学術雑誌論文

学術雑誌論文

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

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

Taylor and Francis Ltd.

英語

2024-08-21

https://doi.org/10.1080/00268976.2024.2392016

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.

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.

98600

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

Taylor and Francis Ltd.

英語

2024-08-21

Molecular Physics

122

21-22

e2392016

https://doi.org/10.1080/00268976.2024.2392016

https://hdl.handle.net/11094/98600