Effects of Si/Al ratio on structure, modulus of elasticity, and density in N-A-S-H geopolymer: a molecular dynamics simulation based on novel macromolecular model.

The Si/Al ratio is of special importance in the structure of geopolymers and its change in structure causes geopolymers to show different properties. This study is based on the proposed macromolecular model taken from recent laboratory studies of the N-A-S-H geopolymer structure and is balanced in terms of electric charge with Na ions and aluminum atoms outside the structure. Macromolecular models were made with different ratios of Si/Al equal to 1, 2.16, and 3. Using classical molecular dynamics simulations, the results of Young's modulus, density, and radial distribution function of different Si/Al ratios were compared and the results were in good agreement with the available experimental data. This data is mandatory, please provide.