Thermally induced mineral and chemical transformations in calcareous mudstones around a basaltic dyke (Perthus Pass, southern Massif Central, France). Possible implications as a natural analogue of nuclear waste disposal

Clay Minerals ◽  
2007 ◽  
Vol 42 (2) ◽  
pp. 213-231 ◽  
Author(s):  
C. Henry ◽  
J.-Y. Boisson ◽  
A. Bouchet ◽  
A. Meunier
Keyword(s):  
Theoretical Calculations ◽  
Heat Diffusion ◽  
Large Temperature ◽  
Chemical Transformations ◽  
X Ray Diffraction ◽  
Experimental Conditions ◽  
Retention Capacity ◽  
Massif Central ◽  
Thermally Induced ◽  
X Ray

AbstractA mixed-layer illite-smectite, illite-rich calcareous mudstone intruded by a basaltic dyke at the Perthus Pass (southern Massif Central, France) allows us to study the transformation of clays subjected to a brief thermal gradient. X-ray diffraction, scanning electron microscopy, electron microprobe and atomic absorption spectroscopy analyses were performed on samples at variable distances from the mudstone-dyke contacts.A roughly similar evolution is seen on both sides of the dyke: quartz, calcite, kaolinite and illite disappear; Ca-silicates, albite and saponite-beidellite form, late meteoric halloysite crystallizes in open fractures.Chemical and mineralogical transformations are related to heat diffusion from the dyke. Theoretical calculations highlight the influence of the dyke orientation. The mineralogical reactions observed in rocks are similar to those observed in experimental conditions. The formation of new swelling phases with a high retention capacity linked to a short duration, large-temperature increase, should constitute a positive process for Repository Performance Assessment.

scholarly journals Synthesis of Pure NiTiSn by Mechanical Alloying: An Investigation of the Optimal Experimental Conditions Supported by First Principles Calculations

Metals ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 835 ◽  
Author(s):  
Monique Tillard ◽  
Alexandre Berche ◽  
Philippe Jund
Keyword(s):  
Mechanical Alloying ◽  
Density Functional ◽  
Annealing Temperature ◽  
Theoretical Calculations ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Experimental Conditions ◽  
Functional Theory ◽  
X Ray ◽  
Careful Investigation

Synthesis of NiTiSn by a mechanical alloying process followed by a high temperature thermal annealing was studied. Experiments were conducted varying parameters like the provided energy, the mechanical alloying reaction time, as well as the annealing temperature and duration. Based on the careful investigation of the phases present in the samples by systematic X-ray diffraction (after mechanical alloying and after annealing) and selected microscopy analyses, a reaction mechanism is proposed supported by theoretical calculations at the DFT (Density Functional Theory) level. An energy window to prepare directly NiTiSn has been evidenced. Highly pure NiTiSn has also been obtained by conversion from a multicomponent precursor obtained by low energy mechanical alloying.

scholarly journals Zeolite NaP1 Functionalization for the Sorption of Metal Complexes with Biodegradable N-(1,2-dicarboxyethyl)-D,L-aspartic Acid

Materials ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2518
Author(s):  
Dorota Kołodyńska ◽  
Yongming Ju ◽  
Małgorzata Franus ◽  
Wojciech Franus
Keyword(s):  
Experimental Data ◽  
Aspartic Acid ◽  
Ph Value ◽  
Complexing Agents ◽  
X Ray Diffraction ◽  
Experimental Conditions ◽  
Modified Zeolite ◽  
X Ray ◽  
Slow Release Fertilizers ◽  
Pseudo Second Order

The possibility of application of chitosan-modified zeolite as sorbent for Cu(II), Zn(II), Mn(II), and Fe(III) ions and their mixtures in the presence of N-(1,2-dicarboxyethyl)-D,L-aspartic acid, IDHA) under different experimental conditions were investigated. Chitosan-modified zeolite belongs to the group of biodegradable complexing agents used in fertilizer production. NaP1CS as a carrier forms a barrier to the spontaneous release of the fertilizer into soil. The obtained materials were characterized by Fourier transform infrared spectroscopy (FTIR); surface area determination (ASAP); scanning electron microscopy (SEM-EDS); X-ray fluorescence (XRF); X-ray diffraction (XRD); and carbon, hydrogen, and nitrogen (CHN), as well as thermogravimetric (TGA) methods. The concentrations of Cu(II), Zn(II), Mn(II), and Fe(III) complexes with IDHA varied from 5–20 mg/dm3 for Cu(II), 10–40 mg/dm3 for Fe(III), 20–80 mg/dm3 for Mn(II), and 10–40 mg/dm3 for Zn(II), respectively; pH value (3–6), time (1–120 min), and temperature (293–333 K) on the sorption efficiency were tested. The Langmuir, Freundlich, Dubinin–Radushkevich, and Temkin adsorption models were applied to describe experimental data. The pH 5 proved to be appropriate for adsorption. The pseudo-second order and Langmuir models were consistent with the experimental data. The thermodynamic parameters indicate that adsorption is spontaneous and endothermic. The highest desorption percentage was achieved using the HCl solution, therefore, proving that method can be used to design slow-release fertilizers.

Mixed Metal Oxide Interfaces: An Experimental and Theoretical Assessment of Secondary Metal Influences in Metal Impregnated Aluminas

1994 ◽  
Vol 368 ◽  
Author(s):  
M. Malaty ◽  
D. Singh ◽  
R. Schaeffer ◽  
S. Jansen ◽  
S. Lawrence
Keyword(s):  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Mixed Metal Oxide ◽  
X Ray Diffraction ◽  
Paramagnetic Resonance ◽  
X Ray ◽  
Mixed Metal ◽  
Metal Interactions ◽  
Metal Metal ◽  
Bimetallic System

ABSTRACTStudies of the mixed-metal interface in metal impregnated alumina have indicated the possibility of much metal-metal and metal-substrate interaction. Studies were carried out on NiCu/Al2O3 system which was evaluated to develop a better understanding of the forces that drive modification of the catalytic selectivity of Ni in the presence of Cu. Electron Paramagnetic Resonance (EPR), Powder X-ray Photoelectron Spectroscopy (XPS), X-ray Diffraction (XRD) and theoretical calculations were carried out on this bimetallic system, using Ni,Ag/Al2O3 as a reference as Ni shows negligible electron perturbation on co-adsorbance with Ag onto alumina. XRD results indicate that gross modification of the electronic fields of Ni and Cu are due to direct coupling and intercalation into the alumina matrix. As a result of this phenomena, these materials may form a good base for the development of novel ceramics based on mixed-metal interactions where the intermetallic perturbations are driven by the substrate effects.

Salts of purine alkaloids caffeine and theobromine with 2,6-dihydroxybenzoic acid as coformer: structural, theoretical, thermal and spectroscopic studies

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Mateusz Gołdyn ◽  
Anna Komasa ◽  
Mateusz Pawlaczyk ◽  
Aneta Lewandowska ◽  
Elżbieta Bartoszak-Adamska
Keyword(s):  
Hydrogen Bonds ◽  
Water Solubility ◽  
Theoretical Calculations ◽  
Spectroscopic Studies ◽  
X Ray Diffraction ◽  
Dihydroxybenzoic Acid ◽  
Scanning Calorimetry ◽  
X Ray ◽  
Purine Alkaloids ◽  
Vis Spectroscopy

The study of various forms of pharmaceutical substances with specific physicochemical properties suitable for putting them on the market is one of the elements of research in the pharmaceutical industry. A large proportion of active pharmaceutical ingredients (APIs) occur in the salt form. The use of an acidic coformer with a given structure and a suitable pK a value towards purine alkaloids containing a basic imidazole N atom can lead to salt formation. In this work, 2,6-dihydroxybenzoic acid (26DHBA) was used for cocrystallization of theobromine (TBR) and caffeine (CAF). Two novel salts, namely, theobrominium 2,6-dihydroxybenzoate, C7H9N4O2 +·C7H5O4 − (I), and caffeinium 2,6-dihydroxybenzoate, C8H11N4O2 +·C7H5O4 − (II), were synthesized. Both salts were obtained independently by slow evaporation from solution, by neat grinding and also by microwave-assisted slurry cocrystallization. Powder X-ray diffraction measurements proved the formation of the new substances. Single-crystal X-ray diffraction studies confirmed proton transfer between the given alkaloid and 26DHBA, and the formation of N—H...O hydrogen bonds in both I and II. Unlike the caffeine cations in II, the theobromine cations in I are paired by noncovalent N—H...O=C interactions and a cyclic array is observed. As expected, the two hydroxy groups in the 26DHBA anion in both salts are involved in two intramolecular O—H...O hydrogen bonds. C—H...O and π–π interactions further stabilize the crystal structures of both compounds. Steady-state UV–Vis spectroscopy showed changes in the water solubility of xanthines after ionizable complex formation. The obtained salts I and II were also characterized by theoretical calculations, Fourier-transform IR spectroscopy (FT–IR), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and elemental analysis.

scholarly journals Mn-Induced Thermal Stability of L10 Phase in Fept Magnetic Nanoscale Ribbons

Nanomaterials ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 1278
Author(s):  
Alina Daniela Crisan ◽  
Aurel Leca ◽  
Dan Pantelica ◽  
Ioan Dan ◽  
Ovidiu Crisan
Keyword(s):  
Rare Earth ◽  
Single Phase ◽  
Permanent Magnets ◽  
Magnetic Hysteresis ◽  
Ternary Alloys ◽  
Large Temperature ◽  
Nominal Composition ◽  
X Ray Diffraction ◽  
X Ray ◽  
Operation Conditions

Magnetic nanoscale materials exhibiting the L10 tetragonal phase such as FePt or ternary alloys derived from FePt show most promising magnetic properties as a novel class of rare earth free permanent magnets with high operating temperature. A granular alloy derived from binary FePt with low Pt content and the addition of Mn with the nominal composition Fe57Mn8Pt35 has been synthesized in the shape of melt-spun ribbons and subsequently annealed at 600 °C and 700 °C for promoting the formation of single phase, L10 tetragonal, hard magnetic phase. Proton-induced X-ray emission spectroscopy PIXE has been utilized for checking the compositional effect of Mn addition. Structural properties were analyzed using X-ray diffraction and diffractograms were analyzed using full profile Rietveld-type analysis with MAUD (Materials Analysis Using Diffraction) software. By using temperature-dependent synchrotron X-ray diffraction, the disorder–order phase transformation and the stability of the hard magnetic L10 phase were monitored over a large temperature range (50–800 °C). A large interval of structural stability of the L10 phase was observed and this stability was interpreted in terms of higher ordering of the L10 phase promoted by the Mn addition. It was moreover found that both crystal growth and unit cell expansion are inhibited, up to the highest temperature investigated (800 °C), proving thus that the Mn addition stabilizes the formed L10 structure further. Magnetic hysteresis loops confirmed structural data, revealing a strong coercive field for a sample wherein single phase, hard, magnetic tetragonal L10 exists. These findings open good perspectives for use as nanocomposite, rare earth free magnets, working in extreme operation conditions.

scholarly journals Theoretical study of the properties of X-ray diffraction moiré fringes. II. Illustration of angularly integrated moiré images

2019 ◽  
Vol 75 (4) ◽  
pp. 610-623
Author(s):  
Jun-ichi Yoshimura
Keyword(s):  
Incident Wave ◽  
Angular Width ◽  
X Ray Diffraction ◽  
Experimental Conditions ◽  
Acta Cryst ◽  
Low Contrast ◽  
X Ray ◽  
Moiré Fringes ◽  
Wide Range ◽  
Fringe Patterns

Using a theory of X-ray diffraction moiré fringes developed in a previous paper, labelled Part I [Yoshimura (2015). Acta Cryst. A71, 368–381], the X-ray moiré images of a silicon bicrystal having a weak curvature strain and an interspacing gap, assumed to be integrated for an incident-wave angular width, are simulation-computed over a wide range of crystal thicknesses and incident-wave angular width, likely under practical experimental conditions. Along with the simulated moiré images, the graphs of characteristic quantities on the moiré images are presented for a full understanding of them. The treated moiré images are all of rotation moiré. Mo Kα1 radiation and the 220 reflection were assumed in the simulation. The results of this simulation show that fringe patterns, which are significantly modified from simple straight fringes of rotation moiré, appear in some ranges of crystal thicknesses and incident-wave angular width, due to a combined effect of Pendellösung oscillation and an added phase difference from the interspacing gap, under the presence of a curvature strain. The moiré fringes which slope to the perpendicular direction to the diffraction vector in spite of the assumed condition of rotation moiré, and fringe patterns where low-contrast bands are produced with a sharp bend of fringes arising along the bands are examples of the modified fringe pattern. This simulation study provides a wide theoretical survey of the type of bicrystal moiré image produced under a particular condition.

scholarly journals Discotic Liquid Crystals Based on Cu(I) Complexes with Benzoylthiourea Derivatives Containing a Perfluoroalkyl Chain

2018 ◽  
Vol 2018 ◽  
pp. 1-10
Author(s):  
Monica Iliş ◽  
Viorel Cîrcu
Keyword(s):  
Liquid Crystalline ◽  
Large Temperature ◽  
Discotic Liquid Crystals ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
Polarized Optical Microscopy ◽  
X Ray ◽  
Ir And Nmr Spectroscopy ◽  
Hexagonal Columnar ◽  
Mesomorphic Properties

Mesomorphic three-coordinate copper(I) complexes ([Cu(BTU)2X], where X = Cl or Br) based on a new N-benzoylthiourea (BTU) ligand with two decyloxy and one perfluorooctyl groups at its periphery were designed and prepared. The BTU ligand coordinates via the S atom in a neutral monodentate fashion as confirmed by IR and NMR spectroscopy data. The liquid crystalline behavior of these copper(I) complexes was investigated by a combination of polarized optical microscopy (POM), differential scanning calorimetry (DSC), and X-ray diffraction analysis (XRD), while their thermal stability was studied by thermogravimetric analysis (TGA). These new copper(I) complexes have mesomorphic properties and exhibit a hexagonal columnar mesophase over a large temperature range, more than 100°C.

scholarly journals Biomass-Derived Activated Carbon as a Catalyst for the Effective Degradation of Rhodamine B dye

Processes ◽  
2020 ◽  
Vol 8 (8) ◽  
pp. 926
Author(s):  
Shamim Ahmed Hira ◽  
Mohammad Yusuf ◽  
Dicky Annas ◽  
Hu Shi Hui ◽  
Kang Hyun Park
Keyword(s):  
Electron Microscopy ◽  
Activated Carbon ◽  
Rhodamine B ◽  
Photoelectron Spectroscopy ◽  
High Specific Surface Area ◽  
High Porosity ◽  
X Ray Diffraction ◽  
Experimental Conditions ◽  
X Ray ◽  
Transmission Electron

Activated carbon (AC) was fabricated from carrot waste using ZnCl2 as the activating agent and calcined at 700 °C for 2 h in a tube furnace. The as-synthesized AC was characterized using Fourier-transform infrared spectroscopy, X-ray diffraction analysis, scanning electron microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and Brunauer–Emmett–Teller analysis; the results revealed that it exhibited a high specific surface area and high porosity. Moreover, this material displayed superior catalytic activity for the degradation of toxic Rhodamine B (RhB) dye. Rate constant for the degradation of RhB was ascertained at different experimental conditions. Lastly, we used the Arrhenius equation and determined that the activation energy for the decomposition of RhB using AC was approximately 35.9 kJ mol−1, which was very low. Hopefully it will create a great platform for the degradation of other toxic dye in near future.

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