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Molecular dynamics simulations of the local structures and transport properties of Na2CO3 and K2CO3

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  • Ding, Jing
  • Pan, Gechuanqi
  • Du, Lichan
  • Lu, Jianfeng
  • Wang, Weilong
  • Wei, Xiaolan
  • Li, Jiang

Abstract

Molten alkali carbonates has been researched as one of the most promising thermal energy storage (TES) materials in Concentrating Solar Power (CSP) and received extensive attentions. Some attractive properties must be determined accurately, such as thermal conductivity, and viscosity. over a wide temperature range. However, these significant thermal and transport properties are difficult to be obtained for experiments on account of high-temperature extreme conditions. Molecular dynamics (MD) is an alternative way to predict these properties for molten salts. Systematic results including density, thermal conductivity and shear viscosity as a function of temperature from molecular dynamics simulations of molten alkali carbonates are presented in detail in this paper. Both reverse nonequilibrium molecular dynamics (RNEMD) and nonequilibrium molecular dynamics (NEMD) methods are tried for thermal conductivity and viscosity, and then the results are compared to experimental values. The temperature dependence are investigated and analyzed by correlating transport properties with local structures. The results show that the Tosi-Fumi potential predicts negative temperature dependences for both viscosity and thermal conductivity of the alkali carbonates. The simulation results are in good agreement with the experimental data available in the literature.

Suggested Citation

  • 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.
    • Handle: RePEc:eee:appene:v:227:y:2018:i:c:p:555-563
    DOI: 10.1016/j.apenergy.2017.07.019
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    References listed on IDEAS

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    1. Hao, Wenbin & He, Xiaojin & Mi, Yongli, 2014. "Achieving high performance in intermediate temperature direct carbon fuel cells with renewable carbon as a fuel source," Applied Energy, Elsevier, vol. 135(C), pages 174-181.
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    1. 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.
    2. 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.
    3. 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).
    4. 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).
    5. 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.
    6. 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).
    7. 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).
    8. 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).
    9. 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).
    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. Ni, Haiou & Wu, Jie & Sun, Ze & Lu, Guimin & Yu, Jianguo, 2019. "Molecular simulation of the structure and physical properties of alkali nitrate salts for thermal energy storage," Renewable Energy, Elsevier, vol. 136(C), pages 955-967.

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