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Temperature Dependence of Structural Properties and Chain Configurational Study: A Molecular Dynamics Simulation of Polyethylene Chains
Author(s) -
Lu Haifeng,
Zhou Zhiping,
Hao Tongfan,
Ye Xubo,
Ne Yijing
Publication year - 2015
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.201500007
Subject(s) - radius of gyration , molecular dynamics , glass transition , dihedral angle , polyethylene , materials science , amorphous solid , thermodynamics , gyration , radial distribution function , polymer , atom (system on chip) , chemical physics , chemistry , crystallography , computational chemistry , molecule , hydrogen bond , organic chemistry , composite material , physics , embedded system , geometry , mathematics , computer science
Micro‐structural evolution of polyethylene (PE) across the glass transition temperature ( T g ) is investigated by full atom molecular dynamic (MD) simulation. The specific volume as a function of temperature for PE is obtained, through which the volumetric glass transition temperature was determined. The dihedral distribution of the overall bonds of the amorphous polyethylene chain system keeps consistent with the rotational isomeric state scheme. The dependence of isomer probability of skeletal bonds and average radius of gyration on temperature also can be used to estimate the glass temperature. The micro‐structural information obtained from MD simulation should be helpful to understand glass transition mechanism of polymer system.