Fick and Maxwell-Stefan Diffusion Coefficients in the Ternary Liquid Mixture of Acetone-Methanol-Chloroform

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY Physical Chemistry Research Pub Date : 2021-12-01 DOI:10.22036/PCR.2021.281733.1907
Abolhasan Ameri, N. Setoodeh
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Abstract

Fick diffusion coefficients are calculated by means of molecular simulation for liquid mixtures containing acetone, methanol and chloroform at 1 atm and 298 K for different compositions. For this means, Maxwell-Stefan (MS) diffusion coefficients were calculated using physical properties of the components and thermodynamic factors, Γ, using three different models of Wilson, NRTL and UNIQUAC. Because of the lack of experimental data for Fick diffusivities for ternary system, the validity of the model was tested by comparing Fick diffusivities obtained for binary subsystems with experimental data for acetone- chloroform system. The results were in good agreement. So the Fick coefficients, Maxwell-Stefan diffusion coefficient and the thermodynamic factors were predicted for the ternary mixture as well as its binary subsystems by molecular simulation in a consistent manner. The presented ternary diffusion data should facilitate the development of aggregated predictive models for diffusion coefficients of polar and hydrogen-bonding systems and allows for an efficient and consistent prediction of multicomponent Fick diffusion coefficients from molecular models.
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丙酮-甲醇-氯仿三元液体混合物中的Fick和Maxwell-Stefan扩散系数
用分子模拟的方法计算了含丙酮、甲醇和氯仿的液体混合物在1atm和298 K下的菲克扩散系数。为此,采用Wilson、NRTL和UNIQUAC三种不同的模型,利用组分的物理性质和热力学因素Γ计算了Maxwell-Stefan (MS)扩散系数。由于缺乏三元体系的菲克扩散系数的实验数据,通过将二元体系的菲克扩散系数与丙酮-氯仿体系的实验数据进行比较,验证了模型的有效性。结果很一致。采用分子模拟方法对三元混合物及其二元子系统的Fick系数、Maxwell-Stefan扩散系数和热力学因子进行了一致的预测。所提出的三元扩散数据将有助于极性和氢键系统扩散系数的聚合预测模型的发展,并允许从分子模型中有效和一致地预测多组分菲克扩散系数。
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来源期刊
Physical Chemistry Research
Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.70
自引率
8.30%
发文量
18
期刊介绍: The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.
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