Preliminary Program subject to change
10D08 Numerical Methods for Molecular and Mesoscopic Systems
OverviewThis session will address advances in numerical simulation methods for molecular- and mesoscopic-scale modeling of complex systems. Numerical methods of interest span a broad spectrum and include stochastic simulation methods such as kinetic Monte Carlo and Brownian dynamics, methods for analysis of rare-event dynamics, coarse time-stepper-based methods for nonlinear analysis of dynamical systems such as coarse molecular dynamics, methods for statistical analysis of microscopic simulations, dissipative particle dynamics, lattice Boltzmann, and optimization methods.
Primary SponsorApplied Mathematics and Numerical Analysis (10d)
Co-Sponsor(s)Computational Molecular Science and Engineering Forum (21)

Chair

Kristen A. Fichthorn
Professor
Dept. of Chemical Engineering
The Pennsylvania State University
164 Fenske Laboratory
University Park, PA 16802
Phone Number: 814 863 4807
Fax Number: 814 865 7846
Email: fichthorn@psu.edu

CoChair

Cameron F. Abrams
Drexel University
Department of Chemical Engineering
Philadelphia, PA 19104
Phone Number: 215-895-2231
Fax Number: 215-895-5837
Email: cfa22@drexel.edu
Stochastic Modeling And Monte Carlo Simulation Of The Formation Of Activated Carbons
A. Argoti1, L. T. Fan1, W. P. Walawender1 and S. T. Chou2, (1)Department of Chemical Engineering, Kansas State University, 1005 Durland Hall, Manhattan, KS 66506, (2)Department of Finance and Banking, Kun Shan University of Technology, No. 949, Da-Wan Rd., Yung-Kang City, Taiwan
Coarse-Grained Lattice Kinetic Monte Carlo Simulations For Systems Of Strongly Interacting Particles
Jianguo Dai, Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, PA 19104, Warren D. Seider, Chemical and Biomolecular Engineering, University of Pennsylvania, 352 Towne Building, Philadelphia, PA 19104 and Talid R. Sinno, Chemical and Biomolecular Engineering, University of Pennsylvania, 311A Towne Building, 220 South 33rd Street, Philadelphia, PA 19104-6393
Kinetic Monte Carlo Simulation Of Miniemulsion Polymer Particles
Jonathan A. Rawlston, School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive N.W., Atlanta, GA 30332-0100, Martha Gallivan, School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive NW, Atlanta, GA 30332-0100 and F. Joseph Schork, Department of Chemical & Biomolecular Engineering, University of Maryland, 2113D Chemical Engineering Bldg 090, College Park, MD 20742
Movement Selection For Mesoscopic Modeling Of Biopolymers
Erin N. Sawardecker, Marta Sales-Pardo and Luis A. N. Amaral, Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Rd, TECH E136, Evanston, IL 60208
Coarse Reconstruction Of An Effective Folding Free Energy Surface For Src-SH3 Domain Protein
Thomas A. Frewen1, Payel Das2, Ioannis G. Kevrekidis1 and Cecilia Clementi2, (1)Department of Chemical Engineering, Princeton University, Engineering Quadrangle, Princeton, NJ 08544, (2)Department of Chemistry, Rice University, 6100 Main St. MS 60, Houston, TX 77005
Collective Self-Propelled Motion Of Microcapsules
O. Berk Usta, Chemical and Petroleum Engineering, University of Pittsburgh, 1249 Benedum Hall, 3700 Ohara St., Pittsburgh, PA 15261, Alexander Alexeev, Chemical and Petroleum Engineering, University of Pittsburgh, Room 1249 Benedum Hall, Pittsburgh, PA 15261 and Anna Balazs, Chemical and Petroleum Engineering, Univ. of Pittsburgh, 412-648-9250, Pittsburgh, PA 15261
Using Newton-Gmres For Viscoelastic Flow Time-Steppers
Zubair Anwar, Deapartment of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, 66-258, Cambridge, MA 02139 and Robert C. Armstrong, Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, 66-544, Cambridge, MA 02139

Computing and Systems Technology Division