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Amplitude of jump motion signatures in classical vibration-jump dynamics.

Published version
Peer-reviewed

Type

Article

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Authors

Townsend, Peter SM 
Ellis, John 

Abstract

The classical Langevin dynamics of a particle in a periodic potential energy landscape are studied via the intermediate scattering function (ISF). By construction, the particle performs coupled vibrational and activated jump motion with a wide separation of the vibrational period and the mean residence time between jumps. The long time limit of the ISF is a decaying tail proportional to the function that describes ideal jump motion in the absence of vibrations. The amplitude of the tail is unity in idealized jump dynamics models but is reduced from unity by the intra-well motion. Analytical estimates of the amplitude of the jump motion signature are provided by assuming a factorization of the conditional probability density of the particle position at long times, motivated by the separation of time scales associated with inter-cell and intra-cell motion. The assumption leads to a factorization of the ISF at long correlation times, where one factor is an ideal jump motion signature and the other component is the amplitude of the signature. The amplitude takes the form of a single-particle anharmonic Debye-Waller factor. The factorization approximation is exact at the diffraction conditions associated with the periodic potential. Numerical simulations of the Langevin equation in one and two spatial dimensions confirm that for a strongly corrugated potential the analytical approximation provides a good qualitative description of the trend in the jump signature amplitude, between the points where the factorization is exact.

Description

Keywords

cond-mat.stat-mech, cond-mat.stat-mech

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

149

Publisher

AIP Publishing

Rights

Publisher's own licence
Sponsorship
EPSRC (1363145)
Engineering and Physical Sciences Research Council (EP/E004962/1)