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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Bond lattice or excitation model analysis of the configurational entropy of molecular liquids
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Bond lattice or excitation model analysis of the configurational entropy of molecular liquids

机译：分子液体的结构熵的键格或激发模型分析

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摘要

The temperature dependence of the configurational entropy S-c for 16 molecular liquids plus the elemental liquid Se in the temperature range between the glass transition temperature and the melting point has been analyzed using the bond lattice or excitation model. The model contains three adjustable parameters - the excitation enthalpy Delta H-0 and entropy Delta S-0 for the excitable degrees of freedom, plus the number n of excitable degrees of freedom per molecule. The model gives a reasonably accurate fit to the temperature dependence of S-c for all 17 liquids, providing something of a resolution to the Kauzmann paradox, Not unexpectedly, however, the model falls somewhat short of matching precisely the temperature dependence of the excess liquid heat capacity Delta C-P. The parameter n obtained from the fits shows a positive correlation with the number of conformational degrees of freedom f assessed from the structures of the molecules, providing some insight into the sources of the configurational entropy at the molecular level. In addition, it is found that the parameter n controls the shape of the S-c vs T curve, providing, via the Adam-Gibbs equation, some correlation between the molecular structures and the kinetic fragilities m of the liquids. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 41]
机译：使用键合晶格或激发模型分析了16种分子液体加上元素液体Se在玻璃化转变温度和熔点之间的温度范围内的结构熵S-c的温度依赖性。该模型包含三个可调参数-激发自由度的激发焓Delta H-0和熵Delta S-0，以及每个分子的激发自由度数n。该模型为所有17种液体的Sc的温度依赖性提供了一个合理准确的拟合，为Kauzmann悖论提供了某种分辨率。但是，这并不出乎意料，但是该模型在某种程度上不足以精确匹配多余液体热容的温度依赖性。三角洲CP。从拟合中获得的参数n显示与从分子结构评估的构象自由度f呈正相关，这为在分子水平上构造熵的来源提供了一些见识。另外，发现参数n控制S-c对T曲线的形状，通过Adam-Gibbs方程提供液体的分子结构和动力学脆性m之间的某些相关性。 （C）2000 Elsevier Science B.V.保留所有权利。 [参考：41]

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