Observatorio de I+D+i UPM

Memorias de investigación
Ponencias en congresos:
Phase space structure and anomalous rate laws of the LiNC-LiCN isomeration reaction
Áreas de investigación
  • Electrónica
The LiNC-LiCN isomerization reaction is simulated by molecular dynamics. An isolated molecule with null total angular momentum is considered. The simplificd, two degrees of freedom, intramolecular dynamics is traced out by means of the classical mechanics approximation, freezing the C-N bond to the equilibrium position. The resulting molccular model consists of a stretching coordinate of the Li atom with rcspect to the center of mass of the CN, and a bending, i.e. the reaction coordinate, of the Li atom around it. The potential energy surface of this simplified model presents two wells corresponding to the LiNC and LiCN isomers. The isomerization reaction is defined in the configuration space by those trajectories connecting the bottom regio n of the two potential wells, therefore accounting for many barrier re-crossings. The microcanonical reaction rate laws are investigated analyzing the reactant life time cumulative distributions of the ensamble using a Monte-Carlo method, and are expressed as a two term expansion of Zipf-Mandelbrot distributions [1, 2]. Therefore, several complex reaction mechanisms are identified, related to the mixed phase space structure (co-existence of KAMtori, cantori and chaotic regions, see figure 1) of the system. Consequently, non integer reaction orders for the unimolecular forward and backward reactions are found. Finally, the reaction rates as a function of the reactant concentrations are calculated averaging the isomerization time distributions.
Nombre congreso
No Lineal 2008
Tipo de participación
Lugar del congreso
Barcelona (España)
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Fecha fin congreso
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Título de las actas
Nolineal 2008
Esta actividad pertenece a memorias de investigación
  • Autor: Pablo Garcia-Muller (UPM)
  • Autor: Rosa Maria Benito Zafrilla (UPM)
  • Autor: Florentino Borondo (Universidad Autónoma de Madrid)
Grupos de investigación, Departamentos, Centros e Institutos de I+D+i relacionados
  • Creador: Grupo de Investigación: Grupo de Sistemas Complejos
  • Departamento: Física y Mecánica Fundamentales y Aplicada a la Ingeniería Agroforestal
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