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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Detalles Bibliográficos
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
Descripción
Sumario: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.

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