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Multiscale Modeling II

Monday, October 17, 2011: 12:30 PM
Conrad D (Hilton Minneapolis)

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:
Jim Pfaendtner
Email: jpfaendt@uw.edu

Co-Chair:
Gaurav Arya
Email: garya@ucsd.edu



12:30 PM
(104a) Particle Based Multi-Scale Modeling of the Dynamic Response of Hexahydro-1,3,5-Trinitro-s-Triazine (RDX): Constant Energy Dissipative Particle Dynamics with Coarse-Grained Density Dependent Potentials
Joshua D. Moore, Sergei Izvekov, Martin Lisal and John K. Brennan


12:50 PM
(104b) Temperature-Accelerated Molecular Dynamics Reveals That Insulin Can Undergo Large-Scale Conformational Reorganization On Binding to Its Receptor
Harish Vashisth and Cameron F. Abrams


1:10 PM
(104c) Multiscale Modeling for Phospholipid Bilayer Simulations
Emily Curtis


1:30 PM
(104d) A Coarse Grained Model of Inhibitors to Scavenger Receptor Uptake to LDL
Michael Tomasini and M. Silvina Tomassone


1:50 PM
(104e) Multiscale Molecular Modeling of Fullerol-Dendrimer Complexes
Seung Ha Kim and Monica H. Lamm


2:10 PM
(104f) Multiscale Modeling of Perfluoropolyether Lubricants with Functional Endgroups
Robert Smith, Pil Seung Chung, Lorenz T. Biegler and Myung S. Jhon


2:30 PM
(104g) Nanoparticles At the Water-Decane Interface: Evidence of Emergent Behavior From Equilibrium Multi-Scale Simulations
Heng Fab and Alberto Striolo
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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