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| - Analysis of Experimental Data for Polystyrene Orientation duringStress Relaxation Using Semigrand Canonical Monte Carlo Simulation
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| - Monte Carlo simulation in the semigrand canonical ensemble is used to construct molecularmodels of atactic polystyrene samples that are quenched in nonequilibrium states at various timesfollowing the cessation of steady shear flow. Experimental data collected by slow magic angle spinningDECODER NMR on quenched, oriented samples prescribe a measure of the residual orientation of chainrepeat units after shear and its subsequent decay with time. By speciating the system in orientationspace, a series of semigrand canonical Monte Carlo simulations describe the detailed molecularconformational changes that occur in stress relaxation over the time scale of seconds and minutes. Thegeneral method of reconstructing molecular conformations from orientation data is also illustrated withseveral test cases using simple chain models.
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