Friday, 17 November 2006: 8:30 AM-11:00 AM
Union Square 15 & 16 (Hilton San Francisco)

Computational Molecular Science and Engineering Forum (21)

#636 - Multiscale Modeling II (21007)
Papers are sollicited on novel computational and theoretical methods, as well as applications of methods to bridge length and/or time scales in all areas of chemical engineering, including thermodynamics, catalysis and reaction engineering, separation processes, material properties, etc...
Chair:Marc-Olivier Coppens
CoChair:Cameron F. Abrams
CoSponsor(s):Thermodynamics and Transport Properties (01a)
Computing Systems and Technology Division (10)
Catalysis and Reaction Engineering Division (20)
8:30 AM636aMultiscale Simulations of Ortho-Terphenyl in Bulk and Freestanding Films
Jayeeta Ghosh, Roland Faller
8:48 AM636bDetermination of the Onset of Structural Transitions in Condensed Matter through Coarse Molecular Dynamics
Miguel A. Amat, Yannis G. Kevrekidis, Dimitrios Maroudas
9:06 AM636cThe Properties of Asymmetric Binary Lennard-Jones Mixtures Using Coarse-Grained Two-Body Effective Potentials
Timothy I. Morrow, Keith E. Gubbins
9:24 AM636dCoarse-Grained Lattice Kinetic Monte Carlo Simulations of Defect Aggregation in Crystalline Silicon
Jianguo Dai, Warren D. Seider, Talid R. Sinno
9:42 AM636eMesoscale Simulations of Hydrated Nafion Membranes
Aleksey Vishnyakov, Alexander V. Neimark
10:00 AM636fCalculation of Local Pressure Tensors in Systems with Many-Body Interactions
Hendrik Heinz, Wolfgang Paul, Kurt Binder
10:18 AM636gMultiscale Simulation of Self-Assembly of Nanoparticles in Diblock Copolymers
Maurizio Fermeglia, Sabrina Pricl
10:36 AM636hIntegrated Process and Product Analysis for Automotive Paint Spray: a Multiscale Approach
Jia Li, Jie Xiao, Yinlun Huang, Helen H. Lou

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