The thermodynamics, structural and transport properties (density, melting point, heat capacity, thermal expansion coefficient, viscosity and electrical conductivity) of a ferro-aluminosilicate slag have been studied in the solid and liquid state (1273–2273 K) using molecular dynamics. The simulations were based on a Buckingham-type potential, which was extended here, to account for the presence of Cr and Cu. The potential was optimized by fitting pair distribution function partials to values determined by Reverse Monte Carlo modelling of X-ray and neutron diffraction experiments. The resulting short range order features and ring statistics were in tight agreement with experimental data and created consensus for the accurate prediction of transport properties. Accordingly, calculations yielded rational values both for the average heat capacity, equal to 1668.58 J/(kg·K), and for the viscosity, in the range of 4.09–87.64 cP. The potential was consistent in predicting accurate values for mass density (i.e. 2961.50 kg/m3 vs. an experimental value of 2940 kg/m3) and for electrical conductivity (5.3–233 S/m within a temperature range of 1273.15–2273.15 K).
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机译：利用分子动力学研究了固态和液态（1273–2273 K）下铁铝硅酸盐矿渣的热力学，结构和传输特性（密度，熔点，热容量，热膨胀系数，粘度和电导率）。该模拟基于白金汉型势，在此进行了扩展，以说明Cr和Cu的存在。通过将对分布函数对拟合为X射线和中子衍射实验的反向蒙特卡洛模型确定的值来优化电势。由此产生的短程有序特征和环的统计数据与实验数据紧密一致，并为准确预测运输性质创造了共识。因此，计算得出的平均热容量等于1668.58 J /（kg·K），粘度的合理值在4.09-87.64 cP范围内。在预测质量密度准确值（即2961.50961kg / m 3 与实验值2940 kg / m 3 ）和电导率（5.3）的准确值方面，潜能是一致的–233 S / m，温度范围为1273.15–2273.15 K）。
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