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 polymerization Si(OH)4 and Al(OH)3 monomers use a reactive force field (ReaxFF). The simulated structural features, such as bond length, angle, X-ray diffraction pattern structure in good accordance experimental results literature. Si–O–Al is found to be preferred over Si–O–Si according amount T–O–T angles distribution Si4(mAl). Pentacoordinate Al identified all models. It provides strong support current knowledge that pentacoordinate geopolymer does not only come raw material. Furthermore, analysis also show lower has more cross-linked compacted structure.