Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash

This paper aims to study the adhesion mechanism of polyvinyl alcohol (PVA) fiber within alkali-activated slag/fly ash (AASF) matrix using molecular dynamics (MD) simulation in combination with systematic experimental characterization. The adhesion of PVA to C-(N-)A-S-H gel with different Ca/(Si+Al)...

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Autores: Zhang, Shizhe, Duque Redondo, Eduardo, Kostiuchenko, Albina, Sánchez Dolado, Jorge, Ye, Guang
Tipo de recurso: artículo
Fecha de publicación:2021
País:España
Institución:Universidad del País Vasco
Repositorio:Addi. Archivo Digital para la Docencia y la Investigación
OAI Identifier:oai:addi.ehu.eus:10810/52529
Acceso en línea:http://hdl.handle.net/10810/52529
Access Level:acceso abierto
Palabra clave:molecular dynamics
adhesion
interface
PVA
alkali-activated materials
slag
fly ash
C-S-H
blast-furnace slag
nanostructural characteristics
interfacial properties
fracture properties
crystal-structure
reaction-kinetics
silicate powder
cement
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spelling Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly AshZhang, ShizheDuque Redondo, EduardoKostiuchenko, AlbinaSánchez Dolado, JorgeYe, Guangmolecular dynamicsadhesioninterfacePVAalkali-activated materialsslagfly ashC-S-Hblast-furnace slagnanostructural characteristicsinterfacial propertiesfracture propertiescrystal-structurereaction-kineticssilicate powdercementThis paper aims to study the adhesion mechanism of polyvinyl alcohol (PVA) fiber within alkali-activated slag/fly ash (AASF) matrix using molecular dynamics (MD) simulation in combination with systematic experimental characterization. The adhesion of PVA to C-(N-)A-S-H gel with different Ca/(Si+Al) and Al/Si ratios was modeled using MD simulation, with the related adsorption enthalpy calculated and the adhesion mechanism explored. The experimentally attained chemical bonding energy of PVA fiber in AASF coincides well with the simulation results. In both cases, the adhesion enhances primarily with increasing Ca/(Si+Al) ratio of C-(N-)A-S-H gel. Additionally, MD simulation indicates preferential element distributions of Ca around PVA molecule, which was confirmed experimentally by the detection of the Ca-rich C-(N-)A-S-H gel in the interfacial transition zone (ITZ). This study provides further insights into the adhesion mechanism of PVA fiber to C-(N-)A-S-H gel formed in AASF, which is particularly valuable for the future development of PVA-based high-performance alkali-activated composites.This research was carried out in Microlab, Delft University of Technology and is financially supported by the Netherlands Organisation for Scientific Research (NWO), Grant No. 729.001.013, and National Natural Science Foundation of China (NSFC), Grant No. 5151101050. The molecular dynamics simulations were performed using the i2basque computing resources. Eduardo Duque-Redondo acknowledges the DIPC and Basque Government Postdoctoral Fellowships. Jorge S. Dolado acknowledges SKKB as the supporting foundation, along with the Gobierno Vasco-UPV/EHU project IT1246-19Elsevier202120212021info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10810/52529reponame:Addi. Archivo Digital para la Docencia y la Investigacióninstname:Universidad del País VascoIngléshttps://www-sciencedirect-com.ehu.idm.oclc.org/science/article/pii/S0008884621001010?via%3Dihubinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/es/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0)Atribución 3.0 Españaoai:addi.ehu.eus:10810/525292026-06-18T09:23:17Z
dc.title.none.fl_str_mv Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash
title Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash
spellingShingle Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash
Zhang, Shizhe
molecular dynamics
adhesion
interface
PVA
alkali-activated materials
slag
fly ash
C-S-H
blast-furnace slag
nanostructural characteristics
interfacial properties
fracture properties
crystal-structure
reaction-kinetics
silicate powder
cement
title_short Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash
title_full Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash
title_fullStr Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash
title_full_unstemmed Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash
title_sort Molecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ash
dc.creator.none.fl_str_mv Zhang, Shizhe
Duque Redondo, Eduardo
Kostiuchenko, Albina
Sánchez Dolado, Jorge
Ye, Guang
author Zhang, Shizhe
author_facet Zhang, Shizhe
Duque Redondo, Eduardo
Kostiuchenko, Albina
Sánchez Dolado, Jorge
Ye, Guang
author_role author
author2 Duque Redondo, Eduardo
Kostiuchenko, Albina
Sánchez Dolado, Jorge
Ye, Guang
author2_role author
author
author
author
dc.subject.none.fl_str_mv molecular dynamics
adhesion
interface
PVA
alkali-activated materials
slag
fly ash
C-S-H
blast-furnace slag
nanostructural characteristics
interfacial properties
fracture properties
crystal-structure
reaction-kinetics
silicate powder
cement
topic molecular dynamics
adhesion
interface
PVA
alkali-activated materials
slag
fly ash
C-S-H
blast-furnace slag
nanostructural characteristics
interfacial properties
fracture properties
crystal-structure
reaction-kinetics
silicate powder
cement
description This paper aims to study the adhesion mechanism of polyvinyl alcohol (PVA) fiber within alkali-activated slag/fly ash (AASF) matrix using molecular dynamics (MD) simulation in combination with systematic experimental characterization. The adhesion of PVA to C-(N-)A-S-H gel with different Ca/(Si+Al) and Al/Si ratios was modeled using MD simulation, with the related adsorption enthalpy calculated and the adhesion mechanism explored. The experimentally attained chemical bonding energy of PVA fiber in AASF coincides well with the simulation results. In both cases, the adhesion enhances primarily with increasing Ca/(Si+Al) ratio of C-(N-)A-S-H gel. Additionally, MD simulation indicates preferential element distributions of Ca around PVA molecule, which was confirmed experimentally by the detection of the Ca-rich C-(N-)A-S-H gel in the interfacial transition zone (ITZ). This study provides further insights into the adhesion mechanism of PVA fiber to C-(N-)A-S-H gel formed in AASF, which is particularly valuable for the future development of PVA-based high-performance alkali-activated composites.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10810/52529
url http://hdl.handle.net/10810/52529
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://www-sciencedirect-com.ehu.idm.oclc.org/science/article/pii/S0008884621001010?via%3Dihub
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/es/
Atribución 3.0 España
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/es/
Atribución 3.0 España
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Addi. Archivo Digital para la Docencia y la Investigación
instname:Universidad del País Vasco
instname_str Universidad del País Vasco
reponame_str Addi. Archivo Digital para la Docencia y la Investigación
collection Addi. Archivo Digital para la Docencia y la Investigación
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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