University of Minnesota
University Relations

Minnesota Supercomputing Institute

Log out of MyMSI

Research Abstracts Online
January 2009 - March 2010

Main TOC ....... College TOC ....... Next Abstract

University of Minnesota Duluth
Swenson College of Science and Engineering
Department of Chemistry and Biochemistry

PI: Paul D. Siders

Entropy Production in a Drive Lattice Gas

The goal of this project is to calculate the rate of entropy production in simple nonequilibrium lattice models, to test the hypothesis that steady states of driven systems maximize the rate of entropy production. Models under study are simple enough that entropy production can be calculated accurately and transparently. Two types of external driving force will be used: mechanical drive (e.g., particle flow under gravity) and chemical potential (reactions coupled to reagent reservoir and product sink). In the first type of model, a mechanical drive is applied to lattice-gas particles on square, hexagonal and triangular two-dimensional lattices. The driving force induces steady-state particle current, which is proportional to entropy production. During the past research period, calculations at MSI characterized driven gases by molecular dynamics. Calculations will now shift to master-equation solutions for lattices small enough to allow near-exact calculation of current, but large enough to allow a nonequilibrium phase transition, will be used. In the second type of system, entropy production of chemical reaction mechanisms that permit oscillation will be studied. Specifically, reversible bimolecular versions of the Brusselator, Wilhelm’s minimal oscillator, and the Willamowski-Rossler oscillator will be driven by spatial concentration gradients. Entropy production of the resulting oscillating or steady states will be calculated.

Group Members

Sara Ford, Undergraduate Student
Carl Sandness, Faculty, Hibbing High School, Hibbing, Minnesota
Jeffrey Weilage, Undergraduate Student
Kelsey C. Zielke, Undergraduate Student