Calculation of heat capacity temperature dependence of the lead oxysulfate lanarkite
AbstractIn the article the results of calculations of the thermodynamic functions of the natural lead oxysulfate – lanarkite – by methods of quantum chemistry and lattice dynamics theory are presented. This information are needed at non-ferrous metal hard-enriched oxidized ores treatment technological metods development. At present time reference thermodynamic data for lanarkite are incomplete or absent at all. For the calculations initially on the base of known crystallographic data the crystal structure of lanarkite was calculated with using of LADY software. After appropriate transformation of coordinates, obtained structure was calculated by MOPAC program package with using of semi-empirical method PM5 to obtain thermodynamic functions of the mineral (heat capacity and enthalpy change). Also the calculation of thermodynamic functions of the lanarkite was carried out with LADY by interatomic potentials method (heat capacity and entropy), and in accordance with additivity principle and Neumann-Kopp’s rule.
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