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Computer Simulation of Polymer Diffusion Under External Electric Field
Author(s) -
Chen Chenglung,
Hua Chihyu,
Wu Chiarong
Publication year - 2001
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(20010701)10:6<644::aid-mats644>3.0.co;2-c
Subject(s) - polymer , electric field , polar , diffusion , solvent , materials science , chemical physics , molecular dynamics , polyethylene , chemistry , analytical chemistry (journal) , polymer chemistry , thermodynamics , computational chemistry , composite material , organic chemistry , physics , quantum mechanics , astronomy
Molecular dynamics simulations were carried out to investigate the diffusion of polymer chains in solvent under an external electric field. Polyethylene‐like polymer and methyl chloride molecule were chosen as solute and solvent. The external DC electric field strength was varied from 10 to 50 (4.3×10 8 V/m). Both polar and non‐polar polymer chains in polar and non‐polar solvents were investigated. The simulation shows that the center of mass diffusion coefficient of polymer is sensitive to the polarities of polymer and solvent, field strength, polymer concentration and the density of the system. Various factors that affect the diffusion constant of the polymer are discussed. The present simulation is consistent with the results from light scattering experiments.