Session: Multi-Scale Modelling II (2009 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:

Yiannis N. Kaznessis
Professor
University of Minnesota
Chemical Engineering and Materials Science
151 Amundson Hall
Minneapolis, MN 55454
Phone Number: 612-624-4197
Email: yiannis@cems.umn.edu

Co-Chair:

Kristen A. Fichthorn

Papers:

574a

A Mulitscale Simulation Approach to Issues in Drug Delivery
Simon C. McGrother, Culgi; Johannes Fraaije, University of Leiden

574b

From Molecules to Life: Multiscale Models in Biology
Yiannis N. Kaznessis, University of Minnesota

574c

Modeling the Hydrophobic Effect by Coupling Solutes to a Lattice Gas
Amish J. Patel, University of California, Berkeley; David Chandler, University of California, Berkeley

574d

Molecular Dynamics Simulations of Complex Formation Between Poly(styrene sulfonate) and Poly(allylamine hydrochloride), and Poly(acrylic acid) and Poly(allylamine hydrochloride)
Nazish Hoda, University of Michigan; Ronald G. Larson, University of Michigan, Ann Arbor

574e

Simulation Studies of Surfactant Interactions with Carbopol-Type Ionic Polymer Gels
Aleksey Vishnyakov, Rutgers University; Andrei Potanin, Colgate-Palmolive; Alexander V. Neimark, Rutgers University

574f

Atomistic and Mesoscale Modelling of Poly(methyl methacrylate) in Order to Understand Its Structural and Dynamical Properties
Karl N. Kirschner, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI); Elena Algaer, TU Darmstadt; Hossein A. Karimi, TU Darmstadt; Florian Müller-Plathe, TU Darmstadt; Dirk Reith, Fraunhofer Institute for Algorithms and Scientific Computing (SCAI)

574g

On the DPD Parameter Estimation From Atomistic / Quantum Mechanics Information
Maurizio Fermeglia, University of Trieste; Paola Posocco, University of Trieste; Sabrina Pricl, University of Trieste; Johannes Fraaije, University of Leiden; Jan-Willem Handgraaf, University of Trieste; Peter Deglmann, BASF SE; Vandana Kurkal-Siebert, BASF SE; Horst Weiss, BASF SE

574h

Combined Fluctuating Hydrodynamics and Molecular Dynamics Simulations
Jhih-Wei Chu, University of California, Berkeley

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

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