We performed molecular dynamics (MD) simulations to estimate the thermodynamics of alkali halide mixtures as part of the safety analysis of advanced nuclear systems. We optimized specific parameters of Cs and F for a Busing–Ida–type interatomic potential model and calculated the enthalpy of mixing of alkali halide mixtures. The calculated enthalpy of mixing of common-ion binary systems reproduced the relationship among the enthalpies of mixing of these systems obtained from experimentally measured values. On the other hand, the MD simulations of the LiF-CsI reciprocal system showed the liquid–liquid phase separation, and the enthalpy of mixing obtained by the MD simulations was a better estimation than that obtained from the excess Gibbs energy equation, which is invalid for such mixtures. Although the enthalpies of mixing estimated by the MD deviated from literature values in some cases, the MD simulations with a Busing–Ida–type potential model can be used to estimate the thermodynamics when mixing the alkali halide mixtures.

作为先进核系统安全分析的一部分，我们进行了分子动力学（MD）模拟以估算碱金属卤化物混合物的热力学。我们针对Busing–Ida型原子间电势模型优化了Cs和F的特定参数，并计算了碱金属卤化物混合物的混合焓。计算出的共离子二元体系的混合焓再现了从实验测量值获得的这些系统的混合焓之间的关系。另一方面，LiF-CsI互易系统的MD模拟显示出液-液相分离，通过MD模拟获得的混合焓比从过量Gibbs能量方程获得的混合焓更好，这是无效的对于这种混合物。