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10 results on '"Zhang, Jingcen"'

8. Molecular Dynamics Simulation of Thermophysical Properties and the Microstructure of Na 2 CO 3 Heat Storage Materials.

Author

Long, Haiming, Lu, Yunkun, Chang, Liang, Zhang, Haifeng, Zhang, Jingcen, Zhang, Gaoqun, and Hao, Junjie

Subjects
HEAT storage, GEOLOGICAL carbon sequestration, MOLECULAR dynamics, THERMOPHYSICAL properties, PHASE transitions, CARBON dioxide
Abstract

In recent years, heat storage technology has attracted wide attention in the fields of renewable energy storage for its relatively high melting point, high heat storage capacity and economy, Na2CO3 and eutectic salt mixtures containing Na2CO3 are promising candidates in the field of solar energy storage. In this paper, a molecular dynamics (MD) simulation of Na2CO3 was conducted with the Born–Mayer potential function. The simulated solid–liquid phase change temperature is 1200 K, and the error is 5.4%. The heat capacity at constant pressure (Cp) is higher in liquid than in solid, the average Cp of solid is 1.45 J/g and that of liquid is 1.79 J/g, and the minimum error is 2.8%. The simulation results revealed the change rules of density and thermal expansion coefficient of Na2CO3 in the process of heating up, and these changes were analyzed by radial distribution functions (RDF) and angular distribution functions (ADF). Moreover, the RDF and ADF results show that the atomic spacing of Na2CO3 increases, the coordination number decreases, and the angle distribution between atoms becomes wider as the temperature rises. Finally, this paper examined the microscopic changes of ions during the phase transition of Na2CO3 from solid to liquid. It is concluded that the angle change of CO 3 2 − in the liquid state is more sharply. This study improves the understanding of the thermodynamic properties and local structure of Na2CO3 and provides theoretical support for Na2CO3 heat storage materials. [ABSTRACT FROM AUTHOR]

Published
2022
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9. Molecular dynamics simulation of thermodynamic properties and local structure of Na2CO3-K2CO3 eutectic salt during phase transition

Author

Haifeng Zhang, Junjie Hao, Hui Tan, Liang Chang, Shuhao Yan, Gaoqun Zhang, Lu Yunkun, Qianyue Cui, and Zhang Jingcen

Subjects
Phase transition, Viscosity, Molecular dynamics, Materials science, Renewable Energy, Sustainability and the Environment, Phase (matter), Energy Engineering and Power Technology, Thermodynamics, Electrical and Electronic Engineering, Microstructure, Heat capacity, Thermal expansion, Eutectic system
Abstract

In this paper, the thermodynamic properties and local structure of Na2CO3-K2CO3 eutectic salt were simulated by using Born Mayer potential function. The phase transition temperature, solid specific heat capacity (Cp), liquid Cp and density of Na2CO3-K2CO3 eutectic salt were obtained by molecular dynamics calculation. Compared with the experimental results, the error of phase transition temperature, solid Cp(550K-650 K) were 6.32% and 1.61% respectively, which verified the accuracy and reliability of MD simulation method. Moreover, the local microstructure of Na2CO3-K2CO3 eutectic salt was characterized by radial distribution functions (RDF) and angular distribution functions (ADF), combined with the simulated results of the thermodynamic properties, revealed the variation of Cp, density, coefficient of thermal expansion and viscosity with the increasing temperature. Furthermore, the change of ions during the solid-liquid phase transition of Na2CO3-K2CO3 eutectic salt was analyzed from the microscopic point of view, and the microstructure of Na2CO3-K2CO3 eutectic salt in the solid-liquid phase was obtained.

Published
2021

10. Molecular dynamics simulation of thermodynamic properties and local structure of Na2CO3-K2CO3eutectic salt during phase transition

Author

Lu, Yunkun, Zhang, Gaoqun, Hao, Junjie, Zhang, Jingcen, Chang, Liang, Yan, Shuhao, Zhang, Haifeng, Cui, Qianyue, and Tan, Hui

Abstract

•The model of Na2CO3-K2CO3eutectic salt was established in this paper, which can accurately calculate the thermophysical properties of Na2CO3-K2CO3eutectic salt.•The thermophysical properties of Na2CO3-K2CO3eutectic salt during solid-liquid transition were calculated by the above model.•The local microstructure of Na2CO3-K2CO3eutectic salt in solid and liquid state was obtained.

Published
2021
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