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research article

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

Bertossa, Riccardo
•
Grasselli, Federico
•
Ercole, Loris  
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June 28, 2019
Physical Review Letters

The thermal conductivity of classical multicomponent fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies, and it is ill conditioned numerically, when evaluated from the Green-Kubo theory of linear response. To cope with these two problems, we introduce two new concepts: a convective invariance principle for transport coefficients, in the first case, and multivariate cepstral analysis, in the second. A combination of these two concepts allows one to substantially reduce the noise affecting the estimate of the thermal conductivity from equilibrium molecular dynamics, even for one-component systems.

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Type
research article
DOI
10.1103/PhysRevLett.122.255901
Web of Science ID

WOS:000473139000013

Author(s)
Bertossa, Riccardo
Grasselli, Federico
Ercole, Loris  
Baroni, Stefano
Date Issued

2019-06-28

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Letters
Volume

122

Issue

25

Article Number

255901

Subjects

Physics, Multidisciplinary

•

Physics

•

born repulsive parameters

•

irreversible-processes

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molecular-dynamics

•

alkali halides

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ionic sizes

•

coefficients

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mixture

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liquid

•

range

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
July 13, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/159095
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