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Computer modeling of polymeric materials: Single chains and multiple‐chain systems
Author(s) -
Galiatsatos Vassilios
Publication year - 1993
Publication title -
polymer engineering and science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.503
H-Index - 111
eISSN - 1548-2634
pISSN - 0032-3888
DOI - 10.1002/pen.760330507
Subject(s) - moment (physics) , dipole , polymer , materials science , work (physics) , single chain , set (abstract data type) , chain (unit) , polyethylene , orientation (vector space) , focus (optics) , second moment of area , statistical physics , biological system , computer science , thermodynamics , physics , composite material , chemistry , mathematics , organic chemistry , classical mechanics , optics , geometry , astronomy , biology , antibody , immunology , programming language
Applications of molecular modeling techniques to the prediction of the properties of polymers are presented. First, a brief overview of the various polymer modeling techniques is presented with a focus on which technique is suitable for which properties. Recent results from current research are shown. The first set of results is from work on the statistical correlation of two physical properties (end‐to‐end distance and dipole moment) of single polymer chains with independent rotational potentials. It is shown that the correlation depends on the orientation of the dipole moment vector. The second set of results reviews work on computer simulation of the irradiation cure of polyethylene. Structural information regarding the crosslinks formed is presented.