邻位三联苯液体中的斯托克斯-爱因斯坦-德贝关系

Gan Ren
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摘要

许多研究都提出了斯托克斯-爱因斯坦-德贝(SED)关系在过冷液体中的分解。然而,这些结论通常是通过测试 SED 关系的一些变体而不是其原始公式得出的。在这项工作中,通过对原三联苯(OTP)的 Lewis-Wahnstrom 模型进行分子动力学模拟,检验了 SED 关系及其变体的合理性。结果表明,原始 SED 关系对 OTP 是有效的,但三种变体都是失效的。SED 关系及其变体之间的不一致是从异质动力学、所采用的假设和近似以及分子间的相互作用等方面进行分析的。因此,在使用这些变体来判断 SED 关系在过冷液体中的有效性时应小心谨慎。
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The Stokes-Einstein-Debye relation in ortho-terphenyl liquid
The Stokes-Einstein-Debye (SED) relation is proposed to be breakdown in supercooled liquids by many studies. However, the conclusions are usually drawn by testing some variants of the SED relation rather than its original formula. In this work, the rationality of the SED relation and its variants is examined by performing molecular dynamics simulations with the Lewis-Wahnstrom model of ortho-terphenyl (OTP). The results indicate the original SED relation is valid for OTP but the three variants are all breakdown. The inconsistency between SED relation and its variants is analyzed from the heterogeneous dynamics, the adopted assumptions and approximations as well as the interactions among molecules. Therefore, care should be taken when employing the variants to judge the validity of the SED relation in supercooled liquids.
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