Observatorio de I+D+i UPM

Memorias de investigación
Research Publications in journals:
Reaction rate calculation with time-dependent invariant manifolds
Year:2012
Research Areas
  • Physics chemical and mathematical
Information
Abstract
The identification of trajectories that contribute to the reaction rate is the crucial dynamical ingredient in any classical chemical reactivity calculation. This problem often requires a full scale numerical simulation of the dynamics, in particular if the reactive system is exposed to the influence of a heat bath. As an efficient alternative, we propose here to compute invariant surfaces in the phase space of the reactive system that separate reactive from nonreactive trajectories. The location of these invariant manifolds depends both on time and on the realization of the driving force exerted by the bath. These manifolds allow the identification of reactive trajectories simply from their initial conditions, without the need of any further simulation. In this paper, we show how these invariant manifolds can be calculated, and used in a formally exact reaction rate calculation based on perturbation theory for any multidimensional potential coupled to a noisy environment.
International
Si
JCR
Si
Title
Journal of Chemical Physics
ISBN
0021-9606
Impact factor JCR
3,333
Impact info
Volume
136
10.1063/1.4726125
Journal number
22
From page
224510-1
To page
224510-17
Month
JUNIO
Ranking
Participants
  • Autor: Thomas Bartsch (Loughborough University, Reino Unido)
  • Autor: Fabio Revuelta Peña (UPM)
  • Autor: Rosa Maria Benito Zafrilla (UPM)
  • Autor: Florentino Borondo (Universidad Autónoma de Madrid)
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
S2i 2019 Observatorio de investigación @ UPM con la colaboración del Consejo Social UPM
Cofinanciación del MINECO en el marco del Programa INNCIDE 2011 (OTR-2011-0236)
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