Molecular insights into the microstructure of ethanol/water binary mixtures confined within typical 2D nanoslits

The role of the adsorbed layers induced by different solid surfaces

Document identifier: oai:DiVA.org:ltu-77920
Access full text here:10.1016/j.fluid.2019.112452
Keyword: Engineering and Technology, Mechanical Engineering, Energy Engineering, Teknik och teknologier, Maskinteknik, Energiteknik, Two-dimensional materials, Aqueous ethanol solutions, Molecular simulations, Diffusion, Nanoconfinement
Publication year: 2020
Relevant Sustainable Development Goals (SDGs):

The SDG label(s) above have been assigned by OSDG.ai

Abstract:

With the emergence of membrane separation and heterogeneous catalysis applications that are associated with confined ethanol/water binary mixture in the pores of two-dimensional (2D) nanomaterials, understanding their confined microstructures is the first step for further relevant applications. In this work, molecular dynamics was performed to investigate the microstructure of ethanol/water binary mixture of 5% mole fraction confined within the four typical 2-nm width 2D-nanoslits (i.e. hBN, GO-0.2, GO-0.4 and Ti3C2(OH)2). Results demonstrated that different chemical properties of solid surfaces can induce distinctive microstructures of mixed fluid within the interfacial contact (adsorbed) layer and thus can result in different mobility of water molecules within the subcontact layer. The residence times of water molecules in the subcontact layer were found in the sequence of Ti3C2(OH)2 > hBN > GO-0.4 > GO-0.2, whereas their sequence of diffusion coefficient within the x-z plane was Ti3C2(OH)2 > hBN > GO-0.2 > GO-0.4. Detailed hydrogen bond (HB) microstructure analysis showed that a high average number of HBs (between fluid molecules of the interfacial contact layer and water molecules of the subcontact layer) induced by solid surfaces could facilitate water molecules to reside in the subcontact layer. Moreover, the small average number of HBs between the water molecules themselves in the subcontact layer could lead to high in-plane diffusion coefficients.

Authors

Yao Qin

College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University
Other publications >>

Nana Zhao

College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University
Other publications >>

Yudan Zhu

College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University
Other publications >>

Yumeng Zhang

College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University
Other publications >>

Qingwei Gao

Luleå tekniska universitet; Energivetenskap; College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University
Other publications >>

Zhongyang Dai

College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University
Other publications >>

Yajing You

College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University
Other publications >>

Xiaohua Lu

College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University
Other publications >>

Record metadata

Click to view metadata

	
    header: 
        identifier: oai:DiVA.org:ltu-77920
        datestamp: 2021-04-19T12:41:46Z
        setSpec: SwePub-ltu
    metadata: 
        mods: 
            @attributes: 
                version: 3.7
            recordInfo: 
                recordContentSource: ltu
                recordCreationDate: 2020-03-02
            identifier: 
                http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-77920
                10.1016/j.fluid.2019.112452
                2-s2.0-85078508164
            titleInfo: 
                @attributes: 
                    lang: eng
                title: Molecular insights into the microstructure of ethanol/water binary mixtures confined within typical 2D nanoslits
                subTitle: The role of the adsorbed layers induced by different solid surfaces
            abstract: 
With the emergence of membrane separation and heterogeneous catalysis applications that are associated with confined ethanol/water binary mixture in the pores of two-dimensional (2D) nanomaterials understanding their confined microstructures is the first step for further relevant applications. In this work molecular dynamics was performed to investigate the microstructure of ethanol/water binary mixture of 5% mole fraction confined within the four typical 2-nm width 2D-nanoslits (i.e. hBN GO-0.2 GO-0.4 and Ti3C2(OH)2). Results demonstrated that different chemical properties of solid surfaces can induce distinctive microstructures of mixed fluid within the interfacial contact (adsorbed) layer and thus can result in different mobility of water molecules within the subcontact layer. The residence times of water molecules in the subcontact layer were found in the sequence of Ti3C2(OH)2 > hBN > GO-0.4 > GO-0.2 whereas their sequence of diffusion coefficient within the x-z plane was Ti3C2(OH)2 > hBN > GO-0.2 > GO-0.4. Detailed hydrogen bond (HB) microstructure analysis showed that a high average number of HBs (between fluid molecules of the interfacial contact layer and water molecules of the subcontact layer) induced by solid surfaces could facilitate water molecules to reside in the subcontact layer. Moreover the small average number of HBs between the water molecules themselves in the subcontact layer could lead to high in-plane diffusion coefficients.

            subject: 
                    @attributes: 
                        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: eng
                    topic: Two-dimensional materials
                    @attributes: 
                        lang: eng
                    topic: Aqueous ethanol solutions
                    @attributes: 
                        lang: eng
                    topic: Molecular simulations
                    @attributes: 
                        lang: eng
                    topic: Diffusion
                    @attributes: 
                        lang: eng
                    topic: Nanoconfinement
                    @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
            note: 
                Published
                8
                
Godkänd;2020;Nivå 0;2020-03-02 (alebob)

            name: 
                    @attributes: 
                        type: personal
                    namePart: 
                        Qin
                        Yao
                    role: 
                        roleTerm: aut
                    affiliation: College of Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering Nanjing Tech University
                    @attributes: 
                        type: personal
                    namePart: 
                        Zhao
                        Nana
                    role: 
                        roleTerm: aut
                    affiliation: College of Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering Nanjing Tech University
                    @attributes: 
                        type: personal
                    namePart: 
                        Zhu
                        Yudan
                    role: 
                        roleTerm: aut
                    affiliation: College of Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering Nanjing Tech University
                    @attributes: 
                        type: personal
                    namePart: 
                        Zhang
                        Yumeng
                    role: 
                        roleTerm: aut
                    affiliation: College of Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering Nanjing Tech University
                    @attributes: 
                        type: personal
                        authority: ltu
                    namePart: 
                        Gao
                        Qingwei
                    role: 
                        roleTerm: aut
                    affiliation: 
                        Luleå tekniska universitet
                        Energivetenskap
                        College of Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering Nanjing Tech University
                    nameIdentifier: 
                        qingao
                        0000-0003-4690-1229
                    @attributes: 
                        type: personal
                    namePart: 
                        Dai
                        Zhongyang
                    role: 
                        roleTerm: aut
                    affiliation: College of Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering Nanjing Tech University
                    @attributes: 
                        type: personal
                    namePart: 
                        You
                        Yajing
                    role: 
                        roleTerm: aut
                    affiliation: College of Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering Nanjing Tech University
                    @attributes: 
                        type: personal
                    namePart: 
                        Lu
                        Xiaohua
                    role: 
                        roleTerm: aut
                    affiliation: College of Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering Nanjing Tech University
            originInfo: 
                dateIssued: 2020
                publisher: Elsevier
            relatedItem: 
                @attributes: 
                    type: host
                titleInfo: 
                    title: Fluid Phase Equilibria
                identifier: 
                    0378-3812
                    1879-0224
                part: 
                    detail: 
                            @attributes: 
                                type: volume
                            number: 509
                            @attributes: 
                                type: artNo
                            number: 112452
            physicalDescription: 
                form: print
            typeOfResource: text