arXiv 2202.035372022-02-21cond-mat.mtrl-sciphysics.chem-phphysics.comp-ph

LiF-NaF-ZrF4熔盐的短程到中程结构、输运和热物理性质

Short to Intermediate-range Structure , Transport , and Thermophysical Properties of LiF-NaF-ZrF4 Molten Salts

Rajni Chahal, Shubhojit Banerjee, Stephen Lam

备注：: We have found a technical error in the name of the model that was used -- which we have called the "polarizable" model, when it was in fact the "rigid" model that was employed. As it is currently written, we believe that the paper would be misleading to the reader
发表信息：: Front. Phys. - Physical Chemistry and Chemical Physics, 2022
DOI：: 10.3389/fphy.2022.830468

摘要：

LiF-NaF-ZrF 4多元熔盐被认为是熔盐堆和先进高温堆冷却剂盐的有前途的候选者。在此，从头算分子动力学（AIMD）计算进行，并与现有的实验数据进行比较，以评估可极化离子模型（PIM）的能力，再现短到中程结构，运输和热物理性质的LiF-NaF-ZrF 4盐混合物。该研究表明，准确的盐结构生成的重要性，准确预测的输运和热物理性质的多组分熔盐。保留字：多组份熔盐，从头算分子动力学，可极化离子模型，氟锆酸盐链，近代液体模拟，离子液体，热物理性质，扩散系数。

英文摘要：

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.

机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。

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