Molecular dynamics study of a macromolecular model of hydrous sodium aluminosilicate geopolymer with charge balancing by extra-structural aluminum for prediction of its properties

Geopolymer is a material with unique properties and has various uses. This substance is mainly amorphous, and its qualitative characteristics are related to its binder phase that is called the hydrous sodium aluminosilicate geopolymer. The molecular structural model of this geopolymer includes Q4(4Al),Q4(3Al),Q4(2Al), and Q4(1Al)Si units, which have been balanced in terms of electric charge by extra-framework Al and Na+ ions. In this study, we calculated the density, Young's modulus, and RDF curve of the geopolymer from the molecular dynamics simulation. The results of the simulation were in good agreement with the results of the laboratory obtained from several studies.