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Dynamics of a paraffin crystal
Author(s) -
Liang Guanghe L.,
Noid Donald W.,
Sumpter Bobby G.,
Wunderlich Bernhard
Publication year - 1993
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.1993.040020206
Subject(s) - crystal (programming language) , molecular dynamics , picosecond , materials science , dynamics (music) , crystal structure , motion (physics) , scale (ratio) , chemical physics , crystallography , chemistry , physics , computer science , optics , classical mechanics , computational chemistry , laser , quantum mechanics , programming language , acoustics
Recently it has become possible to make a series of simulations on a supercomputer of the molecular motion of a pentacontane (C 50 H 102 ) crystal containing close to 10000 atoms. Such a crystal is big enough to serve as a model of a macroscopic crystal. It can also serve as a model for polyethylene. The large volume of detailed information on the structure and motion permits a new level of understanding. Information on crystal appearance, pseudo‐symmetric crystal structures, picosecond time‐scale formation of conformational defects and the beginning of the melting process is presented.