Towards a predictive Cubic Plus Association equation of state

• Type: Article in International Scientific Journal
• Date: 2021

Authors

Maria Eugénia Macedo (Author) FEUP; Pedro Velho (Author) FEUP; Elena Gómez (Author) FEUP; Xiaodong Liang (Author) Other; Georgios Kontogeorgis (Author) Other

Journal

Title: Fluid Phase Equilibria

Vol. 540 No. 113045

ISSN: 0378-3812

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 2 Citations

ISI Web of Science

Scopus - 2 Citations

Scientific classification

CORDIS: Technological sciences

FOS: Engineering and technology

Other information

Authenticus ID: P-00T-V50

DOI: 10.1016/j.fluid.2021.113045

Abstract (EN): The Cubic Plus Association (CPA) equation of state combines the Soave-Redlich-Kwong equation of state with the association term from the Wertheim theory. To describe the phase behaviour of chemical compounds, three parameters are required for non-associating compounds and five are needed for associating compounds. However, these parameters are hard to find for some chemical compounds, for example, ionic liquids, pharmaceuticals, polymers and other heavy compounds. Being so, there is a need to predict them. Using a database with 197 chemical compounds of different families, correlations for parameters and properties were investigated between groups of similar species. Then, four different methods, which used correlated and fitted parameters, were used in predicting vapour pressure and liquid density from 0.5.T-c to 0.95.T-c and the results were compared with data from the DIPPR database. Moreover, in a database with 219 binary interaction parameters (k(ij)), the exponents n of the Mie potential function were calculated using the Hudson-McCoubrey theory and following two different methods. Overall, by exploring the common behaviour of the properties and parameters of similar chemical compounds, the predictive ability of the CPA EoS model was successfully enlarged.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10