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Search results for: THERMOCHEMISTRY
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Thermochemistry of rare earth perovskites Na3xRE0.67−xTiO3 (RE = La, Ce)
PublicationHigh-temperature oxide melt solution calorimetry using sodium molybdate (3Na2O·4MoO3) solvent at 973 K was performed for the Na3xRE0.67−xTiO3 (RE = La, Ce) perovskite series. The enthalpies of formation of lanthanum perovskites from oxides (La2O3, Na2O, TiO2), are −107.25 ± 2.56, −93.83 ± 6.06, −80.68 ± 5.93, and −33.49 ± 4.26 kJ/mol and enthalpies of formation from elements are −1614.05 ± 5.37, −1596.44 ± 7.68, −1594.03 ± 7.58,...
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublicationThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
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Aleksandra Dorota Mielewczyk-Gryń dr hab. inż.
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Do Phenyl Substituents Affect the Properties of Azobenzocrown Derivatives?
PublicationNew products of photo- and thermal rearrangements of 19-membered azoxybenzocrown with phenyl substituents in benzene rings in the para positions to oligooxyethylene fragments are characterized. The yields of photochemical transformations depend on the solvent. Para-hydroxyazocrown is formed with yields over 50% in propan-2-ol. Ortho-hydroxyazobenzocrown is obtained with yields up to 70% in toluene/acetic acid mixture. Macrocyclic...