2010 Annual Meeting

Session: Multiscale Modelling II

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.

Chair

Erik Santiso, Massachusetts Institute of Technology

Co-Chair

Marc-Olivier Coppens, Rensselaer Polytechnic Institute

Presentations

12:30 PM

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

12:50 PM

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

01:10 PM

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

01:30 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, Ioannis G. Kevrekidis

01:50 PM

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

02:10 PM

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

02:30 PM

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