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

García-Müller, Pablo Luis and Borondo Rodríguez, Florentino and Hernandez, Rigoberto and Benito Zafrilla, Rosa Maria (2008). Solvent-Induced Acceleration of the Rate of Activation of a Molecular Reaction. "Physical Review Letters", v. 101 (n. 17); pp. 178302-1. ISSN 0031-9007. https://doi.org/10.1103/PhysRevLett.101.178302.

Description

Title: Solvent-Induced Acceleration of the Rate of Activation of a Molecular Reaction
Author/s:
  • García-Müller, Pablo Luis
  • Borondo Rodríguez, Florentino
  • Hernandez, Rigoberto
  • Benito Zafrilla, Rosa Maria
Item Type: Article
Título de Revista/Publicación: Physical Review Letters
Date: October 2008
ISSN: 0031-9007
Volume: 101
Subjects:
Faculty: E.T.S.I. Agrónomos (UPM) [antigua denominación]
Department: Física y Mecánica Fundamental, Aplicada a la Ingeniería Agroforestal [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

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.

More information

Item ID: 2262
DC Identifier: http://oa.upm.es/2262/
OAI Identifier: oai:oa.upm.es:2262
DOI: 10.1103/PhysRevLett.101.178302
Official URL: http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.101.178302
Deposited by: Memoria Investigacion
Deposited on: 15 Feb 2010 12:13
Last Modified: 27 Apr 2016 11:02
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