A molecular dynamics study of N–A–S–H gel with various Si/Al ratios

In this paper, the atomic structures of sodium aluminosilicate hydrate (N–A–S–H) gels with different Si/Al ratios are studied by molecular dynamics simulation. An N–A–S–H gel model was obtained from the polymerization of Si(OH)₄ and Al(OH)₃ monomers with the use of a reactive force field (ReaxFF). The simulated atomic...

A molecular dynamics study of N-A-S-H gel with various Si/Al ratios

The understanding of sodium aluminosilicate hydrate (N-A-S-H) gel is still limited due to its complex and amorphous structure. Recently, molecular dynamics simulation has provided a unique opportunity to better understand the structure of N-A-S-H gel from nanoscale. In this work, the N-A-S-H gel structure was obtained by simulating the...

A molecular dynamics study of N-A-S-H gel with various Si/Al ratios

The understanding of sodium aluminosilicate hydrate (N-A-S-H) gel is still limited due to its complex and amorphous structure. Recently, molecular dynamics simulation has provided a unique opportunity to better understand the structure of N-A-S-H gel from nanoscale. In this work, the N-A-S-H gel structure was obtained by simulating the...

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) and Al/Si ratios was modeled using MD...

A comparative study on the mechanical properties, autogenous shrinkage and cracking proneness of alkali-activated concrete and ordinary Portland cement concrete

This study aims to compare the developments of mechanical properties and autogenous shrinkage related properties of alkali-activated materials-based concrete (AC) and ordinary Portland cement-based concrete (OC) against curing age and degree of reaction. Temperature Stress Testing Machines are utilized to monitor the evolution of the internal...

Cracking Potential of Alkali-Activated Concrete Induced by Autogenous Shrinkage

Alkali activated concrete (AAC) has not received broader industry acceptance, one reason of which lies in the uncertainties in the durability against shrinkage and potential cracking. Many studies reported that AAC exhibit larger autogenous shrinkage than OPC concrete. However, it is unable to deduce that AAC should show higher cracking...