Session: Multiscale Modelling II (2010 Annual Meeting)

Monday, November 8, 2010: 12:30 PM

150 A/B Room (Salt Palace Convention Center)

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):

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

Chair:

Erik Santiso
Email: esantiso@mit.edu

Co-Chair:

Marc-Olivier Coppens
Email: coppens@rpi.edu

12:30 PM

(111a) Use of the Ornstein-Zernike Percus-Yevick Equation to Extract Interaction Potentials From Pair Correlation Functions
Qifei Wang, David Keffer, Donald M. Nicholson and Brock Thomas

12:50 PM

(111b) Field Biased Molecular Simulation Technique for Complex Fluids
Amir Vahid and JRichard Elliott

1:10 PM

(111c) Spatial Updating Monte Carlo in the Great Grand Canonical Ensemble
G. Orkoulas

1:30 PM

(111d) Systematic Identification of Coarse Variables in Biomolecular Systems through Dimensionality-Reduction Tools: Reconstruction and Navigation of Free-Energy Landscapes
Miguel A. Amat, Lilia V. Bravewolf, Andrew L. Ferguson, Gerhard Hummer and Ioannis G. Kevrekidis

1:50 PM

(111e) Dimerization of Protegrin-1 Peptides in Different Environments
Victor Vivcharuk and Yiannis N. Kaznessis

2:10 PM

(111f) A Multi-Scale Approach to Modeling Aqueous Electrolyte Mixtures at High Pressure
Angelo Lucia, Brian Bonk, David Freeman, Jae W. Lee and Richard Waterman

2:30 PM

(111g) Multi-Scale Modeling of Polymer Electrolyte Membrane Fuel Cells
Robert L. Smith, Pil Seung Chung, Jan Steckel, Lorenz T. Biegler and Myung S. Jhon

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

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