In this work, we present an atomistic model to simulate the structural and some thermodynamic properties of biomaterials as a test case of grossular glass-ceramics. The potential model used in our simulations included short range Born-Mayer type forces and long-range Coulomb interactions. We modelled the atomistic structure of grossular using the different structural optimization methods in conjunction with molecular dynamics simulations. The calculated values of the lattice constant, bulk modulus, elastic constants and cohesive energy are in reasonable agreement with experimental measurements and previous data. The melting point of grossular produced from a volume of the heating process is in a good agreement with literature. Comparison of the predictions of partial pair distribution functions and available experimental data shows that this model has simulated the liquid structure of grossular reasonably well.
Potassium oxide (K₂O) is a reagent for testing the presence of other compounds in chemical reactions. It is also used in compounding cement and in glass making. However properties of K₂O in nanoscale are still unclear. In this work, thermodynamic properties of spherical K₂O nanoparticles have been investigated. Size dependent cohesive energy, melting point and glass transition temperature have been computed for different sizes of K₂O nanoparticles by molecular dynamics simulations. Thermal expansion coefficients of nanoparticles at zero pressure and various temperatures have been also calculated. Melting point depression for K₂O nanoparticles was determined. The significant change in cohesive energy was obtained for particles smaller than 5.4 nm. The presented model is successful in understanding the size-dependent thermodynamics of spherical K₂O nanoparticles. Theoretical investigations of the thermal properties of K₂O nanoparticles have not been presented previously.
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