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Size extensivity of elastic properties of alkane fragments
KTH, School of Chemical Science and Engineering (CHE).
2018 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 24, no 1, article id 36Article in journal (Refereed) Published
Abstract [en]

Using MP2, CCSD, and B3LYP methods of computational chemistry, we show length dependence in the intrinsic elastic properties of short alkane fragments. For isolated alkane fragments of finite length in the gas phase and zero temperature, the intrinsic elasticity constants are found to vary with the number of carbon atoms and its parity. From extrapolation of the elasticity constants calculations to infinite chain length, and by comparing with in-situ elasticity constant of single poly(ethylene) molecule obtained with atomic force microscopy, we estimate the softening effect of environment on the extension response of the polymer.

Place, publisher, year, edition, pages
SPRINGER , 2018. Vol. 24, no 1, article id 36
Keyword [en]
Elasticity constant, Quantum chemistry, Atomic force microscopy, Single molecule extension response
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-222200DOI: 10.1007/s00894-017-3572-9ISI: 000422667900002PubMedID: 29313112Scopus ID: 2-s2.0-85043353379OAI: oai:DiVA.org:kth-222200DiVA, id: diva2:1180335
Note

QC 20180205

Available from: 2018-02-05 Created: 2018-02-05 Last updated: 2018-02-05Bibliographically approved

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Radiom, Milad
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