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首页> 外文期刊>The Journal of Chemical Physics >Comparing landscape calculations with calorimetric data on ortho-terphenyl,and the question of the configurational fraction of the excess entropy
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Comparing landscape calculations with calorimetric data on ortho-terphenyl,and the question of the configurational fraction of the excess entropy

机译：比较景观计算与邻三苯的量热数据，以及过量熵的构型问题

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摘要

Mossa et al [Phys.Rev.E 65,041205 (2002)] have calculated the total and configurational entropies of supercooled ortho-terphenyl liquid using the potential-energy landscape formalism and a simplified model of the intermolecular potential.I show here that the agreement of their calculated configurational entropy with the experimental data depends on what is assumed about the configurational fraction of the excess entropy and its temperature dependence.In particular,if the configurational fraction is taken as 0.70 and independent of temperature the agreement is excellent;if a marked temperature dependence of that fraction inferred from calorimetric data is assumed the agreement is only fair at best.This marked temperature dependence of the configurational fraction also implies some implausible behavior of contributions to the excess entropy at the Kauzmann temperature,but no obvious reason for disregarding it presents itself.
机译：Mossa等人[Phys.Rev.E 65,041205（2002）]使用势能图形式和分子间势的简化模型计算了过冷的邻三苯液体的总熵和构型熵。它们的计算结构熵与实验数据的一致性取决于对过量熵的结构分数及其温度依赖性的假设。特别是，如果将结构分数取为0.70且与温度无关，则一致性很好;从量热数据推断出的那个分数的明显的温度依赖性被认为是最好的，这是合理的。构型分数的这种明显的温度依赖性还意味着在考兹曼温度下对过量熵的贡献有些不可思议的行为，但是没有明显的理由可以忽略它呈现自己。

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