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Solvent-Induced Acceleration of the Rate of Activation of a Molecular Reaction

E.T.S.I. Agrónomos (UPM)
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  • Física
  • Philosophy


An increase in the rates of activated processes with the coupling to the solvent has long been predicted through the phenomenological Langevin equation in the weak coupling regime. However, its direct observation in particle-based models has been elusive because the coupling typically places the processes in the spacial-diffusion limited regime wherein rates decrease with increasing friction. In this work, the forward and backward reaction rates of the LiNC Ð LiCN isomerization reaction in a bath of argon atoms at various densities have been calculated directly using molecular dynamics trajectories. The so-called Kramers turnover in the rate with microscopic friction is clearly visible, thus providing direct and unambiguous evidence for the energy-diffusion regime in which rates increase with friction.

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