Influence of mesoporous size and structure on heat transport characteristics of mixed nitrate

Mao Rui; Yang Qi-Rong; Li Zhao-Ying; Yan Chen-Xuan; He Zhuo-Ya

doi:10.7498/aps.71.20212388

Abstract

The effects of mesoporous size and structure on the solidification characteristics of solar salt are simulated by molecular dynamics (MD). The mixed nitrate model with different scales and two structures is established by using Material Studio software, and the model is applied to the Lammps software package for simulation calculation. The changes of freezing point, supercooling, and phase transformation latent heat are summarized. The micro mechanism of solidification characteristics of nano solar salt is analyzed by radial distribution function, potential energy temperature curve and Gibbs free energy theory. The results show that the freezing point of solar salt first increases and then decreases with the increase of nanopore scale. The nanowire structure will also increase the phase transition temperature on the same scale, and the phase transition points of the two eventually tend to be stable with the increase of scale. The supercooling of solar salt decreases with the increase of mesoporous scale, but there is an abnormal increase. Under the two different structures, the solidification enthalpy gradually decreases with the increase of scale, and the phase transition latent heat of nanowire solar salt is 30%–37% higher than that of nanoparticle structure on the same scale.

Keywords:

Authors and contacts

1.
College of Mechanical and Electrical Engineering, Qingdao University, Qingdao 266071, China
2.
State Key Laboratory of Polysaccharide Fiber-forming and Ecological Textile, Qingdao University, Qingdao 266071, China
3.
Qingdao Institute of Bioenergy and Process, Chinese Academy of Sciences, Qingdao 266101, China

Corresponding author: Yang Qi-Rong, luyingyi125@163.com

Funds: Project supported by Start-up Funding for Youth Research Excellence of Qingdao University, China (Grant No. QDPYHT-5-065).

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References

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Cited By

图 1 NaNO₃和KNO₃

Figure 1. NaNO₃ and KNO₃

DownLoad: Full-Size Img PowerPoint

图 2 太阳盐模型　(a) 460; (b) 920; (c) 1380; (d) 1840; (e) 2300; (f) 2760; (g) 460 (纳米线); (h) 920 (纳米线)

Figure 2. Solar salt model: (a) 460; (b) 920; (c) 1380; (d) 1840; (e) 2300; (f) 2760; (g) 460 molecular number (nanowire); (h) 920 molecular number (nanowire).

DownLoad: Full-Size Img PowerPoint

图 3 离子数为2760的太阳盐的均方位移和自扩散系数　(a) 均方位移; (b) 自扩散系数

Figure 3. Mean square displacement and self diffusion coefficient of solar salt with ion number 2760: (a) Mean square displacement; (b) self diffusion coefficient.

DownLoad: Full-Size Img PowerPoint

图 4 太阳盐相变潜热

Figure 4. Latent heat of solar salt phase transition

DownLoad: Full-Size Img PowerPoint

图 5 不同尺度下K⁺-Na⁺径向分布函数　(a) 460; (b) 1380; (c) 1840; (d) 2300

Figure 5. Radial distribution function of K⁺-Na⁺ at different temperatures: (a) 460; (b) 1380; (c) 1840; (d) 2300

DownLoad: Full-Size Img PowerPoint

图 6 460分子数下不同冷却速率K⁺-Na⁺径向分布函数　(a) 0.1 K/ps; (b) 0.5 K/ps

Figure 6. Radial distribution function of K⁺-Na⁺ at different cooling rates at 460 molecular numbers: (a) 0.1 K/ps; (b) 0.5 K/ps

DownLoad: Full-Size Img PowerPoint

图 7 1380分子数下不同冷却速率K⁺-Na⁺径向分布函数　(a) 0.1 K/ps; (b) 0.5 K/ps

Figure 7. Radial distribution function of K⁺-Na⁺ at different cooling rates at 1380 molecular numbers: (a) 0.1 K/ps; (b) 0.5 K/ps

DownLoad: Full-Size Img PowerPoint

图 8 不同尺度下纳米线太阳盐K⁺-Na⁺径向分布函数　(a) 460; (b) 920

Figure 8. Radial distribution function of nanowire solar salt at different scales of K⁺-Na⁺: (a) 460; (b) 920

DownLoad: Full-Size Img PowerPoint

图 9 太阳盐降温曲线　(a) $-H/(R_{\rm g}T^2)$曲线; (b) 吉布斯自由能随温度变化曲线

Figure 9. Cooling curve of solar salt: (a) $ -H/(R_{\rm g}T^2) $ curve; (b) Gibbs free energy versus temperature

DownLoad: Full-Size Img PowerPoint

图 10 势能-温度曲线　(a) 460分子数升降温曲线; (b) 不同尺度纳米粒子降温曲线; (c) 不同尺度纳米线降温曲线; (d) 不同结构降温曲线

Figure 10. Potential energy-temperature curve: (a) 460 molecular number rise and drop temperature curve; (b) cooling curves of nanoparticles with different scales; (c) cooling curves of nanowires with different scales; (d) cooling curves of different structures

DownLoad: Full-Size Img PowerPoint

表 1 太阳盐(w (NaNO₃)∶w (KNO₃) = 6∶4)中NaNO₃和KNO₃的离子数^[22]

Table 1. Ion numbers of NaNO₃ and KNO₃ in solar salts (w (NaNO₃) : w (KNO₃) = 6∶4)^[22]

离子数种类尺度/nm
Na⁺ K⁺ N^– O^2–

460 60 32 92 276 5
920 120 64 184 552 6—7
1380 180 96 276 828 7—8
1840 240 128 368 1104 8
2300 300 160 460 1380 9—10
2760 360 192 552 1656 10

DownLoad: CSV

表 2 太阳盐复合材料势函数参数^[24,25]

Table 2. Potential parameters of solor salt composites^[24,25].

Atom Q/e E/(10^–3 eV) σ/Å

Na 1.00 6.6373000 2.407
K 1.00 4.336000 3.188
N 0.95 4.017509 3.431
O –0.65 3.469129 3.285

DownLoad: CSV

表 3 模拟参数

Table 3. Simulation parameters.

原子数 460, 920, 1380, 1840, 2300, 2760

时间步长/fs 1
压强/(10⁵ Pa) 1
系综 NPT
冷却速率/(K·ps^–1) 0.1, 0.5

DownLoad: CSV

表 4 不同尺度下的太阳盐的相变温度

Table 4. Phase transition temperature of solar salts at different scales.

离子数
460 920 1380 1840 2300 2760 5520 11040

熔点/K 493 493 503 518 508 492 493 492
凝固点/K 463 483 473 503 490 483 478 476
过冷度/K 30 10 30 15 12 9 15 16

DownLoad: CSV

表 5 纳米线结构太阳盐的相变温度

Table 5. Phase transition temperature of nanostructured solar salts

离子数
460 920

熔点/K 528 548
凝固点/K 518 543
过冷度/K 10 5

DownLoad: CSV

表 6 不同尺度下的太阳盐的相变潜热

Table 6. Phase transition latent heat of solar salts at different scales.

离子数
460 920 1380 1840 2300 2760

相变潜热
/(kJ·kg^–1) 108.75 109.39 110.12 112.25 114.69 117.57

DownLoad: CSV

表 7 纳米线结构太阳盐的相变潜热

Table 7. Phase transition latent heat of nanostructured solar salts.

离子数
460 920

相变潜热/(kJ·kg^–1) 141.39 150.64

DownLoad: CSV

[1]	Jiang Z, Leng G, Ye F, Ge Z, Liu C, Wang L 2015 Energy Convers. Manage. 106 165 Google Scholar
[2]	Alehosseini E, Jafari S. M. 2019 Trends Food Sci. Tech. 91 116 Google Scholar
[3]	Umair M M, Zhang Y, Zhang S, Tang B 2019 Applied Energy 235 846 Google Scholar
[4]	Chen X, Gao H, Yang M, Xing L, Dong W, Li A 2019 Energy Storage Mater. 18 349 Google Scholar
[5]	冯妍卉, 冯黛丽, 张欣欣 2019 介孔复合材料的相变及热输运特性 (北京: 科学出版社) 第110—113页 Feng Y H, Feng D L, Zhang X X 2019 Phase Transition and Heat Transport Properties of Mesoporous Composites (Beijing: Science Press) pp110–113 (in Chinese)
[6]	Chen X, Tang Z, Chang Y, Gao H, Lv J 2020 iScience 23 101606 Google Scholar
[7]	Qian T T, Li J H, Xin M, Fan B 2018 ACS Sustain. Chem. Eng. 6 897 Google Scholar
[8]	Xiao, C, Hg A, Lx A, Wd A, Al A, Pc B 2019 Energy Storage Mater. 18 280 Google Scholar
[9]	Huang, X, Liu Z, Xia W, Zou R, Han R P S 2014 J. Mater. Chem. A 3 1935 Google Scholar
[10]	袁思伟, 冯妍卉, 王鑫, 张欣欣 2014 物理学报 63 014402 Google Scholar Yuan S W, Feng Y H, Wang X, Zhang X X 2014 Acta Phys. Sin. 63 014402 Google Scholar
[11]	Feng D, Feng Y, Qiu L, Li P, Zang Y, Zou H 2019 Renew. Sust. Energ. Rev. 109 578 Google Scholar
[12]	Lewis L J, Jensen P, Barrat J L 1997 Mrs Proceedings 56.4 2248-2257 Google Scholar
[13]	毋志民, 王新强 2006 原子与分子物理学报 23 167 Google Scholar Wu Z M, Wang X Q 2006 Journal of Atomic and Molecular Physics 23 167 Google Scholar
[14]	Alavi S, Thompson D L 2006 J. Phys. Chem. A 110 1518 Google Scholar
[15]	Kang J W, Hwang H J 2003 Comp. Mater. Sci. 27 305 Google Scholar
[16]	Wen Y H, Zhu Z Z, Zhu R, Shao G F 2005 Physica E: Low-Dimensional Systems and Nanostructures 25 47
[17]	Goitandia A M, Beobide G, Aranzabe E, Aranzabe A 2015 Sol. Energ. Mat. Sol. C. 134 318 Google Scholar
[18]	Nakano K, Masuda Y, Daiguji H 2015 J. Phys. Chem. C 119 4769 Google Scholar
[19]	Zou T, X Liang, Wang S, Gao X, Fang, Y 2020 Micropor. Mesopor. Mater. 305 110403 Google Scholar
[20]	Zhang P, Xiao X, Ma Z W 2016 Appl. Energy 165 472 Google Scholar
[21]	赵亚溥 2012 表面与界面物理力学 (北京: 科学出版社) 第212—220页 Zhao Y P 2012 Physical Mechanics of Surfaces and Interfaces (Beijing: Science Press) pp212–220 (in Chinese)
[22]	何卓亚, 杨启容, 李昭莹, 毛蕊, 王力伟, 闫晨宣 2022 物理学报 71 030503 Google Scholar He Z Y, Yang Q R, Li Z Y, Mao R, Wang L W, Yan C X 2022 Acta Phys. Sin. 71 030503 Google Scholar
[23]	Anagnostopoulos A, Alexiadis A, Ding Y 2019 Sol. Energ. Mater. Sol. C 200 109897
[24]	Hu G J, Cao B Y 2013 J. Appl. Phys. 114 96 Google Scholar
[25]	吴晨光, 李蓓 2022 复合材料学报 32 1 Google Scholar
[26]	Karasawa N, Goddard WA 1992 Macromolecules 25 7268 Google Scholar
[27]	Pan G, Ding J, Wang W L 2016 Int. J. Heat Mass Tran. 103 417 Google Scholar
[28]	Sheppard D, Terrell R, Henkelman G 2008 J. Chem. Phys. 128 385 Google Scholar
[29]	Zhang C, Chen Y, Yang L, Shi M 2011 Int. J. Heat Mass Transfer 54 4770 Google Scholar
[30]	Li P T, Yang Y Q, Zhang W, Luo X, Jin N, Liu G 2016 RSC Advances 6 54763 Google Scholar
[31]	李昌, 侯兆阳, 牛媛, 高全华, 王真, 王晋国, 邹鹏飞 2022 物理学报 71 016101 Google Scholar Li C, Hou Z Y, Niu Y, Gao Q H, Wang Z, Wang J G, Zou P F 2022 Acta Phys. Sin 71 016101 Google Scholar
[32]	Nicole P, Thomas B, Claudia M, Markus E, Antje W 2015 Beilstein J. Nanotech. 6 1487 Google Scholar
[33]	Danneman D M, Johansen J B, Furbo S 2016 Sol. Energ. Mater. Sol. C. 145 287 Google Scholar
[34]	Kibria M A, Anisur M R, Mahfuz M H, Saidur R, Metselaar I 2015 Energy Convers. Manage. 95 69 Google Scholar
[35]	Al-Shannaq R, Kurdi J, Al-Muhtaseb S, Dickinson M, Farid M 2015 Energy 87 654
[36]	Song Z, Deng Y, Li J, Nian H 2018 Mater. Res. Bull. 102 203 Google Scholar
[37]	Cao F, Bao Y 2014 Appl. Energy 113 1512 Google Scholar
[38]	Fang G, Hui L, Fan Y, Xu L, Wu S 2009 Chem. Eng. J. 153 217 Google Scholar
[39]	Wei L L, Kenichi, Ohsasa 2010 ISIJ Int. 50 1265 Google Scholar
[40]	Sun J, Simon S L 2007 Thermochim. Acta 463 32 Google Scholar
[41]	Wang W, Zhong Y, Li D, Wang P, Cai Y, Duan Z 2015 J. Electr. Mater. 44 4920 Google Scholar
[42]	Saranprabhu M K, Rajan K S 2019 Renew. Energy 141 451 Google Scholar
[43]	Pan K, Li Y, Zhao Q, Zhang S 2018 JOM 71 737 Google Scholar
[44]	Li Y 2018 Ph. D. Dissertation (Zhengzhou: Zhengzhou University) (in Chinese) [李扬 2018 博士学位论文 (郑州: 郑州大学)]
[45]	Eryürek M, Güven 2007 Physica A:Stat. Mech. Appl. 377 514 Google Scholar

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