化工学报2018，Vol.69Issue(6)：2388-2395,8.DOI:10.11949/j.issn.0438-1157.20171376
赤藓糖醇微观固液相变及热传导的分子动力学研究
Molecular dynamics study of solid-liquid phase change and heat conduction of erythritol at microscale
摘要
Abstract
The solid-liquid phase change and heat conduction phenomena of erythritol at the microscale were studied using molecular dynamics (MD) simulation. The GROMOS force field was first utilized to calculate the density of erythritol in both solid and liquid phases. The applicability of this force field was verified by comparing the predicted density with the measured values. The microscale melting process of erythritol was simulated using interface/NPT method. The temperature corresponding to a sudden volume increase of the simulated system was identified as the melting point (~400 K), which is in agreement with the measured value of (392±1) K. Due to lowering of the nucleation free energy barrier by introducing a solid-liquid interface, this method was exhibited to have a better performance in simulating the microscale melting process than the direct heating method on solid erythritol. Moreover, non-equilibrium MD simulation was performed to study the microscale heat conduction between erythritol molecules. The thermal conductivity of liquid erythritol was predicted in the range of 0.33—0.35 W·m?1·K?1, which is consistent with the measured value of (0.33±0.02) W·m?1·K?1on bulk erythritol. The predicted thermal conductivity was found to have a negligible dependence on the size of the simulated system because of the random distribution of erythritol molecules in liquid phase.关键词
赤藓糖醇/分子模拟/相变/界面/NPT法/热传导Key words
erythritol/molecular simulation/phase change/interface/NPT method/heat conduction分类
能源科技引用本文复制引用
冯飙,邵雪峰,朱子钦,范利武..赤藓糖醇微观固液相变及热传导的分子动力学研究[J].化工学报,2018,69(6):2388-2395,8.基金项目
浙江省杰出青年科学基金项目(LR17E060001). supported by the Zhejiang Provincial Natural Science Foundation for Distinguished Young Scholars (LR17E060001). （LR17E060001）
