Water nanofilms mediate adhesion and heat transfer at hematite-hydrocarbon interfaces
Author(s)
Carman, Fionn
Bresme, Fernando
Wu, Billy
Dini, Daniele
Ewen, James P
Type
Journal Article
Abstract
A detailed understanding of nanoscale heat transport at metal oxide-hydrocarbon interfaces is critical for many applications that require efficient thermal management. Under ambient conditions, water nanofilms are expected to form at these interfaces, but these are rarely accounted for in simulations. Using molecular dynamics simulations, it is shown that water nanofilms at the hydroxylated hematite/poly-α-olefin (PAO) interface significantly affect wettability and thermal transport. Including water nanofilms improves agreement with experimental work of adhesion, which cannot be replicated with anhydrous systems using realistic solid–liquid interactions. For water films thicker than one monolayer, interfacial thermal resistance (ITR) converges to a consistent value, independent of solid–liquid interaction strength. This value is dominated by the ITR at the water/PAO interface. The ITR at the water/PAO interface is dependent on the surface area between the water film and the PAO and the magnitude of the interfacial potential. These simulations provide a more precise estimate of ITR at the hematite/PAO interface by accounting for surface hydration expected in experiments under ambient conditions. This study offers crucial insights into the roles of surface hydroxylation and water nanofilms in controlling wettability and thermal transport at industrially important interfaces.
Date Issued
2025-07-14
Date Acceptance
2025-06-01
Citation
Advanced Materials Interfaces, 2025, 12 (13)
ISSN
2196-7350
Publisher
Wiley-VCH
Journal / Book Title
Advanced Materials Interfaces
Volume
12
Issue
13
Copyright Statement
© 2025 The Author(s). Advanced Materials Interfaces published by Wiley-VCH GmbH This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
License URL
Subjects
Chemistry
Chemistry, Multidisciplinary
interfacial thermal resistance
Materials Science
Materials Science, Multidisciplinary
MODEL
molecular dynamics simulations
MOLECULAR-DYNAMICS
PHASE
Physical Sciences
RESISTANCE
Science & Technology
STATE
STEEL
Technology
THERMAL TRANSPORT
WETTABILITY
work of adhesion
Publication Status
Published
Article Number
e2500267
Date Publish Online
2025-06-17