Literature DB >> 31703496

Transient probability currents provide upper and lower bounds on non-equilibrium steady-state currents in the Smoluchowski picture.

Jeremy Copperman1, David Aristoff2, Dmitrii E Makarov3, Gideon Simpson4, Daniel M Zuckerman1.   

Abstract

Probability currents are fundamental in characterizing the kinetics of nonequilibrium processes. Notably, the steady-state current Jss for a source-sink system can provide the exact mean-first-passage time (MFPT) for the transition from the source to sink. Because transient nonequilibrium behavior is quantified in some modern path sampling approaches, such as the "weighted ensemble" strategy, there is strong motivation to determine bounds on Jss-and hence on the MFPT-as the system evolves in time. Here, we show that Jss is bounded from above and below by the maximum and minimum, respectively, of the current as a function of the spatial coordinate at any time t for one-dimensional systems undergoing overdamped Langevin (i.e., Smoluchowski) dynamics and for higher-dimensional Smoluchowski systems satisfying certain assumptions when projected onto a single dimension. These bounds become tighter with time, making them of potential practical utility in a scheme for estimating Jss and the long time scale kinetics of complex systems. Conceptually, the bounds result from the fact that extrema of the transient currents relax toward the steady-state current.

Year:  2019        PMID: 31703496      PMCID: PMC7043855          DOI: 10.1063/1.5120511

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  32 in total

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