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Size extensivity of elastic properties of alkane fragments

Published in Journal of Molecular Modeling. 2018, vol. 24, no. 36
Abstract 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.
Keywords Elasticity constantQuantum chemistryAtomic force microscopySingle molecule extension response
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RADIOM, Milad, MARONI, Plinio, WESOLOWSKI, Tomasz Adam. Size extensivity of elastic properties of alkane fragments. In: Journal of Molecular Modeling, 2018, vol. 24, n° 36. doi: 10.1007/s00894-017-3572-9 https://archive-ouverte.unige.ch/unige:102843

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Deposited on : 2018-03-12

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