Memorias de investigación
Research Publications in journals:
Solvent-Induced Acceleration of the Rate of Activation of a Molecular Reaction
Year:2008
Research Areas
  • Electronic
Information
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-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.
International
Si
JCR
Si
Title
PHYSICAL REVIEW LETTERS
ISBN
0031-9007
Impact factor JCR
6,944
Impact info
Volume
101
10.1103/PhysRevLett.101.178302
Journal number
17
From page
178302
To page
1-4
Month
OCTUBRE
Ranking
Participants
  • Autor: Florentino Borondo Universidad Autónoma de Madrid
  • Autor: P. L. García-Müller Universidad Autónoma de Madrid
  • Autor: Rosa Maria Benito Zafrilla UPM
  • Autor: Rigoberto Hernandez Georgia Institute of Technology, Estados Unidos
Research Group, Departaments and Institutes related
  • Creador: Grupo de Investigación: Grupo de Sistemas Complejos
  • Departamento: Física y Mecánica Fundamentales y Aplicada a la Ingeniería Agroforestal