Heterogeneous thermal conductance of nanoparticle-fluid interfaces: An atomistic nodal approach
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Supporting information
Author(s)
Jiang, Mingxuan
Olarte-Plata, Juan D
Bresme, Fernando
Type
Journal Article
Abstract
The Interfacial Thermal Conductance (ITC) is a fundamental property of materials and has particular relevance at the nanoscale. The ITC quantifies the thermal resistance between materials of different compositions or between fluids in contact with materials. Furthermore, the ITC determines the rate of cooling/heating of the materials and the temperature drop across the interface. Here, we propose a method to compute local ITCs and temperature drops of nanoparticle–fluid interfaces. Our approach resolves the ITC at the atomic level using the atomic coordinates of the nanomaterial as nodes to compute local thermal transport properties. We obtain high-resolution descriptions of the interfacial thermal transport by combining the atomistic nodal approach, computational geometry techniques, and “computational farming” using non-equilibrium molecular dynamics simulations. We use our method to investigate the ITC of nanoparticle–fluid interfaces as a function of the nanoparticle size and geometry, targeting experimentally relevant structures of gold nanoparticles: capped octagonal rods, cuboctahedrons, decahedrons, rhombic dodecahedrons, cubes, icosahedrons, truncated octahedrons, octahedrons, and spheres. We show that the ITC of these very different geometries varies significantly in different regions of the nanoparticle, increasing generally in the order face < edge < vertex. We show that the ITC of these complex geometries can be accurately described in terms of the local coordination number of the atoms in the nanoparticle surface. Nanoparticle geometries with lower surface coordination numbers feature higher ITCs, and the ITC generally increases with the decreasing particle size
Date Issued
2022-01-28
Date Acceptance
2021-12-30
Citation
Journal of Chemical Physics, 2022, 156 (4)
ISSN
0021-9606
Publisher
American Institute of Physics
Journal / Book Title
Journal of Chemical Physics
Volume
156
Issue
4
Copyright Statement
© 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
The Leverhulme Trust
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000748374600014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
EP/J003859/1
RPG-2018-384
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
HEAT
MORPHOLOGY
TRANSPORT
THERAPY
Publication Status
Published
Article Number
ARTN 044701
Date Publish Online
2022-01-24