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SYMPOSIUM
MINISYMPOSIA
December 4-5, 1998
University of Southern Mississippi
Hattiesburg, Mississippi
A Hybrid Computational Approach to Complex Problems in Complex Macromolecular Systems
Grace Foo and Ras B. Pandey
Understanding the conformation and dynamics of macromolecules in complex systems such as visco-elastic melt and DNA electrophoresis is one of the most difficult issues in computational soft-materials systems. Some of the major problems are long relaxation time among a number of relaxation modes, identifying various transient, metastable, steady-state, and equilibrium states, and predicting their physical and chemical properties particularly their dependence on parameters such as temperature, molecular weight, morphology, etc. We have developed a hybrid computer simulation method to address some of these complex issues. The hybrid simulation incorporates (i) a discrete lattice approach to achieve nearly any polymer concentration (highly concentrated melts) and accelerate the dynamics to reach closer to an appropriate state followed by (ii) an off-lattice simulation to include the microscopic details and evaluate the desired quantities. Using a two- dimensional system as an example we plan to present interesting clustering, desegregation, conformational changes, diffusion-to- nonuniversal motion of polymer chain systems as a function of temperature and polymer concentration.
To obtain more information about the meeting send e-mail to: fscc98@pax.st.usm.edu.
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