Thermodynamic Properties of Potassium Oxide (K2O) Nanoparticles by Molecular Dynamics Simulations

V Guder and SS Dalgic, ACTA PHYSICA POLONICA A, 131, 490-494 (2017).

DOI: 10.12693/APhysPolA.131.490

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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