂ and N₂ Transport in ZSM-5 Zeolite Membranes with Framework Substitutions
David A. Newsome, DelftChemTech; Anton J. Dammers, Delft University of Technology; Marc-Olivier Coppens, Rensselaer Polytechnic Institute

525b

Linking Diffusion Map Variables with Equation-Free Multiscale Atomistic Computations
Ioannis G. Kevrekidis, Princeton University; Benjamin Sonday, Princeton University; Mikko Haataja, Princeton University

525c

From Electrons to Reactive Flow: Coupling First-Principles Statistical Mechanics with Continuum Level Simulations
Sebastian Matera, Fritz-Haber-Institut der Max-Planck-Gesellschaft; Karsten Reuter, Fritz-Haber-Institut der Max-Planck-Gesellschaft

525d

An Accurate Multiscale Simulation Algorithm for Spatially Inhomogeneous Chemical Reaction Systems
Krishna A. Iyengar, Cornell University; Leonard A. Harris, University of Pittsburgh School of Medicine; Paulette Clancy, Cornell University

525e

Molecular Modeling of the Gas Separation in Hybrid Inorganic-Organic Polymeric Membrane
Zhenxing Wang, Virginia Polytechnic Institute and State University; Luke Achenie, Virginia Polytechnic Institute and State University; S. Ted Oyama, Virginia Polytechnic Institute and State University

525f

Improved Analysis of Single-Molecule Force-Spectroscopy Data for Extracting Free Energy Barrier Heights and Barrier Crossing Rates
Arijit Maitra, University of California at San Diego; Gaurav Arya, University of California at San Diego

525g

Single Event Microkinetic Modeling of n-Hexane Hydroisomerization On Pt/H-ZSM-5
Joris W. Thybaut, Ghent University; Indranil R. Choudhury, Ghent University; Johan A. Martens, Katholieke Universiteit Leuven; Joeri F.M. Denayer, Vrije Universiteit Brussel; Guy B. Marin, Ghent University

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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