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Full-Text Articles in Physical Sciences and Mathematics
An Indirect Model For Sintering Thermodynamics, Yüksel Sarikaya, Müşerref Önal
An Indirect Model For Sintering Thermodynamics, Yüksel Sarikaya, Müşerref Önal
Turkish Journal of Chemistry
A model was proposed and used to calculated the changes in enthalpy $(\Delta H^{o})$, entropy $(\Delta S^{o}),$ and Gibbs energy $(\Delta G^{o})$, as well as equilibrium constant $(K)$ relating to the sintering of alumina compacts. Specific nanopore volume $(V)$ of the compacts was assumed as a thermodynamic variable. A hypothetical equilibrium constant $(K_{h})$ and corresponding Gibbs energy $(\Delta G_{h}^{o})$ were calculated depending on the $V$ value measured after each sintering. The thermodynamic relationships with the SI units were respectively evaluated for the initial-stage $(i)$ sintering between 1000 and 1200 $^{\circ}$C and final-stage $(f)$ sintering between 1200 and 1600 $^{\circ}$C in …
Density Functional Study Of The Structure And Water Adsorption Activity Of An Al$_{30}$O$_{30}$ Star-Shaped Alumina Nanocage, Mehdi Zamani
Density Functional Study Of The Structure And Water Adsorption Activity Of An Al$_{30}$O$_{30}$ Star-Shaped Alumina Nanocage, Mehdi Zamani
Turkish Journal of Chemistry
Molecular and electronic structures of a novel Al$_{30}$O$_{30}$ star-shaped alumina nanocage (SANC) were studied using the recently developed CAM-B3LYP density functional method. Comparison of the stretching vibrational modes of this compound with the corresponding modes related to an Al$_{20}$O$_{30}$ perfect cage and Al$_{50}$O$_{75}$ tubular alumina nanomaterials showed a shift to lower frequencies, while the bending modes moved to higher frequencies. The highest occupied molecular orbital (HOMO) of the SANC had 65% nonbonding character, whereas the lowest unoccupied molecular orbital (LUMO) was 72% antibonding. The HOMO and LUMO of the SANC arose mostly from Al 3s and 2p atomic orbitals. The …