Session: Multiscale Modelling II (2010 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):

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

Chair:

Erik Santiso
Massachusetts Institute of Technology
Department of Chemical Engineering
Department of Chemical Engineering,
Cambridge, MA 02139
Phone Number: 617-253-6675
Email: esantiso@mit.edu

Co-Chair:

Marc-Olivier Coppens
Professor
Rensselaer Polytechnic Institute
Isermann Department of Chemical and Biological Engineering
110 8th Street
Troy, NY 12180
Phone Number: 518-276-2671
Email: coppens@rpi.edu

Papers:

111a

Use of the Ornstein-Zernike Percus-Yevick Equation to Extract Interaction Potentials From Pair Correlation Functions
Qifei Wang, University of Tennessee; David Keffer, The University of Tennessee; Donald M. Nicholson, Oak Ridge National Laboratory; Brock Thomas, Eastman Chemical Company

111b

Field Biased Molecular Simulation Technique for Complex Fluids
Amir Vahid, University of Akron; JRichard Elliott, University of Akron

111c

Spatial Updating Monte Carlo in the Great Grand Canonical Ensemble
G. Orkoulas, University of California at Los Angeles

111d

Systematic Identification of Coarse Variables in Biomolecular Systems through Dimensionality-Reduction Tools: Reconstruction and Navigation of Free-Energy Landscapes
Miguel A. Amat, Princeton University; Lilia V. Bravewolf, Princeton University; Andrew L. Ferguson, Princeton University; Gerhard Hummer, National Institutes of Health; Ioannis G. Kevrekidis, Princeton University

111e

Dimerization of Protegrin-1 Peptides in Different Environments
Victor Vivcharuk, University of Minnesota; Yiannis N. Kaznessis, University of Minnesota

111f

A Multi-Scale Approach to Modeling Aqueous Electrolyte Mixtures at High Pressure
Angelo Lucia, University of Rhode Island; Brian Bonk, University of Rhode Island; David Freeman, University of Rhode Island; Jae W. Lee, Department of Chemical Engineering, The City College of New York; Richard Waterman, University of Rhode Island

111g

Multi-Scale Modeling of Polymer Electrolyte Membrane Fuel Cells
Robert L. Smith, Carnegie Mellon University; Pil Seung Chung, Carnegie Mellon University; Jan Steckel, NETL; Lorenz T. Biegler, Carnegie Mellon Univeristy; Myung S. Jhon, Carnegie Mellon University

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

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