IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v284y2023ics0360544223026713.html
   My bibliography  Save this article

Molecular dynamics simulation on thermophysical properties and local structure of ternary chloride salt for thermal energy storage and transfer system

Author

Listed:
  • Tian, Heqing
  • Kou, Zhaoyang
  • Pang, Xinchang
  • Yu, Yinsheng

Abstract

Ternary chloride salt (NaCl–KCl–MgCl2) is considered as a potential high temperature thermal storage material owing to its low melting point, excellent thermal properties and low cost. However, the thermophysical properties of ternary chloride salts are difficult to measure under high-temperature conditions. In this study, the microscopic model of ternary chloride salt is constructed by Materials Studio software. The ratio of Na ions, K ions, Mg ions and Cl ions in the simulation system is determined according to the molar ratio of NaCl–KCl–MgCl2 eutectic ternary chloride salt. The total number of ions is identified based on computational resources and the accuracy of simulation results, and the number of the four ions in the system is finally determined. LAMMPS software is used to simulate the microstructure and calculate the thermal properties. Simulation results indicate that as the temperature increases, the distance between cluster ions increases, while the coordination number decreases, resulting in the ion association weakens. Simulation results of thermophysical properties are in good agreement with the experimental measurements. The decrease in density and viscosity is attributed to the weakening of ion association with increasing temperature. All the results are expected to provide reliable guidance for the design and preparation of next-generation concentrating solar thermal energy storage materials.

Suggested Citation

  • Tian, Heqing & Kou, Zhaoyang & Pang, Xinchang & Yu, Yinsheng, 2023. "Molecular dynamics simulation on thermophysical properties and local structure of ternary chloride salt for thermal energy storage and transfer system," Energy, Elsevier, vol. 284(C).
  • Handle: RePEc:eee:energy:v:284:y:2023:i:c:s0360544223026713
    DOI: 10.1016/j.energy.2023.129277
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0360544223026713
    Download Restriction: Full text for ScienceDirect subscribers only

    File URL: https://libkey.io/10.1016/j.energy.2023.129277?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    1. Ruan, Zhao-Hui & Gao, Peng & Yuan, Yuan & Tan, He-Ping, 2022. "Theoretical estimation of temperature-dependent radiation properties of molten solar salt using molecular dynamics and first principles," Energy, Elsevier, vol. 246(C).
    2. Ding, Jing & Pan, Gechuanqi & Du, Lichan & Lu, Jianfeng & Wang, Weilong & Wei, Xiaolan & Li, Jiang, 2018. "Molecular dynamics simulations of the local structures and transport properties of Na2CO3 and K2CO3," Applied Energy, Elsevier, vol. 227(C), pages 555-563.
    3. Noh, Seunghyo & Kang, Joonhee & Kwak, Dohyun & Fischer, Peter & Han, Byungchan, 2014. "First principles thermodynamic studies for recycling spent nuclear fuels using electrorefining with a molten salt electrolyte," Energy, Elsevier, vol. 68(C), pages 751-755.
    4. Pan, Gechuanqi & Wei, Xiaolan & Yu, Chao & Lu, Yutong & Li, Jiang & Ding, Jing & Wang, Weilong & Yan, Jinyue, 2020. "Thermal performance of a binary carbonate molten eutectic salt for high-temperature energy storage applications," Applied Energy, Elsevier, vol. 262(C).
    5. Yu, Qiang & Zhang, Cancan & Lu, Yuanwei & Kong, Qinglong & Wei, Haijiao & Yang, Yanchun & Gao, Qi & Wu, Yuting & Sciacovelli, Adriano, 2021. "Comprehensive performance of composite phase change materials based on eutectic chloride with SiO2 nanoparticles and expanded graphite for thermal energy storage system," Renewable Energy, Elsevier, vol. 172(C), pages 1120-1132.
    6. Gude, Veera Gnaneswar, 2015. "Energy storage for desalination processes powered by renewable energy and waste heat sources," Applied Energy, Elsevier, vol. 137(C), pages 877-898.
    7. Kosman, Wojciech & Rusin, Andrzej & Reichel, Piotr, 2023. "Application of an energy storage system with molten salt to a steam turbine cycle to decrease the minimal acceptable load," Energy, Elsevier, vol. 266(C).
    8. Han, Dongmei & Guene Lougou, Bachirou & Xu, Yantao & Shuai, Yong & Huang, Xing, 2020. "Thermal properties characterization of chloride salts/nanoparticles composite phase change material for high-temperature thermal energy storage," Applied Energy, Elsevier, vol. 264(C).
    9. Ding, Jing & Du, Lichan & Pan, Gechuanqi & Lu, Jianfeng & Wei, Xiaolan & Li, Jiang & Wang, Weilong & Yan, Jinyue, 2018. "Molecular dynamics simulations of the local structures and thermodynamic properties on molten alkali carbonate K2CO3," Applied Energy, Elsevier, vol. 220(C), pages 536-544.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Ruan, Zhao-Hui & Gao, Peng & Yuan, Yuan & Tan, He-Ping, 2022. "Theoretical estimation of temperature-dependent radiation properties of molten solar salt using molecular dynamics and first principles," Energy, Elsevier, vol. 246(C).
    2. Chen, Cheng & Volpe, Roberto & Jiang, Xi, 2021. "A molecular investigation on lignin thermochemical conversion and carbonaceous organics deposition induced catalyst deactivation," Applied Energy, Elsevier, vol. 302(C).
    3. Nie, Xianhua & Du, Zhenyu & Zhao, Li & Deng, Shuai & Zhang, Yue, 2019. "Molecular dynamics study on transport properties of supercritical working fluids: Literature review and case study," Applied Energy, Elsevier, vol. 250(C), pages 63-80.
    4. Haiming Long & Yunkun Lu & Liang Chang & Haifeng Zhang & Jingcen Zhang & Gaoqun Zhang & Junjie Hao, 2022. "Molecular Dynamics Simulation of Thermophysical Properties and the Microstructure of Na 2 CO 3 Heat Storage Materials," Energies, MDPI, vol. 15(19), pages 1-13, September.
    5. José Pereira & Ana Moita & António Moreira, 2023. "An Overview of the Molten Salt Nanofluids as Thermal Energy Storage Media," Energies, MDPI, vol. 16(4), pages 1-51, February.
    6. Liu, Yilin & Cui, Xin & Yan, Weichao & Wang, Jiawei & Su, Jincai & Jin, Liwen, 2022. "A molecular level based parametric study of transport behavior in different polymer composite membranes for water vapor separation," Applied Energy, Elsevier, vol. 326(C).
    7. Kassianne Tofani & Saeed Tiari, 2021. "Nano-Enhanced Phase Change Materials in Latent Heat Thermal Energy Storage Systems: A Review," Energies, MDPI, vol. 14(13), pages 1-34, June.
    8. Muhammad Saqib & Rafal Andrzejczyk, 2023. "A review of phase change materials and heat enhancement methodologies," Wiley Interdisciplinary Reviews: Energy and Environment, Wiley Blackwell, vol. 12(3), May.
    9. Luo, Qingyang & Liu, Xianglei & Xu, Qiao & Tian, Yang & Yao, Haichen & Wang, Jianguo & Lv, Shushan & Dang, Chunzhuo & Xuan, Yimin, 2023. "Ceramic nanoparticles enhancement of latent heat thermal energy storage properties for LiNO3/NaCl: Evaluation from material to system level," Applied Energy, Elsevier, vol. 331(C).
    10. Pan, Gechuanqi & Wei, Xiaolan & Yu, Chao & Lu, Yutong & Li, Jiang & Ding, Jing & Wang, Weilong & Yan, Jinyue, 2020. "Thermal performance of a binary carbonate molten eutectic salt for high-temperature energy storage applications," Applied Energy, Elsevier, vol. 262(C).
    11. Luo, Qingyang & Liu, Xianglei & Wang, Haolei & Xu, Qiao & Tian, Yang & Liang, Ting & Liu, Qibin & Liu, Zhan & Yang, Xiaohu & Xuan, Yimin & Li, Yongliang & Ding, Yulong, 2022. "Synergetic enhancement of heat storage density and heat transport ability of phase change materials inlaid in 3D hierarchical ceramics," Applied Energy, Elsevier, vol. 306(PA).
    12. Jingyu Zhong & Jing Ding & Jianfeng Lu & Xiaolan Wei & Weilong Wang, 2022. "Thermal Stability Calculation and Experimental Investigation of Common Binary Chloride Molten Salts Applied in Concentrating Solar Power Plants," Energies, MDPI, vol. 15(7), pages 1-31, March.
    13. Wu, Chunlei & Wang, Qing & Wang, Xinmin & Sun, Shipeng & Bai, Jingru & Cui, Da & Pan, Shuo & Sheng, Hongyu, 2024. "Effect of Al2O3 nanoparticle dispersion on the thermal properties of a eutectic salt for solar power applications: Experimental and molecular simulation studies," Energy, Elsevier, vol. 288(C).
    14. Hou, Yicheng & Qiu, Jun & Wang, Wei & He, Xibo & Ayyub, Mubashar & Shuai, Yong, 2022. "Preparation and performance improvement of chlorides/MgO ceramics shape-stabilized phase change materials with expanded graphite for thermal energy storage system," Applied Energy, Elsevier, vol. 316(C).
    15. Kim, Jungbin & Park, Kiho & Yang, Dae Ryook & Hong, Seungkwan, 2019. "A comprehensive review of energy consumption of seawater reverse osmosis desalination plants," Applied Energy, Elsevier, vol. 254(C).
    16. Zhao, Tingting & Jiang, Weitao & Niu, Dong & Liu, Hongzhong & Chen, Bangdao & Shi, Yongsheng & Yin, Lei & Lu, Bingheng, 2017. "Flexible pyroelectric device for scavenging thermal energy from chemical process and as self-powered temperature monitor," Applied Energy, Elsevier, vol. 195(C), pages 754-760.
    17. Marina Moreira & Ivan Felipe Silva Santos & Lilian Ferreira Freitas & Flávio Ferreira Freitas & Regina Mambeli Barros & Geraldo Lúcio Tiago Filho, 2022. "Energy and economic analysis for a desalination plant powered by municipal solid waste incineration and natural gas in Brazil," Environment, Development and Sustainability: A Multidisciplinary Approach to the Theory and Practice of Sustainable Development, Springer, vol. 24(2), pages 1799-1826, February.
    18. Mito, Mohamed T. & Ma, Xianghong & Albuflasa, Hanan & Davies, Philip A., 2019. "Reverse osmosis (RO) membrane desalination driven by wind and solar photovoltaic (PV) energy: State of the art and challenges for large-scale implementation," Renewable and Sustainable Energy Reviews, Elsevier, vol. 112(C), pages 669-685.
    19. Wang, Qiushi & Liang, Shen & Zhu, Ziye & Wu, Gang & Su, Yuehong & Zheng, Hongfei, 2019. "Performance of seawater-filling type planting system based on solar distillation process: Numerical and experimental investigation," Applied Energy, Elsevier, vol. 250(C), pages 1225-1234.
    20. Dabwan, Yousef N. & Gang, Pei & Li, Jing & Gao, Guangtao & Feng, Junsheng, 2018. "Development and assessment of integrating parabolic trough collectors with gas turbine trigeneration system for producing electricity, chilled water, and freshwater," Energy, Elsevier, vol. 162(C), pages 364-379.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:energy:v:284:y:2023:i:c:s0360544223026713. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/energy .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.