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Thermally Induced Phase Transition of Crystalline Syndiotactic Polystyrene Studied by Molecular Dynamics Simulation
Author(s) -
Tamai Yoshinori,
Fukuda Mitsuhiro
Publication year - 2002
Publication title -
macromolecular rapid communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 154
eISSN - 1521-3927
pISSN - 1022-1336
DOI - 10.1002/1521-3927(20021001)23:15<891::aid-marc891>3.0.co;2-8
Subject(s) - tacticity , polystyrene , molecular dynamics , phase transition , materials science , crystal (programming language) , crystal structure , phase (matter) , thermal , chemical physics , polymer chemistry , polymer , crystallography , thermodynamics , chemistry , computational chemistry , composite material , organic chemistry , physics , polymerization , computer science , programming language
The structural phase transition between the polymorphs of syndiotactic polystyrene has been studied by means of molecular dynamics simulation. It was found that the initial δ e form of the crystal structure was completely transformed into the γ form by thermal treatment. Not only the crystal structure but also the transition path are investigated at the molecular level for the first time.