芯材-增强基热特性及界面热输运模拟

本数据集包含通过分子动力学非平衡法（NEMD）下，模拟计算的相变材料+导热增强颗粒热导率及界面热输运理论计算支撑数据，包括热流、温度分布、VDOS、相互作用能、重叠能、界面热阻及热导率数据、相应的计算结果图及指标对应的1篇论文。本数据集于北京科技大学能源材料热特性实验室，通过分子动力学非平衡法（NEMD）模拟计算得到。各个参数计算方法如下： 热流及温度分布：通过非平衡分子动力学方法在模型两边设置冷热端提取和吸收热量，通过弛豫形成温度分布。热导率及界面热阻：以上述提到的温度和热流分布为原始数据，通过拟合得到温度梯度和体系热流，通过傅里叶导热定律得到热导率和界面热阻。VDOS(声子态密度)、重叠能：通过计算复合材料的速度自相关函数（VACF），随后通过VACF的傅里叶变换和加权因子得到VDOS，在得到VDOS的基础上对两种材料之间的VDOS进行重叠匹配分析得到二者之间的重叠能。相互作用能：通过体系总能量减去两种物质分别的能量即可得到相互作用能。 依靠本数据可以分析增强基与芯材之间的热特性强化及二者之间的界面热输运机理，进而对复合材料的性能优化提供理论指导。 本数据集大小为11MBThis dataset comprises theoretically supporting data for the thermal conductivity of phase change materials and thermally conductive reinforcing particles, as well as interfacial heat transport, which were obtained via non-equilibrium molecular dynamics (NEMD) simulations. The data includes heat flow, temperature distribution, VDOS, interaction energy, overlapping energy, interfacial thermal resistance and thermal conductivity data, corresponding calculation result figures, and an academic paper related to these research indicators. This dataset was generated at the Laboratory of Thermal Properties of Energy Materials, University of Science and Technology Beijing, through non-equilibrium molecular dynamics (NEMD) simulations. The calculation methods for each parameter are listed below: 1. Heat flow and temperature distribution: Heat is extracted and absorbed by configuring cold and hot ends on both sides of the model using non-equilibrium molecular dynamics, and a stable temperature distribution is established via relaxation. 2. Thermal conductivity and interfacial thermal resistance: Taking the aforementioned temperature and heat flow distributions as raw data, the temperature gradient and system heat flow are derived through fitting. Subsequently, thermal conductivity and interfacial thermal resistance are calculated using Fourier's law of heat conduction. 3. VDOS (phonon density of states) and overlapping energy: The velocity autocorrelation function (VACF) of the composite material is first calculated, then VDOS is obtained via Fourier transform of the VACF combined with weighting factors. Based on the acquired VDOS, overlapping matching analysis of the VDOS between the two constituent materials is performed to derive the overlapping energy between them. 4. Interaction energy: The interaction energy can be obtained by subtracting the respective energies of the two constituent materials from the total energy of the system. This dataset can be used to analyze the thermal property enhancement between the reinforcing phase and the core material, as well as the interfacial heat transport mechanism between them, thereby providing theoretical guidance for the performance optimization of composite materials. The total size of this dataset is 11 MB.

搜集汇总

背景与挑战

背景概述

该数据集通过分子动力学非平衡法模拟计算，提供了相变材料与导热增强颗粒的热导率、界面热阻等热特性及界面热输运数据。其旨在分析复合材料中增强基与芯材间的热输运机理，为性能优化提供理论指导，数据由北京科技大学能源材料热特性实验室生成。