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Relaxation Time Spectrum and Dynamics of Stretched Polymer Chain in Dilute θ Solution: Implicit Solvent Model versus Explicit Solvent Model
Author(s) -
Yao Ning,
Li Jiangtao,
Gu Fang,
Wang Haijun,
Liao Qi
Publication year - 2020
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/mats.201900064
Subject(s) - scaling , relaxation (psychology) , polymer , thermodynamics , statistical physics , theta solvent , solvent , chain (unit) , molecular dynamics , chemistry , laplace transform , chemical physics , materials science , solvent effects , physics , computational chemistry , mathematics , mathematical analysis , quantum mechanics , organic chemistry , psychology , social psychology , geometry
Relaxation dynamics of a single stretched polymer chain after releasing the two fixed ends in dilute solutions are investigated by using implicit solvent and explicit solvent molecular dynamic simulations. The phase diagram of polymer in explicit solvent solution is determined, and the θ point is estimated by the form factor of the polymer chain. The relaxation time spectrum is obtained by the inverse Laplace transform of length–time decay curves of the relaxation process. The dependencies of the longest relaxation time in the spectrum on the chain length are compared with the scaling prediction of the Rouse model and the Zimm model of flexible chains. In this paper, it is confirmed that the dynamical scaling analysis of theoretical models are in good agreement with the simulation models in all range of polymerization degree of chain studied. The coarse‐grained explicit solvent simulation model of polymer chain in dilute solution developed in this paper can be a good numerical model for the future study of the dynamics process of macromolecules with hydrodynamic interactions in solutions.