INFIQC 05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
Unveiling the mechanism of core-shell formation by counting the relative occurrence of microstates
Autor/es:
PAZ SERGIO ALEXIS; EZEQUIEL PEDRO MARCOS LEIVA
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2014 vol. 595 p. 87 - 90
ISSN:
0009-2614
Resumen:
A procedure usually applied to construct free energy surfaces for a system at equilibrium is found here useful for obtain information on a non-equilibrium process. The joint probability of observing collective variables from a swarm of irreversible molecular dynamic trajectories is analyzed. This straightforward procedure can supply detailed mechanistic information on the irreversible coalescence of two particles made of 42 Au atoms and 13 Co atoms respectively. A complex mechanistic behavior is unveiled using the analysis proposed. This is performed without the need to compute large databases containing minima and transition rates, as required by master equation methods.
