Estimation of internal energy, enthalpy, and entropy, based on group contribution method and cubic equation of states

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics Pub Date : 2025-09-22 DOI:10.1016/j.matchemphys.2025.131605

Axel Groniewsky , Dávid Illés , László Hégely

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引用次数: 0

Abstract

By utilizing a group contribution method (GCM) by specifying the number of functional groups forming the molecules, estimation of some of the pivotal properties of substances becomes feasible. To broaden the scope of the predictable properties and to expand the applicability of the GCM procedure, it may be required to combine it with an equation of state. In this work, the internal energy, enthalpy, and entropy in 2000 states per material of 69 compounds from the NIST database were compared with the results of 25 different GCM-based cubic equations of state and analyzed by classes of compounds to identify the limitations of the method and to suggest the use of an equation of state for each type of compounds.

Interestingly, equations that depend on fewer material properties tend to yield better results, especially when those properties can be estimated with high precision. In contrast, equations that rely on more parameters may be more sensitive to inaccuracies in property estimates, making them less reliable.

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估计内能，焓和熵，基于群体贡献法和三次状态方程

通过使用基团贡献法（GCM），通过指定形成分子的官能团的数量，对物质的一些关键性质的估计变得可行。为了扩大可预测性质的范围并扩大GCM程序的适用性，可能需要将其与状态方程结合起来。在这项工作中，我们将来自NIST数据库的69种化合物的2000种状态下的内能、焓和熵与25种不同的基于gcm的三次状态方程的结果进行了比较，并按化合物类别进行了分析，以确定该方法的局限性，并建议对每种化合物使用状态方程。有趣的是，依赖较少材料特性的方程往往会产生更好的结果，特别是当这些特性可以以高精度估计时。相比之下，依赖更多参数的方程可能对属性估计中的不准确性更敏感，从而使它们不那么可靠。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Materials Chemistry and Physics 工程技术-材料科学：综合

CiteScore

8.70

自引率

4.30%

发文量

1515

审稿时长

69 days

期刊介绍： Materials Chemistry and Physics is devoted to short communications, full-length research papers and feature articles on interrelationships among structure, properties, processing and performance of materials. The Editors welcome manuscripts on thin films, surface and interface science, materials degradation and reliability, metallurgy, semiconductors and optoelectronic materials, fine ceramics, magnetics, superconductors, specialty polymers, nano-materials and composite materials.