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Thermal conductivity of molten salt mixtures: Theoretical model supported by equilibrium molecular dynamics simulations
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-02-26 19:38:00 , DOI: 10.1063/1.4942197 Aïmen E. Gheribi 1 , Patrice Chartrand 1
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-02-26 19:38:00 , DOI: 10.1063/1.4942197 Aïmen E. Gheribi 1 , Patrice Chartrand 1
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A theoretical model for the description of thermal conductivity of molten salt mixtures as a function of composition and temperature is presented. The model is derived by considering the classical kinetic theory and requires, for its parametrization, only information on thermal conductivity of pure compounds. In this sense, the model is predictive. For most molten salt mixtures, no experimental data on thermal conductivity are available in the literature. This is a hindrance for many industrial applications (in particular for thermal energy storage technologies) as well as an obvious barrier for the validation of the theoretical model. To alleviate this lack of data, a series of equilibrium molecular dynamics (EMD) simulations has been performed on several molten chloride systems in order to determine their thermal conductivity in the entire range of composition at two different temperatures: 1200 K and 1300 K. The EMD simulations are first principles type, as the potentials used to describe the interactions have been parametrized on the basis of first principle electronic structure calculations. In addition to the molten chlorides system, the model predictions are also compared to a recent similar EMD study on molten fluorides and with the few reliable experimental data available in the literature. The accuracy of the proposed model is within the reported numerical and/or experimental errors.
中文翻译：
熔融盐混合物的热导率：平衡分子动力学模拟支持的理论模型
提出了用于描述熔盐混合物的热导率随组成和温度变化的理论模型。该模型是通过考虑经典动力学理论而得出的，对于其参数化，仅需要有关纯化合物热导率的信息。从这个意义上讲，该模型是可预测的。对于大多数熔融盐混合物，文献中没有热导率的实验数据。这对于许多工业应用（特别是对于热能存储技术）来说是一个障碍，也是对理论模型进行验证的明显障碍。为了缓解这种数据不足的情况，第一原理类型，因为已经根据第一原理电子结构计算对用于描述相互作用的电势进行了参数化。除熔融氯化物系统外，还将模型预测结果与近期对熔融氟化物的类似EMD研究进行了比较，并与文献中提供的少量可靠实验数据进行了比较。所提出模型的准确性在所报告的数值和/或实验误差之内。
更新日期：2016-02-28
中文翻译：
熔融盐混合物的热导率：平衡分子动力学模拟支持的理论模型
提出了用于描述熔盐混合物的热导率随组成和温度变化的理论模型。该模型是通过考虑经典动力学理论而得出的，对于其参数化，仅需要有关纯化合物热导率的信息。从这个意义上讲，该模型是可预测的。对于大多数熔融盐混合物，文献中没有热导率的实验数据。这对于许多工业应用（特别是对于热能存储技术）来说是一个障碍，也是对理论模型进行验证的明显障碍。为了缓解这种数据不足的情况，第一原理类型，因为已经根据第一原理电子结构计算对用于描述相互作用的电势进行了参数化。除熔融氯化物系统外，还将模型预测结果与近期对熔融氟化物的类似EMD研究进行了比较，并与文献中提供的少量可靠实验数据进行了比较。所提出模型的准确性在所报告的数值和/或实验误差之内。
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