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NaCl–CaCl 2 molten salt is considered as a promising high-temperature heat transfer and storage fluid for advanced nuclear power plants and concentrating solar power plants in the field of renewable energy utilization. However, the comprehensive physical properties and their microscopic mechanisms for the molten NaCl–CaCl 2 are failed to be measured accurately due to the extremely measuring condition. In this work, the ab-initio molecular dynamics simulation is used to investigate its microstructures and thermophysical properties for entire operating temperatures. It reveals that ion clusters are formed in terms of three for face-sharing, two for edge-sharing, and one for corner-sharing Cl− ions between the coordination shells of two neighboring cations. The coordination numbers of Na+-Cl- and Ca2+-Cl- ion pairs decrease from 5.88 to 6.46 at 783 K to 5.33 and 6.02 at 1173 K respectively. Meanwhile, the reliable and meaningful values of densities, ion self-diffusion coefficients, viscosities, and thermal conductivities were evaluated from 783 to 1173 K. It suggests that the distances and interactions between ions pairs determine thermodynamic properties directly. The ab-initio molecular dynamics simulation is proved to be an effective way to obtain the essential data for the designs of heat transfer and thermal energy storage systems in practical applications. • Ab-initio molecular dynamics simulations are applied for NaCl–CaCl 2. • Approach-to-equilibrium molecular dynamics method is used for thermal conductivity. • The correlation between microstructures and thermophysical properties are studied. • The distances and interactions between ion pairs determine its properties. [ABSTRACT FROM AUTHOR]

Abstract: The use of microencapsulated phase change materials (MPCMs) is one of the most efficient ways of storing thermal energy. When the microencapsulated phase change material (MPCM) is dispersed into the carrier fluid, microencapsulated phase change slurry (MPCS) is prepared. Due to the relatively large surface area to volume MPCM and its large apparent specific heat during the phase change period, better heat transfer performance can be achieved. Therefore, MPCS can be used as both the energy storage and heat transfer media. This paper studies the thermal and rheological properties of a series of prepared MPCS. In the experiment: MPCS fabricated by dispersing MPCM into water with an appropriate amount of surfactant. The mass ratio of MPCM to water and surfactant was 10:90:1, 25:75:1, 35:65:1 in prepared MPCS samples, respectively. Then the thermal conductivity and specific heat of MPCS were measured by the Hot Disk. The melting/crystallizing temperature and fusion heat/crystallization heat of the phase change materials were obtained from a DSC (differential scanning calorimetry) during the heating/cooling process. Physical properties, such as viscosity, diameter and its size distribution of MPCS were investigated by a rheometer and a particle characterization system. Meanwhile, the chemical structure of the sample was analyzed using Fourier Transformed Infrared spectroscopy (FTIR). The results showed that the thermal conductivity and the specific heat of MPCS decreased with particle concentration for the temperatures below the melting point. Overall, the MPCS can be considered as Newtonian fluid within the test region (shear rate >200 s−1 and mass fraction <0.35). The viscosity is higher for bigger particle slurries. The findings of the work lead to the conclusion that the present work suggested that MPCMs can be used in “passive” applications or in combination with active cooling systems; and it also provided a new understanding for fabricating microencapsulated phase change slurry, it is for sure that to have a better potential for energy storage. Accordingly, it has demonstrated that the MPCS fabricated in the current research are suitable for potential application as heat transfer media in the thermal energy storage. [Copyright &y& Elsevier]