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Nuclear quantum effects in thermal conductivity from centroid molecular dynamics

Abstract:

We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity a = λ/ρcV of a quantum mechanical liquid such as para-hydrogen. Once a has been calculated, the thermal conductivity can be obtained from λ = ρcVa, where ρ is the density of the liquid and cV is the constant-volume heat capacity. The use of this formula requires an accurate quantum mechanical heat capacity cV, which can be obtained from a path integral molecular dynamics sim...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1063/5.0051663

Authors


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Role:
Author
ORCID:
0000-0003-0242-3835
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Role:
Author
ORCID:
0000-0001-5446-3148
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
ORCID:
0000-0002-7111-0763
Publisher:
AIP Publishing Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
154
Issue:
17
Article number:
174104
Publication date:
2021-05-04
Acceptance date:
2021-04-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Language:
English
Keywords:
Pubs id:
1174265
Local pid:
pubs:1174265
Deposit date:
2021-06-16

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