Influence of interatomic potential and simulation procedures on the structures and properties of sodium aluminosilicate glasses from molecular dynamics simulations

•Effect of cooling rate and system size on the structural features of Na2O-Al2O3-SiO2 glass examined with MD simulations using two types of potentials.•Neutron and X-ray diffraction of the glass were measured and used to validate the models generated from MD.•In addition to regular NVT and NPT cooling, the QSQ method for glass formation with the two potential were investigated.•Protocols for simulations of glass structures with various parameters from potential to simulation procedures were recommended based on the results. The effects of various simulation parameters such as interatomic potential, cooling rate, system size, and glass-formation procedures on the short and medium range structures of sodium aluminosilicate glasses were investigated using molecular dynamics simulations. Two widely used interatomic potentials: a fixed-charge pair-wise potential and a diffusive charge reactive potential (DCRP) were investigated. To provide validation of the simulation results, high energy X-ray and neutron diffraction studies of the sodium aluminosilicate glasses were performed. The results show that the reactive potential provides reasonable structures consistent with those from the fixed charge potentials and experiments. But the fixed charge potential is more robust in various glass forming procedures such as constant pressure, constant volume, and the QSQ method, while DCRP is more sensitive to the ensemble choice and thermal history. The DCRP potential, however, has the advantage to allow study glass-water interactions and interfacial behaviors.