论文标题
LIF-NAF-ZRF4熔化盐的短至中等范围的结构，运输和热物理特性
Short to Intermediate-range Structure , Transport , and Thermophysical Properties of LiF-NaF-ZrF4 Molten Salts
论文作者
论文摘要
LIF-NAF-ZRF4多组分熔融盐被确定为熔融盐反应器中冷却液和晚期高温反应器的有前途的候选。在此，进行了AB-INITIO分子动力学（AIMD）计算，并与可用的实验数据进行了比较，以评估可将极化离子模型（PIM）重现的能力，以将LIF-NAF-ZRF4盐混合物的短至中间范围结构，运输和嗜热特性重现。这项研究表明，准确的盐结构产生对多组分熔融盐的运输和热物理特性的准确预测的重要性。 关键字：多组分熔融盐，Ab-Initio分子动力学，可极化离子模型，氟载酸酯链，新液体模拟，离子液体，离子液体，热物理特性，扩散系数。
LiF-NaF-ZrF4 multicomponent molten salts are identified as promising candidates for coolant salts in molten salt reactors and advanced high-temperature reactors. Herein, ab-initio molecular dynamics (AIMD) calculations were performed and compared with available experimental data to assess the ability of polarizable ion models (PIM) to reproduce short to intermediate-range structure, transport and thermophysical properties of the LiF-NaF-ZrF4 salt mixtures. This study signifies the importance of accurate salt structure generation for accurate prediction of transport and thermophysical properties of multicomponent molten salts. Keywords: Multicomponent Molten salts, Ab-initio molecular dynamics, Polarizable ion model, Fluorozirconate chains, Neoteric liquids simulation, Ionic liquids, Thermophysical properties, Diffusion coefficients.
