Molecular Structural Characterization and Bond-Breakage Investigation of Calcium Silicate Hydrate Gel Intercalated by Ionized Surfactants Subjected to Uniaxial Tensile DeformationSource: Journal of Materials in Civil Engineering:;2022:;Volume ( 034 ):;issue: 007::page 04022127Author:Dawei Sun
,
Mingzhang Lan
,
Ziming Wang
,
Zherui Chen
,
Yufeng Cai
,
Suping Cui
,
Yali Wang
,
Zhiyong Wang
DOI: 10.1061/(ASCE)MT.1943-5533.0004265Publisher: 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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contributor author | Dawei Sun | |
contributor author | Mingzhang Lan | |
contributor author | Ziming Wang | |
contributor author | Zherui Chen | |
contributor author | Yufeng Cai | |
contributor author | Suping Cui | |
contributor author | Yali Wang | |
contributor author | Zhiyong Wang | |
date accessioned | 2022-08-18T12:21:31Z | |
date available | 2022-08-18T12:21:31Z | |
date issued | 2022/04/22 | |
identifier other | %28ASCE%29MT.1943-5533.0004265.pdf | |
identifier uri | http://yetl.yabesh.ir/yetl1/handle/yetl/4286485 | |
description 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. | |
publisher | ASCE | |
title | Molecular Structural Characterization and Bond-Breakage Investigation of Calcium Silicate Hydrate Gel Intercalated by Ionized Surfactants Subjected to Uniaxial Tensile Deformation | |
type | Journal Article | |
journal volume | 34 | |
journal issue | 7 | |
journal title | Journal of Materials in Civil Engineering | |
identifier doi | 10.1061/(ASCE)MT.1943-5533.0004265 | |
journal fristpage | 04022127 | |
journal lastpage | 04022127-13 | |
page | 13 | |
tree | Journal of Materials in Civil Engineering:;2022:;Volume ( 034 ):;issue: 007 | |
contenttype | Fulltext |