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This paper reports the results of a series of molecular dynamics calculations on a n-octane fluid at the normal density and several temperatures. The torsional interconversion between gauche and trans bonds has been investigated as a function of bond position and temperature. It is found that intermolecular interactions retard trans/gauche relaxation and appear to influence the trans/gauche ratio of the fluid.
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Thomas A. Weber (1979) studied this question.
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