Preliminary Program subject to change
10D11 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, and optimization methods.
Primary SponsorApplied Mathematics and Numerical Analysis (10d)
Co-Sponsor(s)Engineering Sciences and Fundamentals (01), Computational Molecular Science and Engineering Forum (21)

Chair

Dimitrios Maroudas
Professor
University of Massachusetts
Department of Chemical Engineering
159 Goessmann Laboratory
Amherst, MA 01003-9303
Phone Number: (413) 545-3617
Fax Number: (413) 545-1647
Email: maroudas@ecs.umass.edu

CoChair

Dmitry I. Kopelevich
Assitant Professor
University of Florida
315 Chemical Engineering Building
Gainesville, FL 32611
Phone Number: (352) 392-4422
Email: dkopelevich@che.ufl.edu
Coarse MD Exploration of Effective Free Energy Landscape for Alanine-Dipeptide in Water
Thomas A. Frewen1, Yannis G. Kevrekidis1 and Gerhard Hummer2, (1)Department of Chemical Engineering, Princeton University, Engineering Quadrangle, Princeton, NJ 08544, (2)NIDDK, National Institutes of Health, Building 5, Room 132, NIH, Bethesda, MD 20892-0520
Hybrid, Multiscale Algorithm for Simulating Stochastic Systems
Asawari Samant, Department of Chemical Engineering, University of Delaware, 150 Academy St., Newark, DE 19716, Dionisios G. Vlachos, Department of Chemical Engineering, University of Delaware, 150 Academy Street, Newark, DE 19716 and Babatunde A. Ogunnaike, Chemical Engineering, University of Delaware, 150 Academy St, Newark, DE 19716
Diffusion Monte-Carlo without All the Hops
Tomas Oppelstrup, Vasily V. Bulatov, George H. Gilmer, Malvin H. Kalos and Babak Sadigh, MSTD / CMS, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, CA 94550
Application of the Dissipative Particle Dynamics Method to Ferromagnetic Colloidal Dispersions
Akira Satoh, Machine Intelligence & System Engineering, Akita Prefectural University, 84-4, Ebinokuchi, Tsuchiya-aza, Yuri-Honjyo, Akita, 015-0055, Japan and Roy W. Chantrell, Physics Department, York University, Heslington, York, YO10 5DD, United Kingdom
Karhunen-Loeve Analysis for Pattern Description in Phase Separated Lipid Bilayer Systems
Roland Faller, Jeff Switzer, Sandra V. Bennun, Margie Longo and A. Palazoglu, Chemical Engineering & Materials Science, UC Davis, One Shields Ave, Davis, CA 95616
Markovian Analysis and Simulation of the Formation of Carbon Adsorbents: Non-Linear Modeling
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

Computing and Systems Technology Division