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Dynamics of Bond‐Fluctuation Model Chains in Good and Theta Solvents
Author(s) -
Rubio Ana M.,
Storey Marianne,
Lodge J. Felicity M.,
Freire Juan J.
Publication year - 2002
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20020201)11:2<171::aid-mats171>3.0.co;2-a
Subject(s) - diffusion , monte carlo method , chain (unit) , statistical physics , molecular dynamics , relaxation (psychology) , correlation function (quantum field theory) , chemistry , thermodynamics , materials science , computational chemistry , physics , mathematics , quantum mechanics , dielectric , psychology , social psychology , statistics
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.