Surface wettability effect on heat transfer across solid-water interfaces

Xi, Bohan; Zhao, Teng; Gao, Qingwei; Wei, Zengxi; Zhao, Shuangliang

doi:10.1016/j.ces.2022.117618

Cited by 12 publications

(5 citation statements)

References 64 publications

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“…Alkhwaji等 [16] 采用分子动力学方法对水分子的热力学性质进行了研究, 并与实验结果进行了比较, 结果表明, 模拟水分子的导热系数、黏度、密度、比热容、比热压、普朗特数和体积热膨胀系数均于实验结果相当接近, 证明了分子动力学模拟的有效性. Hong等 [17] 通过模拟发现液态水分子中存在具有一定间距的纳米气泡团. Xi等 [18] 研究了固体壁面与水分子间的传热机理, 结果表明, 增大相互作用强度有利于水分子形成氢键网络, 从而增强界面传热.…”

Section: 相互作用下滑移长度随剪切速率呈非线性关系unclassified

Molecular dynamics simulation of effect of non-condensable gases on heat transfer of water molecule flow in nanochannels

Xing,

Chen,

Yang

et al. 2024

Acta Phys. Sin.

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As the realm of electronics progresses toward higher performance and miniaturization, the study of flow heat transfer within nanochannels has garnered increased scrutiny. To elucidate this phenomenon, molecular dynamics simulations were employed to emulate the behavior of fluids within nanochannels at temperatures of 300K, 325K, and 350K. Water served as the flow medium, with argon substituted for any non-condensable gases present. Within the flow process, argon atoms aggregate to form clusters characterized by high potential energy. As the temperature incrementally rises, there is a concomitant increase in the fluid's potential energy, which leads to the gradual diminution or complete dissipation of these clusters. A minor presence of gas atoms can facilitate fluid movement; however, an excess of argon promotes the formation of larger gaseous clusters within the central region of the channel, thereby impeding fluid flow. Concurrently, the application of heat to the fluid appreciably diminishes the coefficient of flow resistance. The temperature of the fluid in the near-wall region exceeds that of the central area. Within the clusters, the atoms exhibit heightened activity, leading to an increase in the average molecular kinetic energy and a concomitant rise in temperature. The hydrogen-bonding structure inherent to water augments heat transfer within the nanochannels. Argon atoms exert an influence on the quantity of hydrogen bonds present, and elevated temperatures disrupt the hydrogen-bonding network established by water molecules, culminating in a diminution of the Nusselt number. This investigation offers insights into the heat transfer dynamics of water molecular flow within microchannels under the perturbation of non-condensable gases, thereby furnishing theoretical guidance for the enhancement of heat transfer within electronic devices.

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Section: 相互作用下滑移长度随剪切速率呈非线性关系unclassified

Molecular dynamics simulation of effect of non-condensable gases on heat transfer of water molecule flow in nanochannels

Xing,

Chen,

Yang

et al. 2024

Acta Phys. Sin.

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“…Bonding Changes during Nucleation Boiling. Based on the judging criteria of the hydrogen bond by Xi et al, 34 when the distance R 1 between the two oxygen atoms of two water molecules is less than 3.6 Å, the distance R 2 between the donor hydrogen atom and the acceptor oxygen atom is less than 2.4 Å, and the angle θ between the vector connecting the two oxygen atoms and the vector connecting the oxygen and hydrogen atoms within the donor molecule is less than 30°, the hydrogen bond between two water molecules exists, as shown in Figure 2.…”

Section: Changes In the Number And Energy Of Hydrogen Bonds During Bu...mentioning

confidence: 99%

A Study on Hydrogen Bonding and Energy Variation during Bubble Nucleation in Water on a Grooved Substrate by Molecular Dynamics Simulation

Bai,

Zhao,

Zhou

et al. 2024

Langmuir

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In this paper, the bubble nucleation process of water was studied by molecular dynamics (MD) simulation. The nucleation mechanism of water on a grooved substrate was revealed from the perspective of hydrogen bond and energy change, and the effect of system pressure on nucleation was studied. The results show that the process of bubble nucleation of water molecules is essentially a process in which the thermal motion of water molecules gradually intensifies and the hydrogen bond continues to break with the increase in kinetic energy. As the hydrogen bond breaks, the kinetic energy of the water molecules is continuously converted to intermolecular potential energy. By analyzing the composition of the hydrogen bond energy, it is found that the electrostatic energy is much greater than the van der Waals energy, so the water nucleation process mainly overcomes the electrostatic force between molecules. With the gradual increase of pressure, although the kinetic energy distribution of molecules does not change significantly, it will cause the potential energy of water molecules to decrease significantly and then lead to the increase of the energy barrier that needs to be crossed for nucleation. Meanwhile, the rise of the nucleation barrier may result in the absence of obvious initial vapor nuclei inside the liquid so that the number of hydrogen bonds cannot be rapidly reduced, which is not conducive to boiling nucleation. The results of this study provide important implications for further understanding of the nucleate boiling process of water.

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“…Molecular dynamics (MD) simulations have been widely deployed, with a number of studies finding G to be linearly correlated to the surface wettability. In alignment with experimental practices, some studies controlled the wettability through the implementation of SAMs, reporting a linear relationship between G and W SL . − However, a large number of MD studies investigating G opted to directly alter the solid/liquid interaction strength ε SL , rather than manipulating interfacial interactions via the SAM functional group. − Through this artificial “wettability-tuning” approach, Alexeev et al found G to be linearly correlated to W SL at graphene/water interfaces. Similarly, Ramos-Alvarado et al noted a linear relation between G and W SL at silicon/water interfaces for both crystallographic planes studied.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Regimes of Interfacial Thermal Conductance at a Solid/Liquid Interface

El-Rifai,

Perumanath,

Borg

et al. 2024

J. Phys. Chem. C

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The interfacial thermal conductance at a solid/liquid interface (G) exhibits an exponential-to-linear crossover with increasing solid/liquid interaction strength, previously attributed to the relative strength of solid/liquid to liquid/liquid interactions. Instead, using a simple Lennard-Jones setup, our molecular simulations reveal that this crossover occurs due to the onset of solidification in the interfacial liquid at high solid/liquid interaction strengths. This solidification subsequently influences interfacial energy transport, leading to the crossover in G. We use the overlap between the spectrally decomposed heat fluxes of the interfacial solid and liquid to pinpoint when “solid-like energy transport” within the interfacial liquid emerges. We also propose a novel decomposition of G into (i) the conductance right at the solid/liquid interface and (ii) the conductance of the nanoscale interfacial liquid region. We demonstrate that the rise of solid-like energy transport within the interfacial liquid influences the relative magnitude of these conductances, which in turn dictates when the crossover occurs. Our results can aid engineers in optimizing G at realistic interfaces, critical to designing effective cooling solutions for electronics among other applications.

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Surface wettability effect on heat transfer across solid-water interfaces

Cited by 12 publications

References 64 publications

Molecular dynamics simulation of effect of non-condensable gases on heat transfer of water molecule flow in nanochannels

Molecular dynamics simulation of effect of non-condensable gases on heat transfer of water molecule flow in nanochannels

A Study on Hydrogen Bonding and Energy Variation during Bubble Nucleation in Water on a Grooved Substrate by Molecular Dynamics Simulation

Unraveling the Regimes of Interfacial Thermal Conductance at a Solid/Liquid Interface

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