Thermodynamic modeling of ionic liquid density with heterosegmented statistical associating fluid theory

Document identifier: oai:DiVA.org:ltu-7570
Access full text here:10.1016/j.ces.2009.01.018
Keyword: Engineering and Technology, Mechanical Engineering, Energy Engineering, Teknik och teknologier, Maskinteknik, Energiteknik
Publication year: 2009
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Abstract:

Heterosegmented statistical associating fluid theory is used to represent the density of ionic liquid. Ionic liquid molecule is divided into several groups representing the alkyls, cation head, and anion. The cation of ionic liquid is modelled as a chain molecule that consists of one spherical segment representing the cation head and groups of segments of different types representing different substituents (alkyls). The anion of ionic liquid is modelled as a spherical segment of different type. To account for the electrostatic/polar interaction between the cation and anion, the spherical segments representing cation head and anion each have one association site, which can only cross associate to each other. The parameters for alkyls are obtained from those of the corresponding n-alkanes and the parameters of groups representing cation head and anion, including the two association parameters, are fitted to a group of experimental ionic liquid data. The performance of the model is examined by describing the densities of three important series of imidazolium-based ionic liquids, i.e., [Cnmim][Tf2N], [Cnmim][BF4], and [Cnmim][PF6]. The model is found to well represent the densities of these ionic liquids from 293.15 to 415 K and up to 650 bar, and well capture the effects of temperature, pressure, and alkyl types on density.

Authors

Xiaoyan Ji

Luleå tekniska universitet; Energivetenskap
Other publications >>

Hertanto Adidharma

University of Wyoming
Other publications >>

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        identifier: oai:DiVA.org:ltu-7570
        datestamp: 2021-04-19T12:22:11Z
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                recordContentSource: ltu
                recordCreationDate: 2016-09-29
            identifier: 
                http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-7570
                10.1016/j.ces.2009.01.018
                2-s2.0-63249109693
                5f3edfa0-0d59-11de-9d3e-000ea68e967b
            titleInfo: 
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                    lang: eng
                title: Thermodynamic modeling of ionic liquid density with heterosegmented statistical associating fluid theory
            abstract: 
Heterosegmented statistical associating fluid theory is used to represent the density of ionic liquid. Ionic liquid molecule is divided into several groups representing the alkyls cation head and anion. The cation of ionic liquid is modelled as a chain molecule that consists of one spherical segment representing the cation head and groups of segments of different types representing different substituents (alkyls). The anion of ionic liquid is modelled as a spherical segment of different type. To account for the electrostatic/polar interaction between the cation and anion the spherical segments representing cation head and anion each have one association site which can only cross associate to each other. The parameters for alkyls are obtained from those of the corresponding n-alkanes and the parameters of groups representing cation head and anion including the two association parameters are fitted to a group of experimental ionic liquid data. The performance of the model is examined by describing the densities of three important series of imidazolium-based ionic liquids i.e. CnmimTf2N CnmimBF4 and CnmimPF6. The model is found to well represent the densities of these ionic liquids from 293.15 to 415 K and up to 650 bar and well capture the effects of temperature pressure and alkyl types on density.

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                        lang: eng
                        authority: uka.se
                    topic: 
                        Engineering and Technology
                        Mechanical Engineering
                        Energy Engineering
                    @attributes: 
                        lang: swe
                        authority: uka.se
                    topic: 
                        Teknik och teknologier
                        Maskinteknik
                        Energiteknik
                    @attributes: 
                        lang: swe
                        authority: ltu
                    topic: Energiteknik
                    genre: Research subject
                    @attributes: 
                        lang: eng
                        authority: ltu
                    topic: Energy Engineering
                    genre: Research subject
            language: 
                languageTerm: eng
            genre: 
                publication/journal-article
                ref
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                Published
                2
                Validerad; 2009; 20090310 (xiajix)
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                        authority: ltu
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                        Ji
                        Xiaoyan
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                        roleTerm: aut
                    affiliation: 
                        Luleå tekniska universitet
                        Energivetenskap
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                        xiajix
                        0000-0002-0200-9960
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                        type: personal
                    namePart: 
                        Adidharma
                        Hertanto
                    role: 
                        roleTerm: aut
                    affiliation: University of Wyoming
            originInfo: 
                dateIssued: 2009
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                    type: host
                titleInfo: 
                    title: Chemical Engineering Science
                identifier: 
                    0009-2509
                    1873-4405
                part: 
                    detail: 
                            @attributes: 
                                type: volume
                            number: 64
                            @attributes: 
                                type: issue
                            number: 9
                    extent: 
                        start: 1985
                        end: 1992
            location: 
                url: http://ltu.diva-portal.org/smash/get/diva2:980460/FULLTEXT01.pdf
            accessCondition: gratis
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                form: electronic
            typeOfResource: text