Abstract
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.
Highlights
Alkali-activation technology has been considered as a promising approach to transforms different wastes and industrial by-products into cement-free building materials
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
This study provides further insights into the adhesion mechanism of PVA fiber to C-(N-)A-S-H gel formed in activated slag/fly ash (AASF), which is valuable for the future development of PVA-based high-performance alkali-activated composites
Summary
Alkali-activation technology has been considered as a promising approach to transforms different wastes and industrial by-products into cement-free building materials. AAMs as binder material for concrete could maintain comparable mechanical properties and even better durability under different exposure conditions [6,7,8,9]. Among all AAMs, the ones based on blast furnace slag, class F fly ash, and their blends are most intensively studied due to the large quantity of annual production as well as the relatively stable chemical compositions of these two solid precursors [1,2,10,11]. Previous studies on the slag/fly ash-based AAMs system, or namely alkali-activated slag/fly ash (AASF), have focused on microstructure development, nature of reaction products as well as mechanical properties [12,13,14,15,16]. The application of AASF for engineering practices has been greatly promoted
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