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- W2035211591 abstract "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 CC bending and CCCC torsional degrees of freedom and the rotation of the methyl groups. The dominant classes of conform are those containing not more than one gauche bond, but there are measurable contributions from a wide range of structures and the distribution of end-to-end lengths extends from about 3.5 to 9.5 Å. The rate of trans-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." @default.
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- W2035211591 title "Conformer distribution and the kinetics of trans-gauche isomerization in a model of liquid n-octane" @default.
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- W2035211591 doi "https://doi.org/10.1016/0009-2614(93)85413-i" @default.
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