Reactive trajectories and the transition path process

DOI10.1007/S00440-014-0547-YMaRDI QIDQ2257121zbMATH OpenOpenAlexFDO

Publication date 23 February 2015

Published in Zeitschrift für Wahrscheinlichkeitstheorie und Verwandte Gebiete (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1303.1744

Itō stochastic differential equation reactive trajectory transition path process

Stochastic ordinary differential equations (aspects of stochastic analysis) (60H10) Applications of stochastic analysis (to PDEs, etc.) (60H30) Classical flows, reactions, etc. in chemistry (92E20)

Abstract: We study the trajectories of a solution

X_{t}

to an It^o stochastic differential equation in

R m^{d}

, as the process passes between two disjoint open sets,

A

and

B

. These segments of the trajectory are called transition paths or reactive trajectories, and they are of interest in the study of chemical reactions and thermally activated processes. In that context, the sets

A

and

B

represent reactant and product states. Our main results describe the probability law of these transition paths in terms of a transition path process

Y_{t}

, which is a strong solution to an auxiliary SDE having a singular drift term. We also show that statistics of the transition path process may be recovered by empirical sampling of the original process

X_{t}

. As an application of these ideas, we prove various representation formulas for statistics of the transition paths. We also identify the density and current of transition paths. Our results fit into the framework of the transition path theory by E and Vanden-Eijnden.

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