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

dc.contributor.authorZhang, Shizhe
dc.contributor.authorDuque Redondo, Eduardo ORCID
dc.contributor.authorKostiuchenko, Albina
dc.contributor.authorSánchez Dolado, Jorge
dc.contributor.authorYe, Guang
dc.date.accessioned2021-07-19T11:34:04Z
dc.date.available2021-07-19T11:34:04Z
dc.date.issued2021-07
dc.identifier.citationCement And Concrete Research 145 : (2021) // Article ID 106452es_ES
dc.identifier.issn0008-8846
dc.identifier.issn1873-3948
dc.identifier.urihttp://hdl.handle.net/10810/52529
dc.description.abstractThis 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.es_ES
dc.description.sponsorshipThis 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 IT1246-19es_ES
dc.language.isoenges_ES
dc.publisherElsevieres_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subjectmolecular dynamicses_ES
dc.subjectadhesiones_ES
dc.subjectinterfacees_ES
dc.subjectPVAes_ES
dc.subjectalkali-activated materialses_ES
dc.subjectslages_ES
dc.subjectfly ashes_ES
dc.subjectC-S-Hes_ES
dc.subjectblast-furnace slages_ES
dc.subjectnanostructural characteristicses_ES
dc.subjectinterfacial propertieses_ES
dc.subjectfracture propertieses_ES
dc.subjectcrystal-structurees_ES
dc.subjectreaction-kineticses_ES
dc.subjectsilicate powderes_ES
dc.subjectcementes_ES
dc.titleMolecular Dynamics and Experimental Study on the Adhesion Mechanism of Polyvinyl Alcohol (PVA) Fiber in Alkali-Activated Slag/Fly Ashes_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holderThis is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0)es_ES
dc.rights.holderAtribución 3.0 España*
dc.relation.publisherversionhttps://www-sciencedirect-com.ehu.idm.oclc.org/science/article/pii/S0008884621001010?via%3Dihubes_ES
dc.identifier.doi10.1016/j.cemconres.2021.106452
dc.departamentoesQuímica físicaes_ES
dc.departamentoeuKimika fisikoaes_ES


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This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0)
Except where otherwise noted, this item's license is described as This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0)