How Chemistry, Nanoscale Roughness, and the Direction of Heat Flow Affect Thermal Conductance of Solid–Water Interfaces

Acharya, Hari; Mozdzierz, Nicholas J.; Keblinski, Pawel; Garde, Shekhar

doi:10.1021/ie2010274

Cited by 84 publications

(87 citation statements)

References 44 publications

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“…Barrat and Chiaruttini 31 used MD simulations to show that the solid/liquid thermal boundary conductance increases with an increase in the wetting of a surface; Murad and Puri 32 and Xue et al 33 found this same dependence. Shenogina et al 34 took this step further and demonstrated that h K across a solid/liquid interface varies linearly with work of adhesion, consistent with recent experimental work of Harikrishna et al 19 Acharya et al 35 showed that in addition to bonding considerations, h K at solid/liquid interfaces is also intimately coupled to chemical heterogeneity, roughness, and contact area.…”

Section: Background: Solid/liquid Thermal Couplingmentioning

confidence: 53%

Analytical model for the effects of wetting on thermal boundary conductance across solid/classical liquid interfaces

Caplan

Giri

Hopkins

2014

The Journal of Chemical Physics

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Section: Background: Solid/liquid Thermal Couplingmentioning

confidence: 53%

Analytical model for the effects of wetting on thermal boundary conductance across solid/classical liquid interfaces

Caplan

Giri

Hopkins

2014

The Journal of Chemical Physics

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“…Flat SAMs provide excellent systems to analyze the effects of chemical patterns on hydrophobicity without being encumbered by the effects of surface topography (40,54,55). We study SAM surfaces with n hydrophilic sites (-OH head groups) in a background of hydrophobic sites (-CH3 head groups) (see SI Appendix for details).…”

Section: Surfaces With the Same Chemistry But Different Patterns Can mentioning

confidence: 99%

Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context

Venkateshwaran

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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101

126

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Hydrophobic interactions drive many important biomolecular selfassembly phenomena. However, characterizing hydrophobicity at the nanoscale has remained a challenge due to its nontrivial dependence on the chemistry and topography of biomolecular surfaces. Here we use molecular simulations coupled with enhanced sampling methods to systematically displace water molecules from the hydration shells of nanostructured solutes and calculate the free energetics of interfacial water density fluctuations, which quantify the extent of solute-water adhesion, and therefore solute hydrophobicity. In particular, we characterize the hydrophobicity of curved graphene sheets, self-assembled monolayers (SAMs) with chemical patterns, and mutants of the protein hydrophobin-II. We find that water density fluctuations are enhanced near concave nonpolar surfaces compared with those near flat or convex ones, suggesting that concave surfaces are more hydrophobic. We also find that patterned SAMs and protein mutants, having the same number of nonpolar and polar sites but different geometrical arrangements, can display significantly different strengths of adhesion with water. Specifically, hydroxyl groups reduce the hydrophobicity of methyl-terminated SAMs most effectively not when they are clustered together but when they are separated by one methyl group. Hydrophobin-II mutants show that a charged amino acid reduces the hydrophobicity of a large nonpolar patch when placed at its center, rather than at its edge. Our results highlight the power of water density fluctuations-based measures to characterize the hydrophobicity of nanoscale surfaces and caution against the use of additive approximations, such as the commonly used surface area models or hydropathy scales for characterizing biomolecular hydrophobicity and the associated driving forces of assembly.nanotube | curvature | chemical pattern | hydrophilicity | graphene H ydrophobic interactions drive many important biological and colloidal self-assembly processes (1-6). During such assembly, the hydration shells of the associating solutes are disrupted, replacing hydrophobic-water contacts with hydrophobic-hydrophobic ones. Characterizing how strongly water adheres to a given solute is, therefore, directly relevant to the strength of hydrophobic interactions between solutes. Macroscopically, surface-water adhesion is quantified by measuring the water droplet contact angle on a surface. However, such characterization does not translate usefully to proteins and other nanoscale solutes. Indeed, characterizing how strongly or weakly a protein surface or a specific patch on it adheres to water (i.e., its hydrophobicity) is incredibly challenging and has necessitated the use of simplifying assumptions.To this end, simple surface area (SA) models have been used to estimate the driving force for assembly, ∆G = γ∆A, where ∆A is the nonpolar SA buried upon assembly and γ is an appropriate surface tension (7-9). However, the value of γ used in popular models is nearly an order of magnitude lower t...

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“…The interaction strength α has been discovered to have a significant effect on heat transport in solid-liquid systems [1][2][3][4][5]9]. In this section, we set M S1 = 0.5M L , M S2 = 2.0M L , and vary α in the range of 0.1 to 5.0.…”

Section: Effect Of Interaction Strength Between Liquid and Solidmentioning

confidence: 99%

“…Then, the solid surface structure effects such as surface functionalization, roughness, composition, etc. were also considered [8,9]. Astoundingly, the interface thermal conductance was proportional to the magnitude of the surface roughness.…”

Section: Introductionmentioning

confidence: 99%

Heat Transfer Characteristics in an Asymmetrical Solid–Liquid System by Molecular Dynamics Simulations

Feng

Liang

2015

Int J Thermophys

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Solid-liquid systems widely exist in micro-and nanodevices, and it is necessary to study the heat transfer mechanism through solid-liquid interfaces. An asymmetrical sandwich structure of a solid-liquid system consisting of liquid argon and artificial solid walls that have the same FCC structure with argon but a different atomic masses is composed. Heat transfer characteristics are investigated by the molecular dynamics method. The interaction strength between a liquid and solid plays an essential role in heat transport at solid-liquid interfaces, and the thermal resistance length is inversely proportional to it. The mass arrangement of artificial solid walls also has a significant effect on heat transport as well. A maximum heat flux comes up due to the mismatch in phonon spectra with the increasing atomic mass of one solid wall. The asymmetrical liquid density profiles are obtained with various mass differences between solid walls. Especially, a thermal rectification effect is observed and the magnitude is inextricably bound up with asymmetry.

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How Chemistry, Nanoscale Roughness, and the Direction of Heat Flow Affect Thermal Conductance of Solid–Water Interfaces

Cited by 84 publications

References 44 publications

Analytical model for the effects of wetting on thermal boundary conductance across solid/classical liquid interfaces

Analytical model for the effects of wetting on thermal boundary conductance across solid/classical liquid interfaces

Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context

Heat Transfer Characteristics in an Asymmetrical Solid–Liquid System by Molecular Dynamics Simulations

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