Wang Xiaorui, Gonçalves William, Lacroix David, Isaiev Mykola, Gomès Séverine, Termentzidis Konstantinos
Univ. Lyon, INSA-Lyon, CETHIL CNRS-UMR5008, F-69621, Villeurbanne, France.
Université de Lorraine, CNRS, LEMTA, Nancy F-54000, France.
J Phys Condens Matter. 2022 May 26;34(30). doi: 10.1088/1361-648X/ac664b.
Recently, it has been shown that high density nanoconfined water was the reason of the important enhancement of the effective thermal conductivity up to a factor of 50% of a nanoporous silicon filled with water. In this work, using molecular dynamics simulations, we further investigate the role of the temperature(from 285 to 360 K) on the thermal conductivity enhancement of nanohybrid porous silicon and water system. Furthermore, by studying and analysing several structural and dynamical parameters of the nanoconfined water, we give physical insights of the observed phenomena. Upon increasing the temperature of the system, the thermal conductivity of the hybrid system increases reaching a maximum for= 300 K. With this article, we prove the existence of new heat flux channels between a solid matrix and a nanoconfined liquid, with clear signatures both in the radial distribution function, mean square displacements, water molecules orientation, hydrogen bond networks and phonon density of states.
最近的研究表明，高密度纳米受限水是填充水的纳米多孔硅有效热导率显著提高高达50%的原因。在这项工作中，我们使用分子动力学模拟，进一步研究了温度（从285到360 K）对纳米混合多孔硅和水系统热导率增强的作用。此外，通过研究和分析纳米受限水的几个结构和动力学参数，我们对观察到的现象给出了物理见解。随着系统温度的升高，混合系统的热导率增加，在T = 300 K时达到最大值。通过本文，我们证明了在固体基质和纳米受限液体之间存在新的热流通道，这在径向分布函数、均方位移、水分子取向、氢键网络和声子态密度中都有明显特征。
