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A Monte Carlo study of a tethered polymer chain in a uniform field
Author(s) -
Avramova Kati,
Yamakov V.,
Milchev A.
Publication year - 2000
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(20001101)9:8<516::aid-mats516>3.0.co;2-a
Subject(s) - monte carlo method , polymer , scaling , chain (unit) , relaxation (psychology) , elongation , materials science , lattice (music) , statistical physics , molecular dynamics , ultimate tensile strength , thermodynamics , chemistry , physics , computational chemistry , composite material , geometry , mathematics , social psychology , statistics , astronomy , acoustics , psychology
We study the non‐uniform stretching and relaxation of a long flexible end‐anchored polymer chain of N monomers (32 ≤ N ≤ 1 024) in a uniform field B by means of an off‐lattice bead‐spring Monte Carlo model. Our simulational results for the case of a Rouse‐like polymer in the good solvent regime confirm the existence of “trumpet”‐ and “flower”‐type chain conformations, predicted recently by scaling analysis based on the notion of Pincus tensile blobs. The observed elongation of the chain and the critical fields, separating three different regimes of chain deformation, are found to obey the predicted scaling behavior. The segment density distribution matches that of a DNA molecule pulled from one end at constant velocity in a good solvent. As expected, the relaxation of the stretch to coil transition of the polymer of length N is determined by the typical Rouse time τ ∝ N 2ν+1 .