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Conformer distribution and the kinetics of trans-gauche isomerization in a model of liquid n-octane

✍ Scribed by Kenton D. Hammonds; Ian R. McDonald; Jean-Paul Ryckaert

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 444 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85413-i

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✦ Synopsis

Molecular-dynamics simulations have been used to study the nature of the conformational disorder in liquid n-octane. The potential model used is one in which all atomic sites are treated as centres of force, with intramolecular terms to describe the C-C-C bending and C-C-C-C torsional degrees of freedom and the rotation of the methyl groups. The dominant classes of conformer are those containing not more than one gauche bond, but there are measurable contributions from a wide range of structures and the distribution ofend-to-end lengths extends from about 3.5 to 9.5 A. The rate of tram-gauche isomerization is treated by a first-order kinetics approach. The calculated rate constant is smallest for the torsional bond at the centre of the molecule, and its variation with position along the chain is associated with a significant rise in the frequency of barrier recrossing as the distance from the chain ends increases. Comparison is made with molecular-dynamics results previously obtained for liquid n-butane.

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