Effect of Memory and Inertial Contribution on Transition-Time Distributions: Theory and Simulations.
J Phys Chem B
; 125(17): 4536-4545, 2021 05 06.
Article
en En
| MEDLINE
| ID: mdl-33900087
ABSTRACT
Transition paths refer to the time taken by molecules to cross a barrier separating two molecular conformations. In this work, we study how memory, as well as inertial contribution in the dynamics along a reaction coordinate, can affect the distribution of the transition-path time. We use a simple model of dynamics governed by a generalized Langevin equation with a power-law memory along with the inertial term, which was neglected in previous studies, where memory effects were explored only in the overdamped limit. We derive an approximate expression for the transit-time distribution and discuss our results for the short- and long-time limits and also compare it with known results in the high friction (overdamped) limit as well as in the Markovian limit. We have developed a numerical algorithm to test our theoretical results against extensive numerical simulations.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Chem B
Asunto de la revista:
QUIMICA
Año:
2021
Tipo del documento:
Article
País de afiliación:
India