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Dynamics of Bond‐Fluctuation Model Chains in Good and Theta Solvents
Authors:Ana M Rubio  Marianne Storey  J Felicity M Lodge  Juan J Freire
Abstract:The dynamic Monte Carlo algorithm is employed to explore the dynamics of flexible linear chains. The chains are represented by the bond‐fluctuation model with and without attractions between non‐bonded units placed at close distances. This mimics the behavior of real chains in the good and poorer solvents. We obtain the chain sizes, diffusion coefficients, Rouse modes, and their relaxation times. We also evaluate the time correlation function of the end‐to‐end vector at different concentrations. Subsequently, we compare the dependence of the simulation results on chain length, solvent quality, concentration, and mode order with the corresponding theoretical predictions. We observe a retardation of diffusion for non‐dilute systems close to the theta state. This retardation is too high to be exclusively attributed to the increase of global friction and can be caused by temporary adherence of the chains to transient clusters.
Keywords:diffusion coefficients  lattice models  Monte Carlo simulation  Rouse relaxation  theta solvents
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