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

Thursday, November 12, 2009: 8:30 AM

Jackson C (Gaylord Opryland Hotel)

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
Email: abhijitc@lanl.gov

Co-Chair:

Talid R. Sinno
Email: talid@seas.upenn.edu

8:30 AM

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

8:50 AM

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

9:10 AM

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

9:30 AM

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

9:50 AM

(525e) Molecular Modeling of the Gas Separation in Hybrid Inorganic-Organic Polymeric Membrane
Zhenxing Wang, Luke Achenie and S. Ted Oyama

10:10 AM

(525f) Improved Analysis of Single-Molecule Force-Spectroscopy Data for Extracting Free Energy Barrier Heights and Barrier Crossing Rates
Arijit Maitra and 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, Johan A. Martens, Joeri F.M. Denayer and Guy B. Marin

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