Session: Multi-Scale Modelling II (2009 Annual Meeting)

Thursday, November 12, 2009: 12:30 PM

Jackson C (Gaylord Opryland Hotel)

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
Email: yiannis@cems.umn.edu

Co-Chair:

Kristen A. Fichthorn
Email: fichthorn@psu.edu

12:30 PM

(574a) A Mulitscale Simulation Approach to Issues in Drug Delivery
Simon C. McGrother and Johannes Fraaije

12:48 PM

(574b) From Molecules to Life: Multiscale Models in Biology
Yiannis N. Kaznessis

1:06 PM

(574c) Modeling the Hydrophobic Effect by Coupling Solutes to a Lattice Gas
Amish J. Patel and David Chandler

1:24 PM

(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 and Ronald G. Larson

1:42 PM

(574e) Simulation Studies of Surfactant Interactions with Carbopol-Type Ionic Polymer Gels
Aleksey Vishnyakov, Andrei Potanin and Alexander V. Neimark

2:00 PM

(574f) Atomistic and Mesoscale Modelling of Poly(methyl methacrylate) in Order to Understand Its Structural and Dynamical Properties
Karl N. Kirschner, Elena Algaer, Hossein A. Karimi, Florian Müller-Plathe and Dirk Reith

2:18 PM

(574g) On the DPD Parameter Estimation From Atomistic / Quantum Mechanics Information
Maurizio Fermeglia, Paola Posocco, Sabrina Pricl, Johannes Fraaije, Jan-Willem Handgraaf, Peter Deglmann, Vandana Kurkal-Siebert and Horst Weiss

2:36 PM

(574h) Combined Fluctuating Hydrodynamics and Molecular Dynamics Simulations
Jhih-Wei Chu

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