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How to detect possi...
How to detect possible pitfalls in ePC-SAFT modelling : Extension to ionic liquids
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- Sun, Yunhao (författare)
- Luleå tekniska universitet,Energivetenskap,State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, 210009, PR China
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- Zuo, Zhida (författare)
- State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, 210009, PR China
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- Laaksonen, Aatto (författare)
- Stockholms universitet,Luleå tekniska universitet,Energivetenskap,State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, 210009, PR China. Department of Materials and Environmental Chemistry, Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, 106 91, Stockholm, Sweden. Centre of Advanced Research in Bionanoconjugates and Biopolymers, Petru Poni Institute of Macromolecular Chemistry Aleea Grigore Ghica-Voda, 41A, 700487, Iasi, Romania,Institutionen för material- och miljökemi (MMK),Luleå University of Technology, Sweden; Nanjing Tech University, China; Petru Poni Institute of Macromolecular Chemistry, Romania
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- Lu, Xiaohua (författare)
- State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, 210009, PR China
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- Ji, Xiaoyan (författare)
- Luleå tekniska universitet,Energivetenskap
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(creator_code:org_t)
- Elsevier, 2020
- 2020
- Engelska.
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Ingår i: Fluid Phase Equilibria. - : Elsevier. - 0378-3812 .- 1879-0224. ; 519
- Relaterad länk:
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https://doi.org/10.1...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- An ion-specific electrolyte perturbed-chain statistical associating fluid theory (ePC-SAFT) has been developed to describe the thermodynamic and transport properties of ionic liquids (ILs) for developing IL-based technologies to separate CO2 from gas mixtures. However, as it has been pointed out previously, SAFT-based models can lead to a pitfall, manifesting as an additional fictitious liquid-liquid critical line connected to an additional mechanically stable critical point when modeling pure substances. In this work, a method for detecting a pitfall in ILs was developed, where an expression with ionic term for calculating the critical point with ePC-SAFT was derived and an algorithm for detecting the additional fictitious phase equilibrium for ILs was proposed. The pitfall occurrence for an extended set ILs taken from our previous work was investigated. It shows that a pitfall occurs only for one single IL among all 96 ILs in the temperature and pressure range of interest. For [C8mpy][BF4], at 290.27–291.78 K, a pitfall may occur at the pressures of interest; at 273.15–290.20 K, it may occur at any given pressure. The ion-specific ePC-SAFT parameters for [C8mpy]+ may therefore need to be modified in the future when more reliable experimental results are available for parameter fitting.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik -- Energiteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering -- Energy Engineering (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- ePC-SAFT
- Ionic liquids
- Pitfall
- Critical point
- Additional phase equilibrium
- Energiteknik
- Energy Engineering
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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