Session: Multiscale Modelling I (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):

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

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:

Gaurav Arya
Assistant Professor
University of California, San Diego
Nanoengineering
9500 Gilman Drive, MC 0448
La Jolla, CA 92093-0448
Phone Number: 858-822-5542
Email: garya@ucsd.edu

Papers:

37a

Numerical and Analytical Coarse-Graining Strategies Based On Relative Entropy Minimization
M. Scott Shell, University of California Santa Barbara; Todd Smith, University of California Santa Barbara

37b

A Systematic Coarse-Graining Method to Predict the Structure and Properties of Polymer-Nanoparticle Mixtures
Youthachack Landry Khounlavong, University of Texas at Austin; Venkat Ganesan, University of Texas at Austin; Victor Pryamitsyn, The University of Texas at Austin

37c

Systematic Multiscale Modeling of Polymer/Fullerene Bulk Heterojunctions for Photovoltaic Applications
David M. Huang, University of California, Davis; Adam J. Moulé, University of California, Davis; Roland Faller, University of California, Davis

37d

A Coarse-Grained Model for Explicit Solvation of DNA by Water and Ions
Robert C. DeMille, University of Utah; Thomas E. Cheatham, III, University of Utah; Valeria Molinero, University of Utah

37e

Twist Propagation in Two-Nucleosome Arrays: Monte Carlo Simulations and Theory
Martin Kenward, University of California San Diego; Irina V. Dobrovolskaia, University of California San Diego; Gaurav Arya, University of California, San Diego

37f

Raft Registration Across Bilayers by Coarse-Grained Molecular Dynamics
Diego A. Pantano, University of Pennsylvania; Michael L. Klein, Temple University; Preston B. Moore, University of the Sciences in Philadelphia; Dennis E. Discher, University of Pennsylvania

37g

Multiscale Molecular Modeling to Investigate the Aggregation of Polyamidoamine Dendrimers in Solution
Seung Ha Kim, Iowa State University; Monica H. Lamm, Iowa State University

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

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