Equilibrium and non-equilibrium molecular dynamics simulation of thermo-osmosis: enhanced effects on polarised graphene surfaces

Ouadfel, Mehdi; Merabia, Samy; Yamaguchi, Yasutaka et al.

Molecular Physics, 2024, 122(21-22), e2392016

Number of Access:264（2025-08-14 07:54 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/98600

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Title
Equilibrium and non-equilibrium molecular dynamics simulation of thermo-osmosis: enhanced effects on polarised graphene surfaces
Creator
CreatorName
Ouadfel, Mehdi
CreatorName
Merabia, Samy
NRID
1000030346192 1000030346192
ORCID
0000-0002-8000-8437 0000-0002-8000-8437
researchmap permalink
yasutaka_yamaguchi yasutaka_yamaguchi
Scopus Author ID
15849815900 15849815900
CreatorName
Yamaguchi, Yasutaka
CreatorName
Joly, Laurent
Description
This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 21 August 2024, available at https://doi.org/10.1080/00268976.2024.2392016.
Abstract
Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to gain a better understanding of the molecular origins of thermo-osmosis. In this paper, we start by detailing the multiple contributions to thermo-osmosis. We then showcase three approaches to computing the thermo-osmotic coefficient using molecular dynamics; a first method based on the computation of the interfacial enthalpy excess and Derjaguin's theoretical framework, a second approach based on the computation of the interfacial entropy excess using the so-called dry-surface method, and a novel non-equilibrium method to compute the thermo-osmotic coefficient in a periodic channel. We show that the three methods align with each other, in particular for smooth surfaces. In addition, for a polarised graphene-water interface, we observe large variations of thermo-osmotic responses, and multiple changes in flow direction with increasing surface charge. Overall, this study showcases the versatility of osmotic flows and calls for experimental investigation of thermo-osmotic behaviour in the vicinity of charged surfaces.
Publisher
Taylor and Francis Ltd.
Source Title
Molecular Physics
Volume (Issue)
122(21-22)
Page
e2392016
Date of Issued
2024-08-21
Language
English
Handle URL
https://hdl.handle.net/11094/98600
PISSN
00268976
eISSN
13623028
Relation.isVersionOf
DOI (Publisher Version)
https://doi.org/10.1080/00268976.2024.2392016
Access Rights
embargoed access
CopyRight
© 2024 Informa UK Limited, trading as Taylor & Francis Group
The full-text file will be made open to the public on 21 August 2025 in accordance with the publisher's policy.
oaire:version
Accepted Manuscript
Category
学術雑誌論文 Journal Article