scholarly journals LATTICE ENERGY DETERMINATION AND MOLECULAR SIMULATION OF PEROVSKITE OXIDES

2010 ◽  
Vol 8 (3) ◽  
pp. 385-391 ◽  
Author(s):  
Hellna Tehubijuluw ◽  
Ismunandar Ismunandar
Keyword(s):  
Molecular Simulation ◽  
Energy Equation ◽  
Structural Parameters ◽  
Approximate Equation ◽  
Lattice Energy ◽  
Simulation Method ◽  
Perovskite Oxides ◽  
Perovskite Oxide ◽  
Simple Equation ◽  
X Ray Diffraction

Determination of lattice energy, U, is an important work for ionic compounds, due to it is the driving force in the compounds formation. The objective this work are twofold, firstly to determine lattice energy of perovskite oxide using an approximate equation and compare lattice energy from the resulted simple equation and molecular simulation results. The perovskite oxides used on this study were rare-earth orthoferite (LnFeO3) and aluminate (LnAlO3). These ionic terner compounds adopt space group Pbnm or R-3c. Lattice energy of perovskite oxides were calculated using Glasser, (G), Glasser-Jenkins, (GJ), and Yoder-Flora, (YF) equations. Plots of Born-Haber lattice energies (U(BHC)) vs. U(G), U(GJ) and U(YF) resulted in R2 = 0.8872, 0.5919, and 0.9982. Thus the obtained best fit was U(BHC) vs. U(YF). The simple equation describing the best plot wasUperovskite oxide =[1,0579U(YF) - 835,06] kJ/mol. Molecular simulation method has also been carried out to determine lattice energy and the obtained  results were compared with those obtained from simple lattice energy equation, good agreement were obtained in these two oxides series. The obtained structural parameters also agreed well with those obtained from X-ray diffraction studies.   Keywords: lattice energy, perovskite oxides, lattice energy equation, and molecular simulation

scholarly journals Study of complex impedance spectroscopic properties of La 0.7− x Dy x Sr 0.3 MnO 3 perovskite oxides

2018 ◽  
Vol 5 (11) ◽  
pp. 172201 ◽  
Author(s):  
I. Sfifir Debbebi ◽  
S. Megdiche-Borchani ◽  
W. Cheikhrouhou-Koubaa ◽  
A. Cheikhrouhou
Keyword(s):  
Activation Energy ◽  
Sol Gel ◽  
Complex Impedance ◽  
Spectroscopic Properties ◽  
Perovskite Oxides ◽  
Perovskite Oxide ◽  
Frequency Range ◽  
X Ray Diffraction ◽  
Dc Conductivities ◽  
X Ray

The dysprosium perovskite La 0.7− x Dy x Sr 0.3 MnO 3 ( x = 0.00 [LSMO] and 0.03 [LDSMO]) compounds were prepared by the sol–gel reaction and characterized by the X-ray diffraction technique. The electrical conductivity and modulus characteristics of the system have been investigated in the temperature and the frequency range 311–356 K and 209–5 × 10 7 Hz, respectively, by means of impedance spectroscopy. The ac and dc conductivities were studied to explore the mechanisms of conduction of LSMO and LDSMO. The insertion of a small amount of Dy 3+ in the La-site of LSMO perovskite oxide increases the value of the activation energy from 0.2106 to 0.5357 eV and enhances electrical resistivity values for almost two orders of magnitude.

scholarly journals Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5970
Author(s):  
Nabil Al-Zaqri ◽  
Mohammed Suleiman ◽  
Anas Al-Ali ◽  
Khaled Alkanad ◽  
Karthik Kumara ◽  
...  
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Structural Parameters ◽  
Population Analysis ◽  
Xrd Analysis ◽  
X Ray Diffraction ◽  
Optical Energy Gap ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Td Dft

The exo⇔endo isomerization of 2,5-dimethoxybenzaldehyde was theoretically studied by density functional theory (DFT) to examine its favored conformers via sp2–sp2 single rotation. Both isomers were docked against 1BNA DNA to elucidate their binding ability, and the DFT-computed structural parameters results were matched with the X-ray diffraction (XRD) crystallographic parameters. XRD analysis showed that the exo-isomer was structurally favored and was also considered as the kinetically preferred isomer, while several hydrogen-bonding interactions detected in the crystal lattice by XRD were in good agreement with the Hirshfeld surface analysis calculations. The molecular electrostatic potential, Mulliken and natural population analysis charges, frontier molecular orbitals (HOMO/LUMO), and global reactivity descriptors quantum parameters were also determined at the B3LYP/6-311G(d,p) level of theory. The computed electronic calculations, i.e., TD-SCF/DFT, B3LYP-IR, NMR-DB, and GIAO-NMR, were compared to the experimental UV–Vis., optical energy gap, FTIR, and 1H-NMR, respectively. The thermal behavior of 2,5-dimethoxybenzaldehyde was also evaluated in an open atmosphere by a thermogravimetric–derivative thermogravimetric analysis, indicating its stability up to 95 °C.

scholarly journals Chemical and Structural Characterization of Maize Stover Fractions in Aspect of Its Possible Applications

Materials ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1527
Author(s):  
Magdalena Woźniak ◽  
Izabela Ratajczak ◽  
Dawid Wojcieszak ◽  
Agnieszka Waśkiewicz ◽  
Kinga Szentner ◽  
...  
Keyword(s):  
Structural Characterization ◽  
Biogas Production ◽  
Structural Parameters ◽  
C:N Ratio ◽  
Crystallinity Index ◽  
Degree Of Crystallinity ◽  
Cellulose Content ◽  
X Ray Diffraction ◽  
Maize Stover

In the last decade, an increasingly common method of maize stover management is to use it for energy generation, including anaerobic digestion for biogas production. Therefore, the aim of this study was to provide a chemical and structural characterization of maize stover fractions and, based on these parameters, to evaluate the potential application of these fractions, including forbiogas production. In the study, maize stover fractions, including cobs, husks, leaves and stalks, were used. The biomass samples were characterized by infrared spectroscopy (FTIR), X-ray diffraction and analysis of elemental composition. Among all maize stover fractions, stalks showed the highest C:N ratio, degree of crystallinity and cellulose and lignin contents. The high crystallinity index of stalks (38%) is associated with their high cellulose content (44.87%). FTIR analysis showed that the spectrum of maize stalks is characterized by the highest intensity of bands at 1512 cm−1 and 1384 cm−1, which are the characteristic bands of lignin and cellulose. Obtained results indicate that the maize stover fraction has an influence on the chemical and structural parameters. Moreover, presented results indicate that stalks are characterized by the most favorable chemical parameters for biogas production.

scholarly journals Monoclinic and Orthorhombic NaMnO2 for Secondary Batteries: A Comparative Study

Energies ◽  
2021 ◽  
Vol 14 (5) ◽  
pp. 1230
Author(s):  
Jessica Manzi ◽  
Annalisa Paolone ◽  
Oriele Palumbo ◽  
Domenico Corona ◽  
Arianna Massaro ◽  
...  
Keyword(s):  
Structural Parameters ◽  
Reversible Capacity ◽  
Beta Phase ◽  
X Ray Diffraction ◽  
Positive Electrodes ◽  
Detailed Structural Analysis ◽  
Physico Chemical ◽  
Sodium Batteries ◽  
The Impact ◽  
First Time

In this manuscript, we report a detailed physico-chemical comparison between the α- and β-polymorphs of the NaMnO2 compound, a promising material for application in positive electrodes for secondary aprotic sodium batteries. In particular, the structure and vibrational properties, as well as electrochemical performance in sodium batteries, are compared to highlight differences and similarities. We exploit both laboratory techniques (Raman spectroscopy, electrochemical methods) and synchrotron radiation experiments (Fast-Fourier Transform Infrared spectroscopy, and X-ray diffraction). Notably the vibrational spectra of these phases are here reported for the first time in the literature as well as the detailed structural analysis from diffraction data. DFT+U calculations predict both phases to have similar electronic features, with structural parameters consistent with the experimental counterparts. The experimental evidence of antisite defects in the beta-phase between sodium and manganese ions is noticeable. Both polymorphs have been also tested in aprotic batteries by comparing the impact of different liquid electrolytes on the ability to de-intercalated/intercalate sodium ions. Overall, the monoclinic α-NaMnO2 shows larger reversible capacity exceeding 175 mAhg−1 at 10 mAg−1.

Research on CFD Simulation of the Cement Slurry Mixer

2012 ◽  
Vol 621 ◽  
pp. 196-199
Author(s):  
Shui Ping LI ◽  
Ya Li Yuan ◽  
Lu Gang Shi
Keyword(s):  
Flow Field ◽  
High Performance ◽  
Cfd Simulation ◽  
Structural Parameters ◽  
Internal Flow ◽  
Simulation Method ◽  
Cement Slurry ◽  
Fluid Machinery ◽  
Computational Fluid Dynamics Cfd ◽  
Machinery Design

Numerical simulation method of the internal flow field of fluid machinery has become an important technology in the study of fluid machinery design. In order to obtain a high-performance cement slurry mixer, computational fluid dynamics (CFD) techniques are used to simulate the flow field in the mixer, and the simulation results are studied. According to the analysis results, the structural parameters of the mixer are modified. The results show the mixer under the revised parameters meet the design requirements well. So CFD analysis method can shorten design period and provide valuable theoretical guidance for the design of fluid machinery.

scholarly journals Linear Structural Trends and Multi-Phase Intergrowths in Helvine-Group Minerals, (Zn,Fe,Mn)8[Be6Si6O24]S2

Minerals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 325
Author(s):  
Sytle Antao
Keyword(s):  
Cell Parameter ◽  
Structural Parameters ◽  
Unit Cell ◽  
Fluid Composition ◽  
Ternary Solid Solution ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Difference ◽  
Multi Phase ◽  
And Diffusion

Synchrotron high-resolution powder X-ray diffraction (HRPXRD) and Rietveld structure refinements were used to examine the crystal structure of single phases and intergrowths (either two or three phases) in 13 samples of the helvine-group minerals, (Zn,Fe,Mn)8[Be6Si6O24]S2. The helvine structure was refined in the cubic space group P4¯3n. For the intergrowths, simultaneous refinements were carried out for each phase. The structural parameters for each phase in an intergrowth are only slightly different from each other. Each phase in an intergrowth has well-defined unit-cell and structural parameters that are significantly different from the three endmembers and these do not represent exsolution or immiscibility gaps in the ternary solid-solution series. The reason for the intergrowths in the helvine-group minerals is not clear considering the similar radii, identical charge, and diffusion among the interstitial M cations (Zn2+, Fe2+, and Mn2+) that are characteristic of elongated tetrahedral coordination. The difference between the radii of Zn2+ and Mn2+ cations is 10%. Depending on the availability of the M cations, intergrowths may occur as the temperature, pressure, fugacity fS2, and fluid composition change on crystallization. The Be–Si atoms are fully ordered. The Be–O and Si–O distances are nearly constant. Several structural parameters (Be–O–Si bridging angle, M–O, M–S, average <M–O/S>[4] distances, and TO4 rotational angles) vary linearly with the a unit-cell parameter across the series because of the size of the M cation.

scholarly journals Ba5(IO6)2: crystal structure evolution from room temperature to 80 K

2021 ◽  
Vol 77 (6) ◽  
pp. 634-637
Author(s):  
David Wenhua Bi ◽  
Priya Ranjan Baral ◽  
Arnaud Magrez
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Structural Transition ◽  
Rietveld Method ◽  
Structural Parameters ◽  
Structure Evolution ◽  
X Ray Diffraction ◽  
Lattice Contraction ◽  
Interatomic Distances ◽  
Crystallographic Axes

The crystal structure of Ba5(IO6)2, pentabarium bis(orthoperiodate), has been re-investigated at room temperature based on single-crystal X-ray diffraction data. In comparison with a previous crystal structure determination by the Rietveld method, an improved precision of the structural parameters was achieved. Additionally, low-temperature measurements allowed the crystal structure evolution to be studied down to 80 K. No evidence of structural transition was found even at the lowest temperature. Upon cooling, the lattice contraction is more pronounced along the b axis. This contraction is found to be inhomogeneous along different crystallographic axes. The interatomic distances between different Ba atoms reduce drastically with lowering temperature, resulting in a closer packing around the IO6 octahedra, which remain largely unaffected.

scholarly journals Co-Doped Magnesium Oxychloride Composites with Unique Flexural Strength for Construction Use

Materials ◽  
2022 ◽  
Vol 15 (2) ◽  
pp. 604
Author(s):  
Anna-Marie Lauermannová ◽  
Ondřej Jankovský ◽  
Michal Lojka ◽  
Ivana Faltysová ◽  
Julie Slámová ◽  
...  
Keyword(s):  
Water Resistance ◽  
Structural Parameters ◽  
Reference Sample ◽  
Construction Materials ◽  
X Ray Diffraction ◽  
Multi Walled Carbon Nanotubes ◽  
Magnesium Oxychloride ◽  
Phase And Chemical Composition ◽  
New Generation ◽  
Walled Carbon Nanotubes

In this study, the combined effect of graphene oxide (GO) and oxidized multi-walled carbon nanotubes (OMWCNTs) on material properties of the magnesium oxychloride (MOC) phase 5 was analyzed. The selected carbon-based nanoadditives were used in small content in order to obtain higher values of mechanical parameters and higher water resistance while maintaining acceptable price of the final composites. Two sets of samples containing either 0.1 wt. % or 0.2 wt. % of both nanoadditives were prepared, in addition to a set of reference samples without additives. Samples were characterized by X-ray diffraction, scanning electron microscopy, Fourier-transform infrared spectroscopy, and energy dispersive spectroscopy, which were used to obtain the basic information on the phase and chemical composition, as well as the microstructure and morphology. Basic macro- and micro-structural parameters were studied in order to determine the effect of the nanoadditives on the open porosity, bulk and specific density. In addition, the mechanical, hygric and thermal parameters of the prepared nano-doped composites were acquired and compared to the reference sample. An enhancement of all the mentioned types of parameters was observed. This can be assigned to the drop in porosity when GO and OMWCNTs were used. This research shows a pathway of increasing the water resistance of MOC-based composites, which is an important step in the development of the new generation of construction materials.

scholarly journals X-ray diffraction study of structure of CaO-Al2O3-SiO2 ternary compounds in molten and crystalline states

2020 ◽  
Vol 56 (2) ◽  
pp. 269-277
Author(s):  
V.E. Sokol’skii ◽  
D.V. Pruttskov ◽  
O.M. Yakovenko ◽  
V.P. Kazimirov ◽  
O.S. Roik ◽  
...  
Keyword(s):  
Short Range ◽  
Room Temperature ◽  
Short Range Order ◽  
Structural Parameters ◽  
Range Order ◽  
Reverse Monte Carlo ◽  
X Ray Diffraction ◽  
Xrd Pattern ◽  
X Ray ◽  
Ternary Compounds

Anorthite and gehlenite crystalline structure and short-range order of anorthite melt have been studied by X-ray diffraction in the temperature range from room temperature up to ~ 1923 K. The corresponding anorthite and gehlenite phases were identified as well as amorphous component for anorthite samples having identical shape to XRD pattern of the anorthite melt. The structure factor and the radial distribution function of atoms of the anorthite melt were calculated from the X-ray high-temperature experimental data. The partial structural parameters of the short-range order of the melt were reconstructed using Reverse Monte Carlo simulations.

DIELECTRIC RELAXATION IN COMPLEX PEROVSKITE BaFe1/2Sb1/2O3

2007 ◽  
Vol 21 (17) ◽  
pp. 2965-2978 ◽  
Author(s):  
A. DUTTA ◽  
T. P. SINHA
Keyword(s):  
Dielectric Loss ◽  
Electric Modulus ◽  
Relaxation Times ◽  
Scaling Behavior ◽  
Perovskite Oxide ◽  
X Ray Diffraction ◽  
Complex Perovskite ◽  
Relaxation Parameters ◽  
Iron Antimonate ◽  
First Time

The complex perovskite oxide barium iron antimonate, BaFe 1/2 Sb 1/2 O 3 (BFS) is synthesized by a solid-state reaction technique for the first time. The X-ray diffraction of the sample at room temperature shows a monoclinic phase. The field dependences of dielectric response and the loss tangent of the sample are measured in a frequency range from 50 Hz to 1 MHz and in a temperature range from 143 to 463 K. An analysis of the loss factor with frequency is performed by the scaling behavior of the dielectric loss spectra. The frequency dependence of the loss peaks are found to obey the Arrhenius law with an activation energy ≃0.81 eV . The scaling behavior of the dielectric loss spectra suggests that the distribution of relaxation times is temperature-independent. The frequency-dependent electrical data are also analyzed in the framework of conductivity and electric modulus formalisms. The scaling behavior of the imaginary electric modulus shows the temperature-independent nature of the distribution of relaxation times. All these formalisms resulted in the qualitative similarities in the relaxation time. The relationship between relaxation parameters and electrical conduction indicates the hopping motion of electrons from Fe(II) to Fe(III) ions in BFS.

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