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引用次数: 1
摘要
预测物理性质是过程工程的主要要求之一。状态方程(EoS)被广泛用于预测物理性质。在许多状态方程中,立方状态方程(cubic equation of state,简称cubic EoS)因其简单且适用于广泛的温度和压力范围而被广泛使用。然而,这些立方方程不能预测具有极性、缔合和氢键的化合物的性质。本文提出了一种适用于Peng-Robinson (PR)方程的内聚因子的新概化方法。在开发模型的过程中,生成了近300种化合物的特定参数。这些化合物的特定参数与约简偶极矩和临界压缩系数相关。将提出的模型与文献中现有的模型进行比较。对化合物的蒸汽压、汽化热、饱和液体密度和第二维里系数进行了预测。结果表明,偶极子化简后的模型能准确预测高极性化合物的各种性质,而对非极性化合物的预测精度不降低。
New Generalization of Cohesion Factor Model for Polar Compounds: Peng-Robinson Equation of State
Predicting physical properties is one of the major requirements in process engineering. Equations of state (EoS) are widely used for predicting physical properties. Among many EoS, cubic equations of state (cubic EoS) are being used because they are simple and applicable over a wide range of temperature and pressure. However, these cubic EoS fail to predict properties of a compound having polarity, association as well as hydrogen bonding. In the present study a new generalization for cohesion factor, to be used with Peng-Robinson (PR) EoS was proposed. In developing the model, compound-specific parameters for nearly 300 compounds were generated. These compound-specific parameters were correlated in terms of the reduced dipole moment and critical compressibility factor. Proposed models were compared with models available in the literature. Vapor pressure, heat of vaporization, saturated liquid density and second virial coefficient of the compounds were predicted. It was observed that the models with reduced dipole predicted various properties accurately for highly polar compounds without losing accuracy in predicting properties for non-polar compounds.
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.