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Polymer Structures and Glass Transition: A Molecular Dynamics Simulation Study
Author(s) -
Yu Kunqian,
Li Zesheng,
Sun Jiazhong
Publication year - 2001
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(20010701)10:6<624::aid-mats624>3.0.co;2-k
Subject(s) - glass transition , molecular dynamics , polymer , materials science , polymer chemistry , thermodynamics , dihedral angle , polyethylene , chemistry , composite material , molecule , computational chemistry , organic chemistry , physics , hydrogen bond
Full atomistic molecular dynamics (MD) simulations on five polymers with different chain backbone (C—C, Si—O, and C—O) and different side groups (—H, one —CH 3 , and two —CH 3 ) are performed to study the effects of chain flexibility and side groups on the glass transition of polymers. Molecular dynamics simulations of NPT (constant pressure and constant temperature) dynamics are carried out to obtain specific volume as a function of temperature for polyethylene (PE), poly(propylene) (PP), polyisobutylene (PIB), poly(oxymethylene) (POM), and poly(dimethylsiloxane) (PDMS). The volumetric glass transition temperature has been determined as the temperature marking the discontinuity in slope of the plots of V–T simulation data. Various energy components at different temperatures of the polymers are investigated and their roles played in the glass transition process are analyzed. In order to understand the polymer chain conformations above and below the glass transition temperature, dihedral angle distributions of polymer chains at various temperatures are also studied.