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Modeling Interfacial Properties with Spot-DGT-ePC-SAFT for Binary Mixtures Including Ionic Liquid-Based Systems
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science. State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, P. R. China.ORCID iD: 0000-0002-3201-8323
State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, P. R. China.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.ORCID iD: 0000-0002-0200-9960
2021 (English)In: Industrial & Engineering Chemistry Research, ISSN 0888-5885, E-ISSN 1520-5045, Vol. 60, no 11, p. 4484-4497Article in journal (Refereed) Published
Abstract [en]

In this work, spot-density gradient theory (DGT), with an approximate density profile in the vapor–liquid interfacial phase, was combined with ePC-soft-statistical associating fluid theory (SAFT) to describe the interfacial properties of binary mixtures. The developed model, which is termed as spot-DGT-ePC-SAFT, was first used for the mixtures containing common substances (e.g., alkane, benzene, CO2) to verify the model and compare the model performance with the rigorous DGT models. It shows that the surface tensions predicted with spot-DGT-ePC-SAFT are almost the same as those with the rigorous DGT, while spot-DGT costs much less calculation time. The developed spot-DGT-ePC-SAFT was further extended to ionic liquid (IL)–IL and IL–CO2 systems. Again, the predicted surface tensions agree well with the experimental data, indicating the reliability of the developed model for the IL-based systems.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2021. Vol. 60, no 11, p. 4484-4497
National Category
Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-83369DOI: 10.1021/acs.iecr.1c00271ISI: 000634760400026Scopus ID: 2-s2.0-85103665020OAI: oai:DiVA.org:ltu-83369DiVA, id: diva2:1539179
Funder
Swedish Research CouncilInterreg Nord, 304-16169-2019Norrbotten County Council
Note

Validerad;2021;Nivå 2;2021-04-13 (alebob);

Finansiär: Joint Research Fund for Overseas Chinese Scholars and Scholars in Hong Kong and Macao Young Scholars (21729601)

Available from: 2021-03-23 Created: 2021-03-23 Last updated: 2021-04-19Bibliographically approved

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Sun, YunhaoJi, Xiaoyan

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