{"title":"洞察 CaCl2-NaCl-KCl 熔盐:揭示结构和特性的机器学习方法","authors":"","doi":"10.1016/j.est.2024.114156","DOIUrl":null,"url":null,"abstract":"<div><div>The CaCl<sub>2</sub>-NaCl-KCl molten salt exhibits unique advantages in cost, performance, and environmental impact, making it an exceptionally attractive option for Concentrated Solar Power (CSP) systems. This study focuses on investigating the microstructure and physicochemical properties of CaCl<sub>2</sub>-NaCl-KCl molten salt at varying CaCl<sub>2</sub> concentrations using the machine learning (ML) potential. The strength of chloride ions and cation interactions is Ca<sup>2+</sup> > Na<sup>+</sup> > K<sup>+</sup>. The geometries of the first coordination shells surrounding Ca<sup>2+</sup>, Na<sup>+</sup>, and K<sup>+</sup> ions with Cl<sup>−</sup> are all distorted octahedral structures, and this distortion is more severe with increasing CaCl<sub>2</sub> content. As more CaCl<sub>2</sub> is present in the system, the structure becomes more compact due to the transition from a low coordination structure to high coordination structure. In addition, the simulated density, self-diffusion coefficient, shear viscosity and electrical conductivity were obtained under different CaCl<sub>2</sub> molar fraction. The exploration of diverse composition in CaCl<sub>2</sub>-NaCl-KCl molten salt holds the potential to advance the design and execution of CSP systems, fostering enhanced efficiency, cost-effectiveness, and environmental sustainability. Furthermore, it can contribute to the scientific understanding of CaCl<sub>2</sub>-NaCl-KCl molten salt as a heat transfer and energy storage medium.</div></div>","PeriodicalId":15942,"journal":{"name":"Journal of energy storage","volume":null,"pages":null},"PeriodicalIF":8.9000,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Insights into CaCl2-NaCl-KCl molten salt: A machine learning approach to unraveling structure and properties\",\"authors\":\"\",\"doi\":\"10.1016/j.est.2024.114156\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The CaCl<sub>2</sub>-NaCl-KCl molten salt exhibits unique advantages in cost, performance, and environmental impact, making it an exceptionally attractive option for Concentrated Solar Power (CSP) systems. This study focuses on investigating the microstructure and physicochemical properties of CaCl<sub>2</sub>-NaCl-KCl molten salt at varying CaCl<sub>2</sub> concentrations using the machine learning (ML) potential. The strength of chloride ions and cation interactions is Ca<sup>2+</sup> > Na<sup>+</sup> > K<sup>+</sup>. The geometries of the first coordination shells surrounding Ca<sup>2+</sup>, Na<sup>+</sup>, and K<sup>+</sup> ions with Cl<sup>−</sup> are all distorted octahedral structures, and this distortion is more severe with increasing CaCl<sub>2</sub> content. As more CaCl<sub>2</sub> is present in the system, the structure becomes more compact due to the transition from a low coordination structure to high coordination structure. In addition, the simulated density, self-diffusion coefficient, shear viscosity and electrical conductivity were obtained under different CaCl<sub>2</sub> molar fraction. The exploration of diverse composition in CaCl<sub>2</sub>-NaCl-KCl molten salt holds the potential to advance the design and execution of CSP systems, fostering enhanced efficiency, cost-effectiveness, and environmental sustainability. Furthermore, it can contribute to the scientific understanding of CaCl<sub>2</sub>-NaCl-KCl molten salt as a heat transfer and energy storage medium.</div></div>\",\"PeriodicalId\":15942,\"journal\":{\"name\":\"Journal of energy storage\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":8.9000,\"publicationDate\":\"2024-10-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of energy storage\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2352152X24037423\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ENERGY & FUELS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of energy storage","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2352152X24037423","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
Insights into CaCl2-NaCl-KCl molten salt: A machine learning approach to unraveling structure and properties
The CaCl2-NaCl-KCl molten salt exhibits unique advantages in cost, performance, and environmental impact, making it an exceptionally attractive option for Concentrated Solar Power (CSP) systems. This study focuses on investigating the microstructure and physicochemical properties of CaCl2-NaCl-KCl molten salt at varying CaCl2 concentrations using the machine learning (ML) potential. The strength of chloride ions and cation interactions is Ca2+ > Na+ > K+. The geometries of the first coordination shells surrounding Ca2+, Na+, and K+ ions with Cl− are all distorted octahedral structures, and this distortion is more severe with increasing CaCl2 content. As more CaCl2 is present in the system, the structure becomes more compact due to the transition from a low coordination structure to high coordination structure. In addition, the simulated density, self-diffusion coefficient, shear viscosity and electrical conductivity were obtained under different CaCl2 molar fraction. The exploration of diverse composition in CaCl2-NaCl-KCl molten salt holds the potential to advance the design and execution of CSP systems, fostering enhanced efficiency, cost-effectiveness, and environmental sustainability. Furthermore, it can contribute to the scientific understanding of CaCl2-NaCl-KCl molten salt as a heat transfer and energy storage medium.
期刊介绍:
Journal of energy storage focusses on all aspects of energy storage, in particular systems integration, electric grid integration, modelling and analysis, novel energy storage technologies, sizing and management strategies, business models for operation of storage systems and energy storage developments worldwide.