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Statics and dynamics of dense polymer systems studied by monte carlo simulation
Author(s) -
Binder Kurt
Publication year - 1995
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19950900107
Subject(s) - monte carlo method , statics , statistical physics , chain (unit) , crossover , gaussian , relaxation (psychology) , polymer , diffusion , molecular dynamics , random coil , materials science , physics , chemical physics , thermodynamics , chemistry , computational chemistry , nuclear magnetic resonance , classical mechanics , mathematics , computer science , psychology , social psychology , statistics , astronomy , artificial intelligence , protein secondary structure
Monte Carlo simulations of coarse–grained models of macromolecules offer a unique tool to study the interplay between coil conformations, thermodynamic properties, and chain configurational relaxation and diffusion. Two examples are discussed where the chain conformation strongly differs from a gaussian coil: (i) collapsed chains in a bad solvent, where anomalous diffusion occurs in the Rouse limit and the relaxation time increases at least with the third power of chain length. (ii) Expulsion of a chain from a semidilute polymer brush. The initially stretched chain contracts to a gaussian coil and the center of mass moves outward with constant velocity until it reaches the region of the “last blob” where crossover to diffusive behavior occurs.