Molecular dynamics simulations of nano-encapsulated and nanoparticle-enhanced thermal energy storage phase change materials
Molecular dynamics simulations of nano-encapsulated and nanoparticle-enhanced thermal energy storage phase change materials
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纳米封装和纳米颗粒增强储热相变材料的分子动力学模拟
DOI：
10.1016/j.ijheatmasstransfer.2013.07.065
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发表时间：
2013-11
影响因子：
5.2
通讯作者：
Peng, Feifei
中科院分区：
文献类型：
--
作者：
Rao, Zhonghao;Wang, Shuangfeng;Peng, Feifei
近年来，纳米胶囊化和纳米颗粒增强型相变储能材料（PCM）作为一种新型的储能材料受到了人们的广泛关注。为了从分子和原子尺度上了解纳米包覆和纳米颗粒增强相变材料的传热传质机理，本文采用分子动力学（MD）方法进行了模拟研究。以正十八烷为芯材，SiO2为壳材，制备了不同壳层厚度的纳米胶囊相变材料。纳米颗粒增强的PCM是通过将Al纳米颗粒混合到十九烷中来配制的。然后，以正十九烷、正二十烷、正二十一烷和正二十二烷作为未包封的PCM体系，建立纯PCM模型进行比较。结果表明，在纳米包覆相变材料体系中，过厚的壳层会限制核材料分子链的扭转和伸展。随着纳米粒子粒径的增大，纳米粒子增强相变材料的迁移率降低。过厚和过薄的外壳都不利于封装的PCM。合适的纳米颗粒尺寸对纳米颗粒增强相变材料的传热性能有着重要的影响。本文提出的分子动力学模拟方法可为相变储能材料的设计和性能优化提供参考。
The nano-encapsulated and nanoparticle-enhanced phase change materials (PCM) which can be used for thermal energy storage have attracted much attention in recent years. To understand the heat and mass transfer mechanisms of the nano-encapsulated and nanoparticle-enhanced PCM on the molecular and atomic scale, the molecular dynamics (MD) simulations were performed in the present paper. The nano-encapsulated PCM with different shell thicknesses were fabricated by usingn-octadecane as core material and SiO2as shell material. The nanoparticle-enhanced PCM were formulated by mixing Al nanoparticles inton-nonadecane. Then-nonadecane,n-eicosane,n-heneicosane andn-docosane were used to build the pure PCM models as unencapsulated PCM systems for comparison. The results showed that the torsion and extension of the core material molecule chains could be restricted by excessive thick shell in the nano-encapsulated PCM systems. The mobility of the nanoparticle-enhanced PCM decreased with the increase of the diameter of added nanoparticles. Both excessive thick and thin shells were disadvantageous for encapsulated PCM. And the appropriate size of particle was very important for heat transfer enhancement of the nanoparticle-enhanced PCM. The MD simulations proposed herein can be helpful for the material design and performance optimization of thermal energy storage and transport PCM.
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影响因子：
32.5
作者：
Bai, Dongsheng;Zhang, Xianren;Wang, Wenchuan
通讯作者：
Wang, Wenchuan
影响因子：
15.9
作者：
Changying Zhao;Guanhua Zhang
通讯作者：
Changying Zhao;Guanhua Zhang
影响因子：
10.9
作者：
Yajuan Zhong;Sizhong Li;Xing Wei;Zhanjun Liu;Q. Guo;Jingli Shi;Lang Liu
通讯作者：
Yajuan Zhong;Sizhong Li;Xing Wei;Zhanjun Liu;Q. Guo;Jingli Shi;Lang Liu
DOI：
10.1119/1.11184
发表时间：
1998-06
期刊：
--
影响因子：
--
作者：
J. Hansen;I. R. Mcdonald;D. Henderson
通讯作者：
J. Hansen;I. R. Mcdonald;D. Henderson
影响因子：
10.9
作者：
Xia, L.;Zhang, P.;Wang, R. Z.
通讯作者：
Wang, R. Z.