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Date of Award


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Chemical Engineering and Materials Science

First Advisor

Charles W. Manke


In this volume, a relatively new simulation method---Dissipative Particle Dynamics (DPD) is used to simulate rheology and dynamics of dilute polymer solution and polymer melt. The solvent quality effect on rheological properties of dilute polymer solution in shear flow is investigated by examining 10-bead FENE chain solutions of good solvent, near [theta] solvent and poor solvent. The simulations predict shear thinning in intrinsic viscosity and 1st normal stress for all solvent qualities, and a positive 2nd normal stress for the good solvent solution. The polymer chain in a good solvent solution exhibits more pronounced shear thinning in intrinsic viscosity and 1 st normal stress, and exhibits a smaller extent of chain expansion under shear flow than poor & near [theta] solvent solutions. The hydrodynamic interaction effect in DPD polymer solution is analyzed and benchmarked with theory, and shows good agreement with theoretical work. The effects of Hookean and FENE spring types and internal viscosity effect is studied with the implicit hydrodynamic interactions and excluded volume effect in DPD dilute polymer solutions. The DPD model is expanded to application on polymer melt through a segment anti-crossing mechanism designed to model entanglement dynamics. Simulations with new mechanism show the onset of entanglement dynamics, but investigation of fully entangled melts awaits further simulation work.

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