0000000000266754
AUTHOR
Francesco Princivalle
High-pressure crystal structure investigation of synthetic Fe2SiO4 spinel.
AbstractThe crystal structure of Fe2SiO4 spinel at room temperature was investigated at seven different pressures by X-ray diffraction, using a diamond anvil cell to examine the influence of Fe substitution on ringwoodite behaviour at high pressure. The results compared with those of a pure Mg endmember show that the substitution of Fe into the spinel structure causes only small changes in the compression rate of coordination polyhedra and the distortion of the octahedron. The data show that the compression rate for the octahedron and tetrahedron in (Mg,Fe)2SiO4 can be considered statistically equal for FeO6 and MgO6, as well as for SiO4 in both the endmembers. This shows why almost identic…
Pressure stability field of Mg-perovskite under deep mantle conditions: A topological approach based on Bader's analysis coupled with catastrophe theory
Abstract The pressure stability field of the Mg-perovskite phase was investigated by characterizing the evolution of the electron arrangement in the crystal. Ab initio calculations of the perovskite structures in the range 0–185 GPa were performed at the HF/DFT (Hartree-Fock/Density Functional Theory) exchange–correlation terms level. The electron densities, calculated throughout the ab-initio wave functions, were analysed by means of the Bader's theory, coupled with Thom's catastrophe theory. To the best of our knowledge the approach is used for the first time. The topological results show the occurrence of two topological anomalies at P~20 GPa and P~110 GPa which delineate the pressure ra…
Ordering kinetics in synthetic Mg(Al,Fe3+)2O4 spinels: Quantitative elucidation of the whole Al-Mg-Fe partitioning, rate constants, activation energies
A novel procedure, based on the application of the kinetics simulator Gepasi, has been successfully applied for modeling the cation ordering process in two synthetic Mg(Al2-yFe3+y)O4 spinels (y~ 0.39 and 0.54, samples F39 and F54, respectively). The kinetic profiles suggested a two-stage mechanism, with rapid inter-site exchange of Fe3+ with Mg followed by slow exchange of Al with Mg. The trial to apply the classical approaches, based on the explicit solutions of the differential equations corresponding to single-cation (Sha-Chappel model) or two-cation (Müller model) exchange reactions, proved not feasible in the whole time range, thus implying a lack of information about the exchange proc…
Olive mill wastewaters decontamination based on organo-nano-clay composites
Abstract Green composites for environmental applications were successfully prepared by intercalation of the biosurfactant Quillaja saponin onto montmorillonite mineral clay on varying pH and surfactant/clay ratio. Equilibrium adsorption isotherms were constructed and the system was characterized by performing TGA and XRD analyses. The efficiency of the surfactant-modified clay in the removal of the organic content present in olive mill wastewaters (OMW) was evaluated by means of spectrophotometric measurements. The interest for this cogent issue comes from the consideration that, despite their high pollutant content, OMW can be considered as a potential resource of several organic compounds…
The pressure-induced ringwoodite to Mg-perovskite and periclase post-spinel phase transition: a Bader’s topological analysis of the ab initio electron densities
In order to characterize the pressure-induced decomposition of ringwoodite (c-Mg2SiO4), the topological analysis of the electron density q(r), based upon the theory of atoms in molecules (AIM) developed by Bader in the framework of the catastrophe theory, has been performed. Calculations have been carried out by means of the ab initio CRYSTAL09 code at the HF/DFT level, using Hamiltonians based on the Becke- LYP scheme containing hybrid Hartree– Fock/density functional exchange–correlation terms. The equation of state at 0 K has been constructed for the three phases involved in the post-spinel phase transition (ringwoodite -> Mg-perovskite + periclase) occurring at the transition zone–lower…
A Raman spectroscopy study of the oxidation processes in synthetic chromite FeCr2O4
Abstract A crystal of synthetic chromite FeCr2O4 has been annealed in air at 700 °C for 50 days at room pressure in order to study physical-chemical changes. After the annealing treatment, Scanning Electron Microscopy (SEM) images of the polished surface of the sample showed areas of different composition. Detailed Raman mapping revealed that the annealed chromite undergoes an oxidation process, proceeding inwards from the outer surface and leading to the transformation of chromite to magnetite, and ultimately to hematite. The oxidation process also leads to the formation of trellis-like lines, arguably via stress-related mechanisms associated with the phase transformation and consequent vo…
Simultaneous Removal and Recovery of Metal Ions and Dyes from Wastewater through Montmorillonite Clay Mineral
The main objective of this work was to evaluate the potential of Montmorillonite nanoclay (Mt), readily and inexpensively available, for the simultaneous adsorption (and removal) of two classes of pollutants: metal ions and dyes. The attention was focused on two &ldquo