scholarly journals Crystal-chemistry and short-range order of fluoro-edenite and fluoro-pargasite: a combined X-ray diffraction and FTIR spectroscopic approach

2014 ◽  
Vol 78 (2) ◽  
pp. 293-310 ◽  
Author(s):  
G. Della Ventura ◽  
F. Bellatreccia ◽  
F. Cámara ◽  
R. Oberti
Keyword(s):  
Crystal Chemistry ◽  
Divalent Cations ◽  
Bond Distance ◽  
X Ray Diffraction ◽  
Double Chain ◽  
Distance Analysis ◽  
Three Samples ◽  
Two Samples ◽  
Shortrange Order ◽  
Array Imaging

AbstractThis study addresses the crystal chemistry of a set of five samples of F-rich amphiboles from the Franklin marble (USA), using a combination of microchemical (Electron microprobe analysis (EMPA)), single-crystal refinement (SREF) and Fourier transform infrared (FTIR) spectroscopy methods. The EMPA data show that three samples fall into the compositional field of fluoro-edenite (Hawthorne et al., 2012), whereas two samples are enriched in high-charged C cations and – although very close to theCR3+boundary – must be classified as fluoro-pargasite. Magnesium is by far the dominant C cation, Ca is the dominant B cation (withBNa in the range 0.00−0.05 a.p.f.u., atoms per formula unit) and Na is the dominant A cation, withA☐ (vacancy) in the range 0.07−0.21 a.p.f.u.;WF is in the range 1.18−1.46 a.p.f.u. SREF data show that: TAl is completely ordered at the T(1) site; theM(1) site is occupied only by divalent cations (Mg and Fe2+);CAl is disordered between theM(2) andM(3) sites;ANa is ordered at the A(m) site, as expected in F-rich compositions. The FTIR spectra show a triplet of intense and sharp components at ~3690, 3675 and 3660 cm−1, which are assigned to the amphibole and the systematic presence of two very broad absorptions at 3560 and 3430 cm−1. These latter are assigned, on the basis of polarized measurements and FPA (focal plane array) imaging, to chlorite-type inclusions within the amphibole matrix. Up to eight components can be fitted to the spectra; band assignment based on previous literature on similar compositions shows thatCAl is disordered over theM(2) andM(3) sites, thus supporting the SREF conclusions based on the <M−O> bond distance analysis. The measured frequencies of all components are typical of O−H groups pointing towards Si−O(7)−Al tetrahedral linkages, thus allowing characterization of the SRO (shortrange- order) ofTAl in the double chain. Accordingly, the spectra show that in the fluoro-edenite/ pargasite structure, the T cations, Si and Al, are ordered in such a way that Si−O(7)−Si linkages regularly alternate with Si−O(7)−Al linkages along the double chain.

scholarly journals Mineralogical characterization and beneficiation study of kaolin from Equador (RN) and Junco do Seridó (PB) to increase the brightness index

Cerâmica ◽  
2017 ◽  
Vol 63 (367) ◽  
pp. 369-375 ◽  
Author(s):  
V. M. J. S. Campos ◽  
L. C. Bertolino ◽  
O. C. Alves
Keyword(s):  
Magnetic Separation ◽  
Iron Oxides ◽  
Sodium Dithionite ◽  
Production Costs ◽  
X Ray Diffraction ◽  
Paramagnetic Resonance ◽  
Mineralogical Characterization ◽  
X Ray ◽  
Three Samples ◽  
Two Samples

Abstract Kaolin is a rock composed mainly of kaolinite. It is used in many industrial segments, such as paper and ceramics. However, for these uses it is necessary to submit the ore to appropriate beneficiation, which generally involves magnetic separation and chemical bleaching, aiming to remove iron oxide and hydroxide, raising brightness index. This work reports the mineralogical characterization and analysis of the beneficiation of three samples of kaolin, two from Equador (Rio Grande do Norte - RN) and the third from Junco do Seridó (Paraíba - PB). The samples were submitted to granulometric classification in sieve of 44 μm, magnetic separation in a magnetic induction of 14000 gauss, and chemical bleaching with sodium dithionite during 240 min. The processes were divided into two beneficiation routes. X-ray diffraction, chemical analysis by X-ray fluorescence and scanning electron microscopy were used for mineralogical characterization of the ore and measurement of the brightness index, while electron paramagnetic resonance was applied to study the variation of iron oxides and hydroxides during beneficiation. The results indicate that just 30 min of chemical bleaching without magnetic separation was sufficient to increase the brightness index from 78.2 to 90.2% and from 91.3 to 95.7% in the two samples from Equador (RN) and from 86.9 to 90.4% in the sample from Junco do Seridó (PB). The magnetic separation, although causing a small increase in the brightness index, was inefficient for removal of iron oxides and hydroxides. The results indicated no need for using magnetic separation in plants for beneficiation of kaolin from these two locations, providing the reduction of production costs allowing better exploitation of the ore.

scholarly journals Tetrahedrite-(Hg), a new ‘old’ member of the tetrahedrite group

2020 ◽  
Vol 84 (4) ◽  
pp. 584-592 ◽  
Author(s):  
Cristian Biagioni ◽  
Jiří Sejkora ◽  
Silvia Musetti ◽  
Dalibor Velebil ◽  
Marco Pasero
Keyword(s):  
Bond Distance ◽  
New Mineral ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Quartz Veins ◽  
New Mineral Species ◽  
Two Samples ◽  
Ore Mineralogy ◽  
Reflectance Data

AbstractTetrahedrite-(Hg), Cu6(Cu4Hg2)Sb4S13, has been approved as a new mineral species using samples from Buca della Vena mine (hereafter BdV), Italy, Jedová hora (Jh), Czech Republic and Rožňava (R), Slovakia. It occurs as anhedral grains or as tetrahedral crystals, black in colour, with metallic lustre. At BdV it is associated with cinnabar and chalcostibite in dolomite veins. At Jh, tetrahedrite-(Hg) is associated with baryte and chalcopyrite in quartz–siderite–dolomite veins; at R it is associated with quartz in siderite–quartz veins. Tetrahedrite-(Hg) is isotropic, greyish-white in colour, with creamy tints. Minimum and maximum reflectance data for Commission on Ore Mineralogy wavelengths in air (BdV sample), R in %) are 32.5 at 420 nm; 32.9 at 546 nm; 33.2 at 589 nm; and 30.9 at 650 nm. Chemical formulae of the samples studied, recalculated on the basis of 4 (As + Sb + Bi) atoms per formula unit, are: (Cu9.44Ag0.07)Σ9.51(Hg1.64Zn0.36Fe0.06)Σ2.06Sb4(S12.69Se0.01)Σ12.70 (BdV), Cu9.69(Hg1.75Fe0.25Zn0.06)Σ2.06(Sb3.94As0.06)S12.87 (Jh) and (Cu9.76Ag0.04) Σ9.80(Hg1.83Fe0.15Zn0.10)Σ2.08(Sb3.17As0.58Bi0.25)S13.01 (R). Tetrahedrite-(Hg) is cubic, I$\overline 4 $3m, with a = 10.5057(8) Å, V = 1159.5(3) Å3 and Z = 2 (BdV). Unit-cell parameters for the other two samples are a = 10.4939(1) Å and V = 1155.61(5) Å3 (Jh) and a = 10.4725(1) Å and V = 1148.55(6) Å3 (R). The crystal structure of tetrahedrite-(Hg) has been refined by single-crystal X-ray diffraction data to a final R1 = 0.019 on the basis of 335 reflections with Fo > 4σ(Fo) and 20 refined parameters. Tetrahedrite-(Hg) is isotypic with other members of the tetrahedrite group. Mercury is hosted at the tetrahedrally coordinated M(1) site, along with minor Zn and Fe. The occurrence of Hg at this position agrees both with the relatively large M(1)–S(1) bond distance (2.393 Å) and the refined site scattering. Previous occurrences of Hg-rich tetrahedrite and tetrahedrite-(Hg) are reviewed, and its relations with other Hg sulfosalts are discussed.

Computational Evidences of Phytochemical Mediated Disruption of PLpro Driven Replication of SARS-CoV-2: A Therapeutic Approach Against COVID-19

2020 ◽  
Vol 21 ◽  
Author(s):  
Acharya Balkrishna ◽  
Rashmi Mittal ◽  
Vedpriya Arya
Keyword(s):  
Molecular Docking ◽  
Md Simulation ◽  
Bond Distance ◽  
Immunological Response ◽  
Docking Study ◽  
Receptor Interaction ◽  
Molecular Docking Study ◽  
Replication Process ◽  
Stable Conformation ◽  
Distance Analysis

Background:: COVID-19 caused by SARS-CoV-2 has been declared as global pandemic by WHO. Comprehensive analysis of this unprecedented outbreak may help to fight against the disease and may play a pivotal role in decreasing the mortality rate linked with it. Papain like protease (PLpro), a multifunctional polyprotein facilitates the replication of SARS-CoV-2 and evades it from the host immunological response by antagonizing cytokines, interferons and may be considered as potential drug target to combat the current pandemic. Methods:: Natural moieties obtained from medicinal plants were analysed for their potency to target PLpro of SARS-CoV-2 by molecular docking study and were compared with synthetic analogs named as remdesivir, chloroquine and favipiravir. The stability of complexes of top hits was analysed by MD Simulation and interaction energy was calculated. Furthermore, average RMSD values were computed and deepsite ligand binding pockets were predicted using Play Molecule. Drug like abilities of these moieties were determined using ADMET and bond distance between the ligand and active site was assessed to predict the strength of interaction. Results:: Nimbocinol (-7.6 Kcal/mol) and sage (-7.3 Kcal/mol) exhibited maximum BA against PLpro SARS-CoV-2 as evident from molecular docking study which was found to be even better than remdesivir (-6.1 Kcal/mol), chloroquine (-5.3 Kcal/mol) and favipiravir (-5.7 Kcal/mol). Both nimbocinol-PLpro and sage-PLpro SARS-CoV-2 complex exhibited stable conformation during MD Simulation of 101ns at 310 K and potential, kinetic and electrostatic interaction energies were computed which was observed to be concordant with results of molecular docking study. RMSD average values were found to be 0.496 ± 0.015 Å and 0.598 ± 0.023 Å for nimbocinol and sage respectively thus revealing that both the deviation and fluctuations during MD Simulation were observed to be least. Deepsite prediction disclosed that both compounds occupied cryptic pockets in receptor and non-bond distance analysis revealed the formation of hydrogen bonds during ligand-receptor interaction. ADMET exploration further validated the drug like properties of these compounds. Conclusion:: Present study revealed that active constituents of Azadirachta indica and Salvia officinalis can be potentially used to target SARS-CoV-2 by hindering its replication process.

scholarly journals Biosystematic Study on Some Egyptian Species of Astragalus L. (Fabaceae)

Agriculture ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 125
Author(s):  
Monier M. Abd El-Ghani ◽  
Ashraf S. A. El-Sayed ◽  
Ahmed Moubarak ◽  
Rabab Rashad ◽  
Hala Nosier ◽  
...  
Keyword(s):  
Genetic Relationships ◽  
Dna Barcode ◽  
Plant Morphology ◽  
Its Region ◽  
Its2 Region ◽  
Whole Plant ◽  
Three Samples ◽  
Two Samples ◽  
Region 10 ◽  
Unique Banding Pattern

Astragalus L. is one of the largest angiosperm complex genera that belongs to the family Fabaceae, subfamily Papilionoideae or Faboideae under the subtribe Astragalinae of the tribe Galegeae. The current study includes the whole plant morphology, DNA barcode (ITS2), and molecular marker (SCoT). Ten taxa representing four species of Astragalus were collected from different localities in Egypt during the period from February 2018 to May 2019. Morphologically, identification and classification of collected Astragalus plants occurred by utilizing the light microscope, regarding the taxonomic revisions of the reference collected Astragalus specimens in other Egyptian Herbaria. For molecular validation, ten SCoT primers were used in this study, producing a unique banding pattern to differentiate between ten samples of Astragalus taxa which generated 212 DNA fragments with an average of 12.2 bands per 10 Astragalus samples, with 8 to 37 fragments per primer. The 212 fragments amplified were distributed as 2 monomorphic bands, 27 polymorphic without unique bands, 183 unique bands (210 Polymorphic with unique bands), and ITS2 gene sequence was showed as the optimal barcode for identifying Astragalus L. using BLAST searched on NCBI database, and afterward, analyzing the chromatogram for ITS region, 10 samples have been identified as two samples representing A. hauarensis, four samples representing A. sieberi, three samples representing A. spinosus and one sample representing A. vogelii. Based on the ITS barcode, A. hauarensis RMG1, A. hauarensis RMG2, A. sieberi RMG1, A. sieberi RMG2, A. sieberi RMG3, A. sieberi RMG4, A. spinosus RMG1, A. spinosus RMG2, A. spinosus RMG3, A. vogelii RMG were deposited into GenBank with accession # MT367587.1, MT367591.1, MT367593.1, MT367585.1, MT367586.1, MT367588.1, MT160347.1, MT367590.1, MT367589.1, MT367592.1, respectively. These results indicated the efficiency of SCoT markers and ITS2 region in identifying and determining genetic relationships between Astragalus species.

scholarly journals A Comparison of the Composition of Selected Commercial Sandalwood Oils with the International Standard

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2249
Author(s):  
Malgorzata Kucharska ◽  
Barbara Frydrych ◽  
Wiktor Wesolowski ◽  
Jadwiga A. Szymanska ◽  
Anna Kilanowicz
Keyword(s):  
Mass Spectrometry Analysis ◽  
Santalum Album ◽  
Benzyl Benzoate ◽  
Spectrometry Analysis ◽  
Correct Information ◽  
Three Samples ◽  
Two Samples ◽  
High Street ◽  
Chromatographic Profile ◽  
Sandalwood Oil

Sandalwood oils are highly desired but expensive, and hence many counterfeit oils are sold in high street shops. The study aimed to determine the content of oils sold under the name sandalwood oil and then compare their chromatographic profile and α- and β santalol content with the requirements of ISO 3518:2002. Gas chromatography with mass spectrometry analysis found that none of the six tested “sandalwood” oils met the ISO standard, especially in terms of α-santalol content. Only one sample was found to contain both α- and β-santalol, characteristic of Santalum album. In three samples, valerianol, elemol, eudesmol isomers, and caryophyllene dominated, indicating the presence of Amyris balsamifera oil. Another two oil samples were found to be synthetic mixtures: benzyl benzoate predominating in one, and synthetic alcohols, such as javanol, polysantol and ebanol, in the other. The product label only gave correct information in three cases: one sample containing Santalum album oil and two samples containing Amyris balsamifera oil. The synthetic samples described as 100% natural essential oil from sandalwood are particularly dangerous and misleading to the consumer. Moreover, the toxicological properties of javanol, polysantol and ebanol, for example, are unknown.

On tungstates of divalent cations (III) – Pb5O2[WO6]

2020 ◽  
Vol 235 (8-9) ◽  
pp. 311-317
Author(s):  
Stephan G. Jantz ◽  
Florian Pielnhofer ◽  
Henning A. Höppe
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Quantum Chemical ◽  
Density Functional ◽  
Divalent Cations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
First Results ◽  
Electrostatic Calculations

Abstract${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ was discovered as a frequently observed side phase during our investigation on lead tungstates. Its crystal structure was solved by single-crystal X-ray diffraction ($P{2}_{1}/n$, $a=7.4379\left(2\right)$ Å, $b=12.1115\left(4\right)$ Å, $c=10.6171\left(3\right)$ Å, $\beta =90.6847\left(8\right)$°, $Z=4$, ${R}_{\text{int}}=0.038$, ${R}_{1}=0.020$, $\omega {R}_{2}=0.029$, 4188 data, 128 param.) and is isotypic with ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{Te}}_{6}\right]$. ${\text{Pb}}_{5}{\text{O}}_{2}\left[{\text{WO}}_{6}\right]$ comprises a layered structure built up by non-condensed [WO6]${}^{6-}$ octahedra and ${\left[{\text{O}}_{4}{\text{Pb}}_{10}\right]}^{12+}$ oligomers. The compound was characterised by spectroscopic measurements (Infrared (IR), Raman and Ultraviolet–visible (UV/Vis) spectra) as well as quantum chemical and electrostatic calculations (density functional theory (DFT), MAPLE) yielding a band gap of 2.9 eV fitting well with the optical one of 2.8 eV. An estimation of the refractive index based on the Gladstone-Dale relationship yielded $n\approx 2.31$. Furthermore first results of the thermal analysis are presented.

Phase Formation in FeOx-SiO2-Cu2O-ZnO-FeS System during Melts Crystallization

2010 ◽  
Vol 297-301 ◽  
pp. 602-607
Author(s):  
Evgeny N. Selivanov ◽  
R.I. Gulyaeva ◽  
N.I. Selmenskich
Keyword(s):  
Cooling Rate ◽  
Phase Formation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Two Samples ◽  
And Calorimetry

The phase formation in oxide-sulphidic systems was studied with the use of X-ray diffraction, mineralography, combined thermogravimetry and calorimetry, in addition to Х-ray spectral microanalysis. The purpose of this work was to estimate the effect of cooling rate of melts in FeOx-SiO2-Cu2O-ZnO-FeS systems on structure and content of the resulting phases. Test subjects were two samples having following compositions (wt. %): I - 40.5 Fe, 2.41 S, 0.87 Cu, 3.87 Zn, 32.1 SiO2 and II - 40.7 Fe, 3.05 S, 8.55 Cu, 4.1 Zn and 19.5 SiO2. Cooling rate of the melts was changed from 0.3 up to 900оС/s.

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