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Chain collapse by lattice simulation
Author(s) -
Tanaka Genzo,
Mattice Wayne L.
Publication year - 1996
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.1996.040050308
Subject(s) - monte carlo method , lattice (music) , chain (unit) , statistical physics , simple cubic lattice , renormalization group , molecular dynamics , k nearest neighbors algorithm , physics , polymer , materials science , condensed matter physics , thermodynamics , mathematics , quantum mechanics , statistics , nuclear magnetic resonance , artificial intelligence , computer science , acoustics
Monte Carlo simulations have been performed on a self‐avoiding simple cubic lattice chain with the nearest‐neighbor interactions for a range of chain lengths N from 40 to 1000 segments to investigate equilibrium properties of polymer chains from an athermal to a collapsed state. Both the fraction of segments in the clusters and the number of contacts exhibit the three stage process for the chain collapse, consistent with our previous molecular dynamics simulations of a fully atomistic chain. In the collapse region corresponding to the nearest‐neighbor interaction parameter larger than 0.5 for a segment‐solvent pair, polymer chains are quite spherical and both ends lie nearly randomized within the sphere. The peak height of the specific heat is proportional to N (In N ) 3/11 , as predicted by the renormalization group theory.