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On the use of supermolecule model for calculation of Young's modulus of crystalline polymers
Author(s) -
Peeters Anik,
Van Alsenoy C.,
Zhang M.L.,
Van Doren V. E.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:3<425::aid-qua12>3.0.co;2-0
Subject(s) - supermolecule , polymer , modulus , polyethylene , chain (unit) , series (stratigraphy) , materials science , polymer science , molecule , chemistry , thermodynamics , physics , composite material , organic chemistry , geology , quantum mechanics , paleontology
The use of the supermolecule model for the calculation of the Young's modulus of crystalline polymers has been tested for a series of small and large n ‐alkanes. The molecules were divided into a head, body, and tail part, with the body being representative for a polyethylene chain. Calculations were performed with and without including periodicity in the body, and the results have been compared. Guidelines have been formulated to describe the applicability of the approach for other polymers. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 425–431, 2000