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    Molecular Structural Characterization and Bond-Breakage Investigation of Calcium Silicate Hydrate Gel Intercalated by Ionized Surfactants Subjected to Uniaxial Tensile Deformation

    Source: Journal of Materials in Civil Engineering:;2022:;Volume ( 034 ):;issue: 007::page 04022127
    Author:
    Dawei Sun
    ,
    Mingzhang Lan
    ,
    Ziming Wang
    ,
    Zherui Chen
    ,
    Yufeng Cai
    ,
    Suping Cui
    ,
    Yali Wang
    ,
    Zhiyong Wang
    DOI: 10.1061/(ASCE)MT.1943-5533.0004265
    Publisher: ASCE
    Abstract: The wide application of surfactants in cement-based materials requires the understanding of the influence of surfactants on the structure and properties of C–S–H gel. In this study, cation surfactants (CTAB) and anion surfactants (SDS) in ionized type are successfully intercalated into C–S–H gel, generating different molecular models through molecular dynamics simulation. Systematic analysis and quantitative description were performed on the molecular structures, bonding properties together with deformation and fracture mechanisms. It was found that the majority of Br– ionized from CTAB could interact with Ca_interl, forming Br-−Ca_interl bonds. Smaller Na+ ionized from SDS could bond with both O_bri and O_nbri atoms, while O– and O atoms in SDS anions could interact with Ca_interl atoms as well. It is noteworthy that the intercalation of CTAB into C–S–H gel promotes the diffusion of water molecules, whereas the intercalation of SDS into C–S–H gel inhibits the diffusion of water molecules. Uniaxial tensile simulation results reveal that the breakage of both H_water–O_water hydrogen bonds and Ca_interl–O_water bonds dominates the failure process of CTAB/C–S–H gel, while the breakage of H_water–O_water hydrogen bonds governs the fracture of SDS/C–S–H gel.
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      Molecular Structural Characterization and Bond-Breakage Investigation of Calcium Silicate Hydrate Gel Intercalated by Ionized Surfactants Subjected to Uniaxial Tensile Deformation

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    http://yetl.yabesh.ir/yetl1/handle/yetl/4286485
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    • Journal of Materials in Civil Engineering

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    contributor authorDawei Sun
    contributor authorMingzhang Lan
    contributor authorZiming Wang
    contributor authorZherui Chen
    contributor authorYufeng Cai
    contributor authorSuping Cui
    contributor authorYali Wang
    contributor authorZhiyong Wang
    date accessioned2022-08-18T12:21:31Z
    date available2022-08-18T12:21:31Z
    date issued2022/04/22
    identifier other%28ASCE%29MT.1943-5533.0004265.pdf
    identifier urihttp://yetl.yabesh.ir/yetl1/handle/yetl/4286485
    description abstractThe wide application of surfactants in cement-based materials requires the understanding of the influence of surfactants on the structure and properties of C–S–H gel. In this study, cation surfactants (CTAB) and anion surfactants (SDS) in ionized type are successfully intercalated into C–S–H gel, generating different molecular models through molecular dynamics simulation. Systematic analysis and quantitative description were performed on the molecular structures, bonding properties together with deformation and fracture mechanisms. It was found that the majority of Br– ionized from CTAB could interact with Ca_interl, forming Br-−Ca_interl bonds. Smaller Na+ ionized from SDS could bond with both O_bri and O_nbri atoms, while O– and O atoms in SDS anions could interact with Ca_interl atoms as well. It is noteworthy that the intercalation of CTAB into C–S–H gel promotes the diffusion of water molecules, whereas the intercalation of SDS into C–S–H gel inhibits the diffusion of water molecules. Uniaxial tensile simulation results reveal that the breakage of both H_water–O_water hydrogen bonds and Ca_interl–O_water bonds dominates the failure process of CTAB/C–S–H gel, while the breakage of H_water–O_water hydrogen bonds governs the fracture of SDS/C–S–H gel.
    publisherASCE
    titleMolecular Structural Characterization and Bond-Breakage Investigation of Calcium Silicate Hydrate Gel Intercalated by Ionized Surfactants Subjected to Uniaxial Tensile Deformation
    typeJournal Article
    journal volume34
    journal issue7
    journal titleJournal of Materials in Civil Engineering
    identifier doi10.1061/(ASCE)MT.1943-5533.0004265
    journal fristpage04022127
    journal lastpage04022127-13
    page13
    treeJournal of Materials in Civil Engineering:;2022:;Volume ( 034 ):;issue: 007
    contenttypeFulltext
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    DSpace software copyright © 2002-2015  DuraSpace
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