280058 Coarse-Graining Solvent Interactions in Bead-Spring Chain Models

Monday, October 29, 2012
Hall B (Convention Center )
Rangarajan Radhakrishnan and Patrick T. Underhill, The Isermann Department of Chemical and Biological Engineering, Rensselaer Polytechnic Institute, Troy, NY

Bead-spring chain models have been successfully used to model dilute solutions of long flexible polymers. Solvent polymer interactions need to be incorporated accurately in simulations of bead-spring chains to capture the dynamics of these long molecules. We have developed two different methods to study solvent effects in good and poor solvents. In our first method we try to capture the solvent effects of a molecule in a good solvent by means of a dumbbell model. Using this model, we analyze the implications of solvent effects in elongational flow. We find that the coil-stretch transition and its hysteresis can be significantly affected by solvent effects. In our second method, we capture the solvent effects of a molecule in a poor solvent. Using a model with short ranged attractions and repulsions we have found that shear flow enhaces the formation of globules. We have analyzed the enhancement in terms of how flow pushes the polymer over the free energy barriers to forming globules.

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See more of this Session: Fluid Mechanics Poster Session
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