Ab initio calculation of the Young's modulus of α‐polyamides |
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Authors: | Anik Peeters C Van Alsenoy F Bartha F Bogr M‐L Zhang V E Van Doren |
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Institution: | Anik Peeters,C. Van Alsenoy,F. Bartha,F. Bogár,M.‐L. Zhang,V. E. Van Doren |
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Abstract: | In earlier works the supermolecule model has been applied to the calculation of the Young's modulus of crystalline polyethylene and polyamide‐6. In the supermolecule model a crystalline polymer is represented as a single finite chain divided into a head, body, and tail part. The body contains a number of monomer units and is representative for a polymer chain. In this article, this model has been used to study the geometric properties and the elastic moduli of the α form of other polyamides: polyamide‐2 (or polyglycine), polyamide‐3, polyamide‐4, polyamide‐11, and polyamide‐6,6. All calculations have been performed with a linearly constrained body. The results have been compared to other theoretical and experimental results if available. © 2002 Wiley Periodicals, Inc.; DOI 10.1002/qua.2002;10121 |
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Keywords: | Young's modulus α ‐polyamides supermolecule model |
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