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Molecular dynamics simulations of macroscopic vibrations on cooling of superheated polyethylene crystals
Author(s) -
Kreitmeier Stefan N.,
Liang Guanghe L.,
Noid Donald W.,
Wunderlich Bernhard
Publication year - 1995
Publication title -
polymer international
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.592
H-Index - 105
eISSN - 1097-0126
pISSN - 0959-8103
DOI - 10.1002/pi.1995.210360206
Subject(s) - molecular dynamics , melting temperature , recrystallization (geology) , materials science , superheating , thermodynamics , polyethylene , crystal (programming language) , melting point , chemical physics , chemistry , computational chemistry , composite material , physics , paleontology , computer science , biology , programming language
In this paper a discussion is given of the change of density with time and temperature within a crystal of 192 (CH 2 ) 50 chains, simulated by molecular dynamics computations at temperatures from 65 to 425 K. The highest temperatures exceed the melting temperature (about 365K). On simulation for times of up to 100 ps the temperature dropped through the melting temperature, permitting the study of the behavior of the crystal during initial melting, followed by limited recrystallization. In these short times only a limited number of chains on the surface can begin to coil and melt conformationally, but there is an indication of a disordering transition. A better comparison with experimental data on density, expansivity and speed of sound is possible.