Enhancing the interfacial thermal conductance of Si/PVDF by strengthening atomic couplings

Zong, Zhicheng; Deng, Shichen; Qin, Yangjun; Wan, Xiao; Zhan, Jiahong; Ma, Dengke; Yang, Nuo

doi:10.1039/d3nr03706a

Cited by 8 publications

(1 citation statement)

References 67 publications

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“…L-J势通常用于界面热导的模拟, L-J的参数可以很好地描述不同材料之间的相互作用 [29] . 根据分子间相互作用的Lorentz-Berthelot混合规则计算出不同类型原子的L-J势函数参数 [30,31] . 表2 列出了通过(2)式和(3)式计算得到的本研究中使用的L-J势函数参数.…”

Section: 原子之间的作用势函数unclassified

Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO2 photoelectrode

Sang,

2024

Acta Phys. Sin.

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Thermoplasmonics originated from the relaxation process of plasmon resonances in nanostructures can be utilized as an efficient and highly localized heat source to merge in solar-hydrogen conversion, but there have been few studies on the interfacial heat transport properties of photoelectrode with the thermoplasmonics effect in the photoelectrochemical water splitting system. In this work, the effects of temperature, interfacial coupling strength and the addition of graphene layers on the interfacial thermal conductance of Au-TiO2 electrodes are investigated by the non-equilibrium molecular dynamics method, and the variation of interfacial thermal conductance is analyzed by the phonon density of states. The results show that the interfacial thermal conductivity is increased by 78.55% when the temperature increases from 300 K to 800 K. This is related to the fact that more low-frequency phonons participate in the interface heat transport, allowing more heat to be transferred to TiO2 to promote the interface reaction. As the coupling strength of the Au-TiO2 interface increases, the interfacial thermal conductivity of the electrode increases and then tends to stabilize. The interfacial thermal conductivity can be optimized by increasing the degree of overlap of the phonon state densities of Au and TiO2. Adding a single layer of graphene can increase the interfacial thermal conductivity to 98.072 MW m-2 K-1, but the addition of 2 and 3 layers of graphene can hinder interfacial heat transfer in Au and TiO2 due to the interaction between the layers of graphene. When adding graphene layer, medium and high frequency phonons are stimulated to participate in the interfacial heat transfer, but with increase of the graphene layers, the number of low-frequency phonons in the range of 0~30 THz is reduced which dominates the interfacial thermal conductivity. The obtained results are useful in regulating the thermal transport properties of the photoelectrode interface, which can provide new insights and theoretical basis for the design and construction of composite photoelectrodes.

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Section: 原子之间的作用势函数unclassified

Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO2 photoelectrode

Sang,

2024

Acta Phys. Sin.

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Advances in the kinetics of heat and mass transfer in near-continuous complex flows

Xu,

Zhang,

Gan

2024

Front. Phys.

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The study of macro continuous flow has a long history. Simultaneously, the exploration of heat and mass transfer in small systems with a particle number of several hundred or less has gained significant interest in the fields of statistical physics and nonlinear science. However, due to absence of suitable methods, the understanding of mesoscale behavior situated between the aforementioned two scenarios, which challenges the physical function of traditional continuous fluid theory and exceeds the simulation capability of microscopic molecular dynamics method, remains considerably deficient. This greatly restricts the evaluation of effects of mesoscale behavior and impedes the development of corresponding regulation techniques. To access the mesoscale behaviors, there are two ways: from large to small and from small to large. Given the necessity to interface with the prevailing macroscopic continuous modeling currently used in the mechanical engineering community, our study of mesoscale behavior begins from the side closer to the macroscopic continuum, that is from large to small. Focusing on some fundamental challenges encountered in modeling and analysis of near-continuous flows, we review the research progress of discrete Boltzmann method (DBM). The ideas and schemes of DBM in coarse-grained modeling and complex physical field analysis are introduced. The relationships, particularly the differences, between DBM and traditional fluid modeling as well as other kinetic methods are discussed. After verification and validation of the method, some applied researches including the development of various physical functions associated with discrete and non-equilibrium effects are illustrated. Future directions of DBM related studies are indicated.

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Reducing Si/Cu interfacial thermal resistance via hybrid CNT-graphene junctions: A molecular dynamics study

Cao,

Yang,

Yang

et al. 2025

International Journal of Heat and Mass Transfer

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Enhancing the interfacial thermal conductance of Si/PVDF by strengthening atomic couplings

Abstract: The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its wide applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces...

Cited by 8 publications

References 67 publications

Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO<sub>2</sub> photoelectrode

Molecular dynamics simulation of thermal transport properties of phonons at interface of Au-TiO<sub>2</sub> photoelectrode

Advances in the kinetics of heat and mass transfer in near-continuous complex flows

Reducing Si/Cu interfacial thermal resistance via hybrid CNT-graphene junctions: A molecular dynamics study

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