A Statistical Associating Fluid Theory Perspective of the Modeling of Compounds Containing Ethylene Oxide Groups

Abstract

Compounds containing ethylene oxide groups as a repeating unit, such as glycols and their ethers, have several applications across different industrial fields. For efficient simulation, design, and optimization of industrial processes based on these compounds, reliable and robust thermodynamic models able to accurately describe their phase equilibria and thermophysical properties are required. For the choice of thermodynamic models available in the literature, the selection of the most adequate is not always obvious, but results have shown overtime that, for associating or polar fluids, association models derived from the statistical associating fluid theory are more accurate and physically sound than the cubic equations of state widely used by industry. However, the current modeling approaches used within the framework of association models have known limitations that must be understood by those developing and applying these models as they often result in a loss of accuracy and extrapolative or predictive ability. This review provides a literature survey of the different works on the modeling of compounds containing ethylene oxide groups using association models, discussing their capabilities and limitations while giving a perspective for future developments in this field.

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Developing Parameters for Systems Containing Glymes and Ethylene Glycols in s-SAFT-γ Mie

“…Therefore, the formation of association bonds with other groups should be considered. In their review of SAFT modeling of CH 2 O-group-containing species, Crespo and Coutinho 98 recognize that such bonds can form in ethylene glycols, which contain both CH 2 O and CH 2 OH/OH groups. However, these authors found that the associative CH 2 O− CH 2 OH/OH interactions are generally not considered in modeling ethylene glycols, 98 with the work of Breil and Kontogeorgis, 99 Qvistgaard et al, 100 and Valsecchi et al 96 being exceptions to this.…”

Accurate Effective Diffusivities in Multicomponent Systems

“…It contains the detailed derivations of the new model, all subsidiary equations required for the multicomponent effective diffusivity calculation (i.e., density, viscosity, binary diffusivities, activity coefficient, fugacity coefficient), and more detailed results for the liquid and high pressure gas phase reactions chosen as case studies. References [21][22][23][24][25]…”

Vapor–Liquid Equilibrium Measurements and Cubic-Plus-Association Modeling of Triethylene Glycol Systems

“…From the thermodynamic modeling point of view, the Cubic-Plus-Association (CPA) 10 equation of state has been showing good performance for natural gas dehydration applications (See Crespo et al 11 for a detailed review). In essence, the model keeps the relative simplicity of the Cubic's, ideally suitable to describe interactions between alkanes, while specific interactions between molecules such as water and glycols are accounted for by the association term.…”