Computational prediction of the pattern of thermal gravimetry data for the thermal decomposition of calcium oxalate monohydrate |
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Authors: | J Błażejowski B Zadykowicz |
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Institution: | 1. Faculty of Chemistry, University of Gdańsk, J. Sobieskiego 18, 80-952, Gdańsk, Poland
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Abstract: | The multistep decomposition of CaC2O4·H2O in the gaseous phase was explored at the MP2/cc-pVDZ level of theory. As a result, the structure and energy of the entities occurring at stationary points along the reaction pathway were determined. Statistical thermodynamics routines were used to obtain thermal energies/enthalpies and entropies. The results demonstrated the consecutive release of H2O, CO and CO2 from the substrate with increasing temperature. Moreover, the application of thermodynamic and kinetic characteristics to relevant phenomenological relationships enabled the decomposition pattern in equilibrium and non-equilibrium conditions to be predicted. The forecast patterns qualitatively match the experimental thermal gravimetry data. This study supplies much important information on the molecular changes taking place in a stoichiometric unit of calcium oxalate monohydrate during continuous heating |
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