A new nonequilibrium molecular dynamics (NEMD) algorithm is used to calculate rate constants for trans–gauche isomerization in pure liquid butane. The new NEMD algorithm is based on macroscopic kinetic relaxation to equilibrium. The kinetic rate constant at T=292 K and ρ=0.583 g/ml is k=kF+kR =4.8×1010 s−1. The transition state theory rate constant is kTST =2.8×1011 s−1. The transmission coefficient is κ=0.17. Transition state theory overestimates the rate constant by a factor of 5.
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Edberg et al. (1987) studied this question.
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