ABSTRACT

Molecular dynamics (MD) simulations on the molten state of Li₂SO₄-Na₂SO₄ have been performed to investigate the structure and the transport properties. In MD, the screened Born-Mayer type pair-potentials including the effect of polarisability of ions. The three-body potentials have also been used for S and O ions. MD simulations are carried out in the equilibrium and non-equilibrium state. The structure, conductivity, and thermal conductivity are calculated. The thermal conductivity has been obtained by non-equilibrium MD, which agreed well with the experiment in literature.

中文翻译：

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熔融Li2SO4-Na2SO4体系结构和输运性质的分子动力学研究

摘要

_{已经对Li 2} SO ₄ -Na ₂ SO ₄的熔融状态进行了分子动力学（MD）模拟，以研究其结构和输运性质。在 MD 中，筛选的 Born-Mayer 型对势包括离子极化率的影响。三体势也已用于 S 和 O 离子。MD 模拟在平衡和非平衡状态下进行。计算结构、电导率和热导率。热导率是通过非平衡MD得到的，与文献中的实验吻合较好。