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Simulations of rotational isomeric state models for poly(propylene) melts on a high coordination lattice
Author(s) -
Haliloglu Türkan,
Cho Junhan,
Mattice Wayne L.
Publication year - 1998
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/(sici)1521-3919(19981101)7:6<613::aid-mats613>3.0.co;2-i
Subject(s) - tacticity , monte carlo method , polyethylene , reptation , intermolecular force , lattice energy , materials science , lattice (music) , thermodynamics , statistical physics , crystallography , chemistry , crystal structure , physics , molecule , polymer , mathematics , organic chemistry , statistics , acoustics , polymerization , composite material
In the last two years, a method was developed for the Monte Carlo simulation of coarse‐grained representations of the chains in polyethylene (PE) melts, under conditions where individual snapshots can be“reverse‐mapped” back to continuous space, with all atoms present. In its original form, the symmetry of the torsion potential energy function, E (ϕ) = E (‐ϕ), was exploited in the mapping of a coarse‐grained version of the rotational isomeric state (RIS) model of PE onto a high coordination lattice. Recently the symmetry restriction was relaxed, so that the simulation could treat isolated RIS poly(propylene) (PP) chains of any stereochemical sequence. Here that simulation of isolated PP chains is extended to PP melts, by introducing the intermolecular interactions required for maintenance of cohesion with the proper cohesive energy. The method is applied to melts of isotactic PP and syndiotactic PP, and satisfactory cohesion is achieved. Satisfactory equilibration of the PP melts requires utilization of a reptation move, in addition to the single bead moves employed previously in simulations of PE melts.