Molecular dynamics and experimental study on the adhesion mechanism of polyvinyl alcohol (PVA) fiber in alkali-activated slag/fly ash

Journal Article · Thu Jul 15 04:00:00 EDT 2021 · Cement and Concrete Research

DOI:https://doi.org/10.1016/J.CEMCONRES.2021.106452· OSTI ID:23206277

Zhang, Shizhe ^[1]; Duque-Redondo, Eduardo ^[2]; Kostiuchenko, Albina ^[1]; Ye, Guang ^[1]

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1. Microlab, Section Materials and Environment, Department of Materials, Mechanics, Management and Design, Faculty of Civil Engineering and Geosciences, Delft University of Technology, Stevinweg 1, 2628 CN, Delft (Netherlands)
2. Molecular Spectroscopy Laboratory, Department of Physical Chemistry, University of the Basque Country UPV/EHU, Aptdo. 664, 48080 Bilbao (Spain)

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.

• OSTI ID: 23206277
• Journal Information: Cement and Concrete Research, Journal Name: Cement and Concrete Research Vol. 145; ISSN 0008-8846; ISSN CCNRAI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADHESION
ADSORPTION
CHEMICAL BONDS
DETECTION
DISTRIBUTION
ENTHALPY
FIBERS
FLY ASH
GELS
MOLECULAR DYNAMICS METHOD
PVA
SIMULATION
SLAGS