Size effect of heat conduction mechanism on stearic acid

Hanying ZOU; Yanhui FENG; Lin QIU; Xinxin ZHANG

doi:10.11949/0438-1157.20190587

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Size effect of heat conduction mechanism on stearic acid

Fluid dynamics and transport phenomena | 更新时间：2020-06-24

- Size effect of heat conduction mechanism on stearic acid
- CIESC Journal Vol. 70, Issue S2, Pages: 155-160(2019)
- 作者机构：
  
  北京科技大学能源与环境工程学院，北京 100083
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20190587
  CLC： TK 124
- Received：29 May 2019，
  
  Revised：2019-06-12，
  
  Published：05 September 2019
- 稿件说明：
移动端阅览
邹瀚影, 冯妍卉, 邱琳, 张欣欣. 十八烷酸热传导机制的尺度效应研究[J]. 化工学报, 2019, 70(S2): 155-160

ZOU Hanying, FENG Yanhui, QIU Lin, ZHANG Xinxin. Size effect of heat conduction mechanism on stearic acid[J]. CIESC Journal, 2019, 70(S2): 155-160
邹瀚影, 冯妍卉, 邱琳, 张欣欣. 十八烷酸热传导机制的尺度效应研究[J]. 化工学报, 2019, 70(S2): 155-160 DOI： 10.11949/0438-1157.20190587.

ZOU Hanying, FENG Yanhui, QIU Lin, ZHANG Xinxin. Size effect of heat conduction mechanism on stearic acid[J]. CIESC Journal, 2019, 70(S2): 155-160 DOI： 10.11949/0438-1157.20190587.

摘要

十八烷酸的热导率具有显著的尺寸依赖性，然而只有宏观热输运性质得到充分研究

限制了微尺度特征结构的复合材料热性能的进一步提高。因此，为满足新型复合相变材料的研究需求，十八烷酸的纳米尺度热输运特性亟待解决。基于分子动力学模拟，系统性地研究了块体、纳米线和纳米链三种形态的十八烷酸热导率的演变规律，通过平衡法模拟的热导率分别为0.4546、0.2213和0.0085 W·m

-1

·K

-1

；结合声子态密度和重叠能分析，发现在较低频率声子振动的衰减导致纳米线热导率低于块体，显著降低的声子重叠能严重阻碍纳米链的声子输运导致极低热导率。

Abstract

The thermophysical properties of steaic acid (SA) has a significant size dependence. However

only the macroscopic heat transport properties have been fully studied

which limits the further improvement of the thermal properties of composites phase change materials (PCMs) with microscale structure features

such as nanocapsule

aerogel materials and porous material. Therefore

in order to meet the research needs of materials design of the high-performance composite PCMs

the nanoscale heat transport properties of SA need to be discovered urgently. In this work

based on molecular dynamics simulation

the difference of thermal conductivity and the thermal transport mechanisms of SA in three forms of bulk

nanowire and nanochain were systematically studied. The thermal conductivity of three forms simulated by equilibrium method dynamics was 0.4546

0.2213 and 0.0085 W·m

-1

·K

-1

respectively. And the vibration density of states and overlap energy were used for the further exploration of the heat transport mechanism. The results show that the thermal conductivity of bulk is the largest

followed by the nanowire

and the nanochain has the lowest thermal conductivity. Due to the size effect

which results in the more boundary scattering events

the attenuation of phonon vibration at lower frequencies causes the nanowire thermal conductivity to be lower than that of the bulk. Besides the boundary scattering

the curled SA molecules in the nanochain cause the serious decrease of phono overlap energy between bonding atoms on the end of molecules. The high mismatch level of atoms increases the phonon scattering events happen in the molecule and hinders the heat transport between two molecules

and results in the lowest thermal conductivity in the SA nanochain.

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Keywords

references

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