Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, Kazakhstan.
Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA.
J Chem Phys. 2020 Jul 14;153(2):024501. doi: 10.1063/5.0012065.
Scaled-charge models have been recently introduced for molecular simulations of electrolyte solutions and molten salts to attempt to implicitly represent polarizability. Although these models have been found to accurately predict electrolyte solution dynamic properties, they have not been tested for coexistence properties, such as the vapor pressure of the melt. In this work, we evaluate the vapor pressure of a scaled-charge sodium chloride (NaCl) force field and compare the results against experiments and a non-polarizable full-charge force field. The scaled-charge force field predicts a higher vapor pressure than found in experiments, due to its overprediction of the liquid-phase chemical potential. Reanalyzing the trajectories generated from the scaled-charge model with full charges improves the estimation of the liquid-phase chemical potential but not the vapor pressure.
近年来，人们提出了荷移模型来模拟电解质溶液和熔融盐，以试图隐含地表示极化率。尽管这些模型已被发现能够准确预测电解质溶液的动力学性质，但它们尚未针对共存性质（例如熔体的蒸气压）进行测试。在这项工作中，我们评估了荷移氯化钠（NaCl）力场的蒸气压，并将结果与实验和非极化全电荷力场进行了比较。由于荷移模型对液相化学势的过高预测，导致蒸气压比实验值高。通过对荷移模型生成的轨迹进行全电荷再分析，可以改善液相化学势的估计，但不能改善蒸气压的估计。
