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This is the first of a two-part molecular dynamics (MD) study that examines the effects of temperature, pressure, and composition on the structure and properties of ten compositions in the system NaAlSiO 4 -SiO 2 . Results were obtained for collections of at least 1300 atoms at temperatures between 2500 and 4500 K, pressures of 2-5 GPa, and simulation durations on the order of 0.1 ns. Durations and numbers of particles are both about three times larger than for previous MD simulations on molten aluminosilicates. This study addresses experimental matters, including aspects of simulation methodology that affect the accuracy of atom trajectories (hence computed properties). These include N t  (total number of atoms in the MD box) and spatial resolution achieved in the interparticle force calculation. Static melt structures and their systematic variation with temperature and composition are also explored. In the second part (Stein and Spera, in preparation), the mechanism of diffusion is studied in detail, and MD-computed results for a variety of thermodynamic and transport properties are reported and related explicitly to melt structure.

Molecular dynamics simulations of liquids and glasses in the system NaAlSiO 4 -SiO 2 : Methodology and melt structures