Temperature dependence and short-range electrolytic interactions within the e-PPC-SAFT framework

Comparisons of Equation of State Models for Electrolytes: E-Cpa and E-Ppc-Saft

“…The electrolyte Polar Perturbed Chain Statistical Associating Fluid Theory (e-PPC-SAFT) that is used in this work is the e-EoS published by the group of IFPEN [27,33,34,45], where the model for the relative static permittivity will be varied. This e-EoS consists of the terms shown in Eq.…”

“…The last two terms are the electrolyte terms, where MSA is the Mean Spherical Approximation, which describes the long range interactions of the ions and the Born term [39] describes the energy of solvation associated with the ions. For full details of the model equations, readers are referred to the work by Roa Pinto et al [27]. The hard sphere diameter is important for several of the terms of the model and it is temperature dependent based on the methodology of the PC-SAFT version of Gross and Sadowski [46]:…”

“…A lot of different models have been proposed to describe thermodynamic properties of electrolyte solutions [4], including both activity coefficient models [5][6][7][8][9] and equations of state (EoS) [4,[10][11][12][13]. Comparisons of different types of models on a fair basis is important to different permittivity models for e-CPA [26], e-PPC-SAFT [27] and SAFT-VR-Mie [28].…”

“…The e-CPA model is based on the implementation used in previous works from the group of DTU [10,26,[29][30][31][32]. The e-PPC-SAFT model is done with the implementation from the group of IFPEN [27,33,34].…”

Thermodynamic Properties of Binary Mixtures Containing Ionic Liquid 1-Butyl-3-methylimidazolium Thiocyanate and Ethanolamines at Different Temperatures: Measurement and PC-SAFT Modeling

“…Chemical engineering requires precise thermodynamic data and calculations for different purposes such as process design, and it means using the equation of state as one of the most important tools in thermodynamic would be necessary for calculations and modeling. − Accordingly, selecting the proper equation of state is crucial for chemical engineering purposes between the numerous models. − On the other hand, statistical mechanics includes equation of states that uses microscopic information from quantum mechanics of a certain system, processes it, and calculates macroscopic measurable variables. − One of the most successful equations of states is Perturbation chain- statistical associated fluid theory (PC-SAFT) that has been applied for modeling of the mixture’s thermodynamic properties. − A molecule is assumed as a hard chain consisting of hard spheres in PC-SAFT by imposing first- and second-order thermodynamic perturbations. , Also, different terms have been added to extend the model for different varieties of the molecules. − …”