Quasi-universally modeling of interfacial properties for saturated liquids using a dimensionless calorimetric parameter

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria Pub Date : 2024-09-21 DOI:10.1016/j.fluid.2024.114237

Nian Li , Xuehui Wang , Shenghan Jin , Neng Gao , Guangming Chen

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Abstract

In this work, the interfacial property of surface tension has been observed to be quasi-universally linked to a dimensionless calorimetric parameter (DCP) for saturated simple liquids. This parameter, derived from thermodynamic calorimetric properties and exclusively influenced by molecular interactions, holds promise for predicting interfacial property and displaying universal behavior. Similar to the excess entropy scaling, empirical evidence indicates linear relations between interfacial properties with the DCP, when appropriate scaling is applied. Based on this observation, formulas for calculating these properties through DCP has been be developed. For fluids with strong molecular interactions, we have also identified their deviations from universality and have proposed a new DCP based modification strategy. These new DCP-based models were evaluated and validated by comparing them with experimental data for 19 pure fluids from different molecular structure catalogues. The average absolute deviations (AADs) were within 2.04 %.

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利用无量纲量热参数建立饱和液体界面特性的准通用模型

在这项工作中，观察到表面张力的界面特性与饱和简单液体的无量纲量热参数（DCP）具有准普遍联系。该参数源自热力学量热特性，仅受分子相互作用的影响，有望预测界面特性并显示出普遍行为。与过量熵缩放类似，经验证据表明，如果采用适当的缩放，界面特性与 DCP 之间存在线性关系。基于这一观察结果，我们开发了通过 DCP 计算这些属性的公式。对于具有强分子相互作用的流体，我们还确定了它们与普遍性的偏差，并提出了基于 DCP 的新修正策略。通过将这些基于 DCP 的新模型与来自不同分子结构目录的 19 种纯流体的实验数据进行比较，对其进行了评估和验证。平均绝对偏差（AADs）在 2.04 %以内。

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

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.