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Abstract
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems the heat current autocorrelation function develops negative values after a correlation time which is proportional to the length of the simulation cell in the transport direction. Accordingly, the running thermal conductivity develops a maximum value at the same correlation time and eventually decays to zero. By comparing EMD with nonequilibrium molecular dynamics (NEMD) simulations, we conclude that the maximum thermal conductivity from EMD in a system with domain length 2L is equal to the thermal conductivity from NEMD in a system with domain length L. This facilitates the use of nonperiodicboundary EMD for thermal transport in finite samples in close correspondence to NEMD.
Original language  English 

Article number  035417 
Pages (fromto)  16 
Number of pages  6 
Journal  Physical Review B 
Volume  103 
Issue number  3 
DOIs  
Publication status  Published  19 Jan 2021 
MoE publication type  A1 Journal articlerefereed 
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Dive into the research topics of 'Interpretation of apparent thermal conductivity in finite systems from equilibrium molecular dynamics simulations'. Together they form a unique fingerprint.Projects
 1 Finished

Finnish Centre of Excellence in Quantum Technology
Alipour, S., AlaNissilä, T., Fan, Z., Tuorila, J. & Hirvonen, P.
01/01/2018 → 31/12/2020
Project: Academy of Finland: Other research funding