Nonequilibrium generalised Langevin equation for the calculation of heat transport properties in model 1D atomic chains coupled to two 3D thermal baths

Ness, H.; Stella, Lorenzo; Lorenz, Christian D.; Kantorovich, Lev

doi:10.1063/1.4981816

Cited by 7 publications

(4 citation statements)

References 71 publications

(142 reference statements)

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“…Incorporation of memory effects via the stochastic integro-differential equation (GLE) are key to an accurate description of the system dynamics in such a setup. As such the GLE is used as a dynamical model in a wide range of applications, including coarse-grained mesoand macroscale molecular particle dynamics models [18,33,34], simulation of solids [23,42], nonequilibrium dynamics in open systems with temperature gradient [15,48,43], and complex fluids and (anomalous) diffusive transport in soft matter [16,36,52].…”

Section: Introductionmentioning

confidence: 99%

Efficient Numerical Algorithms for the Generalized Langevin Equation

Leimkuhler¹,

Sachs²

2022

SIAM J. Sci. Comput.

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Section: Introductionmentioning

confidence: 99%

Efficient Numerical Algorithms for the Generalized Langevin Equation

Leimkuhler¹,

Sachs²

2022

SIAM J. Sci. Comput.

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“…Thus, when large metal leads and short hydrocarbon molecules are employed the resulting system can be considered as an instance of a possible implementation of the considered oscillator model with a short ballistic spacer compared to the longitudinal dimensions of the leads. Since it has been established, both theoretically and experimentally, that heat transport through short hydrocarbon and similar chain molecules is ballistic [34,35], one could consider the hydrocarbon molecule as a ballistic spacer, and apply asymmetry either along the molecule's length or on the metal leads in order to obtain the TR effect.…”

Section: Introductionmentioning

confidence: 99%

Thermal rectification in mass-asymmetric one-dimensional anharmonic oscillator lattices with and without a ballistic spacer

Romero-Bastida,

Armando Martínez-Torres

2023

J. Phys.: Condens. Matter

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In this work we perform a systematic analysis of various structural parameters that have influence on the thermal rectification effect, i.e. asymmetrical heat flow, and the negative differential thermal resistance —reduction of the heat flux as the applied thermal bias is increased— present in a one-dimensional, segmented mass-graded system consisting of a coupled nearest-neighbor harmonic oscillator lattice (ballistic spacer) and two diffusive leads (modeled by a substrate potential) attached to the lattice at both boundaries. At variance with previous works, we consider the size of the spacer as smaller than that of the leads. Also considered is the case where the leads are connected along the whole length of the oscillator lattice; that is, in the absence of the ballistic spacer. Upon variation of the system’s parameters it was determined that the performance of the device, as quantified by the spectral properties, is largely enhanced in the absence of the ballistic spacer for the small system-size limit herein considered.

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“…Since it has been established, both theoretically and experimentally, that heat transport through short hydrocarbon and similar chain molecules is ballistic [34,35], one could consider the hydrocarbon molecule as a ballistic spacer, and apply asymmetry either along the molecule's length or on the metal leads in order to obtain the TR effect.…”

Section: Introductionmentioning

confidence: 99%

Thermal rectification in three-dimensional mass-graded anharmonic oscillator lattices

Romero-Bastida

Lindero-Hernandez

2021

Phys. Rev. E

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In this work we perform a systematic analysis of various structural parameters that have influence on the thermal rectification effect, i.e. asymmetrical heat flow, and the negative differential thermal resistance -reduction of the heat flux as the applied thermal bias is increased-present in a one-dimensional, segmented mass-graded system consisting of a coupled nearest-neighbor harmonic oscillator lattice (ballistic spacer) and two diffusive leads (modeled by a substrate potential) attached to the lattice at both boundaries. At variance with previous works, we consider the size of the spacer as smaller than that of the leads. Also considered is the case where the leads are connected along the whole length of the oscillator lattice; that is, in the absence of the ballistic spacer. Upon variation of the system's parameters it was determined that the performance of the device, as quantified by the spectral properties, is largely enhanced in the absence of the ballistic spacer for the small system-size limit herein considered.

show abstract

Nonequilibrium generalised Langevin equation for the calculation of heat transport properties in model 1D atomic chains coupled to two 3D thermal baths

Cited by 7 publications

References 71 publications

Efficient Numerical Algorithms for the Generalized Langevin Equation

Efficient Numerical Algorithms for the Generalized Langevin Equation

Thermal rectification in mass-asymmetric one-dimensional anharmonic oscillator lattices with and without a ballistic spacer

Thermal rectification in three-dimensional mass-graded anharmonic oscillator lattices

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