On the use of supermolecule model for calculation of Young's modulus of crystalline polymers

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...

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Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 80; no. 3; pp. 425 - 431
Main Authors Peeters, Anik, Van Alsenoy, C., Zhang, M.-L., Van Doren, V. E.
Format Journal Article
LanguageEnglish
Published New York John Wiley & Sons, Inc 2000
Subjects
crystalline polymers
polyethylene
supermolecule
Young's modulus
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Summary: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
Bibliography:Fund for Scientific Research-Flanders - No. G2131.94; No. GOA-BOF-UA-23
ark:/67375/WNG-BQ3SBDRS-S
ArticleID:QUA12
istex:FFD0BDC18B62BE03D6F0ACF60BCFE8C8E49392DB
ISSN:0020-7608
1097-461X
DOI:10.1002/1097-461X(2000)80:3<425::AID-QUA12>3.0.CO;2-0