Search results for: density functional theoretical
9234 Ab initio Simulation of Y2O3 -Doped Cerium Using Heyd–Scuseria–Ernzerhof HSE Hybrid Functional and DFT+U Approaches
Authors: M. Taibeche, L. Guerbous, M. Kechouane, R. Nedjar, T. Zergoug
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It is known that Y2O3 Material is the most important among the sesquioxides within the general class of refractory ceramics. Indeed, this compound has many applications such as sintering optical windows, components for rare-earth doped lasers as well as inorganic scintillators in the detection scintillation. In particular Eu2+ and Ce3+ are favored dopants in many the scintillators due to its allowed optical 5d-4f transition. In this work, we present new results concerning structural and electronic properties of Ce-doped Y2O3, investigated by density functional theory (DFT), using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional and DFT+U two approaches. When, we compared the results from the two methods we obtain a good agreement available experimental data. Furthermore, the effect of cerium on the material has also been studied and discussed in the same framework.Keywords: DFT, vienne ab initio simulation packages, scintillators, Heyd–Scuseria–Ernzerhof (HSE) hybrid functional
Procedia PDF Downloads 5209233 Theoretical and Experimental Investigation of Binder-free Trimetallic Phosphate Nanosheets
Authors: Iftikhar Hussain, Muhammad Ahmad, Xi Chen, Li Yuxiang
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Transition metal phosphides and phosphates are newly emerged electrode material candidates in energy storage devices. For the first time, we report uniformly distributed, interconnected, and well-aligned two-dimensional nanosheets made from trimetallic Zn-Co-Ga phosphate (ZCGP) electrode materials with preserved crystal phase. It is found that the ZCGP electrode material exhibits about 2.85 and 1.66 times higher specific capacity than mono- and bimetallic phosphate electrode materials at the same current density. The trimetallic ZCGP electrode exhibits superior conductivity, lower internal resistance (IR) drop, and high Coulombic efficiency compared to mono- and bimetallic phosphate. The charge storage mechanism is studied for mono- bi- and trimetallic electrode materials, which illustrate the diffusion-dominated battery-type behavior. By means of density functional theory (DFT) calculations, ZCGP shows superior metallic conductivity due to the modified exchange splitting originating from 3d-orbitals of Co atoms in the presence of Zn and Ga. Moreover, a hybrid supercapacitor (ZCGP//rGO) device is engineered, which delivered a high energy density (ED) of 40 W h kg⁻¹ and a high-power density (PD) of 7,745 W kg⁻¹, lighting 5 different colors of light emitting diodes (LEDs). These outstanding results confirm the promising battery-type electrode materials for energy storage applications.Keywords: trimetallic phosphate, nanosheets, DFT calculations, hybrid supercapacitor, binder-free, synergistic effect
Procedia PDF Downloads 2119232 Obesity and Bone Mineral Density in Patients with Large Joint Osteoarthritis
Authors: Vladyslav Povoroznyuk, Anna Musiienko, Nataliia Zaverukha, Roksolana Povoroznyuk
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Along with the global aging of population, the number of people with somatic diseases is increasing, including such interrelated pathologies as obesity, osteoarthritis (OA) and osteoporosis (OP). The objective of the study is to examine the connection between body mass index (BMI), OA and bone mineral density (BMD) of lumbar spine, femoral neck and trabecular bone score (TBS) in postmenopausal women with OA. We have observed 359 postmenopausal women (50-89 years old) and divided them into four groups by age: 50-59 yrs, 60-69 yrs, 70-79 yrs and over 80 years old. In addition, according to the American College of Rheumatology (ACR) Clinical classification criteria for knee and hip OA, we divided them into 2 groups: group I – 117 females with symptomatic OA (including 89 patients with knee OA, 28 patients with hip OA) and group II –242 women with a normal functional activity of large joints. Analysis of data was performed taking into account their BMI, classified by World Health Organization (WHO). Diagnosis of obesity was established when BMI was above 30 kg/m2. In woman with obesity, a symptomatic OA was detected in 44 postmenopausal women (41.1%), a normal functional activity of large joints - in 63 women (58.9%). However, in women with normal BMI – 73 women, who account for 29.0% of cases, a symptomatic OA was detected. According to a chi-squared (χ2) test, a significantly higher level of BMI was detected in postmenopausal women with OA (χ2 = 5.05, p = 0.02). Women with a symptomatic OA had a significantly higher BMD of lumbar spine compared with women who had a normal functional activity of large joints. No significant differences of BMD of femoral necks or TBS were detected in either the group with OA or with a normal functional activity of large joints.Keywords: bone mineral density, body mass index, obesity, overweight, postmenopausal women, osteoarthritis
Procedia PDF Downloads 1259231 Theoretical Study of Structural and Electronic Properties of Matlockite CaFX (X = I and Br) Compounds
Authors: Meriem Harmel, Houari Khachai
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The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.Keywords: DFT, matlockite, structural properties, electronic structure
Procedia PDF Downloads 3259230 UV Enhanced Hydrophilicity of the Anodized Films Formed at Low Current Density and Low Voltage
Authors: Phanawan Whangdee, Tomoaki Watanabe, Viritpon Srimaneepong, Dujreutai Pongkao Kashima
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The anodized films formed at high current density or high voltage have been widely prepared for dental implant because it can improve the hydrophilicity to the film. Our attempt is exploring whether low current density and low voltage could enhance the good hydrophilicity to the anodized films or not. Furthermore, UV irradiation would be one of the key factor to enhance their hydrophilicity. The anodized films were performed at low current density of 2 mA/cm2 in 1M H3PO4, 1 mA/cm2 in 1M MCPM and low voltage of 6 V in either 1M H3PO4 or 1M MCPM. All samples were treated with UV for various times up to 24 h. After UV irradiation, the contact angle decreased, the chemical species changed. The Ti 2p and O 1s peaks increased, while the C 1s peak decreased which might be due to removal of hydrocarbon. The functional groups of the films shown as the change of OH groups appeared at wave number 3700 cm-1 and 2900-3000 cm-1, however, the peak of H2O at 1630 cm-1disappeared. It is indicated that UV irradiation might change the stretching modes of OH groups coordinated to surface Ti4+ cation but UV did not affect to the changes in surface morphologies. The surface energies increased after UV irradiation resulting in improving of the hydrophilicity. The anodized films formed at low current density or low voltage after UV irradiation showed a low contact angle as well as the film formed at high current density or high voltage.Keywords: hydrophilicity, low current density, low voltage, UV irradiation
Procedia PDF Downloads 5009229 The Contribution of Density Fluctuations in Ultrasound Scattering in Cancellous Bone
Authors: A. Elsariti, T. Evans
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An understanding of the interaction between acoustic waves and cancellous bone is needed in order to realize the full clinical potential of ultrasonic bone measurements. Scattering is likely to be of central importance but has received little attention to date. Few theoretical approaches have been described to explain scattering of ultrasound from bone. In this study, a scattering model based on velocity and density fluctuations in a binary mixture (marrow fat and cortical matrix) was used to estimate the ultrasonic attenuation in cancellous bone as a function of volume fraction. Predicted attenuation and backscatter coefficient were obtained for a range of porosities and scatterer size. At 600 kHZ and for different scatterer size the effect of velocity and density fluctuations in the predicted attenuation was approximately 60% higher than velocity fluctuations.Keywords: ultrasound scattering, sound speed, density fluctuations, attenuation coefficient
Procedia PDF Downloads 3279228 Theoretical and Experimental Study on the NO Reduction by H₂ over Char Decorated with Ni at low Temperatures
Authors: Kaixuan Feng, Ruixiang Lin, Yuyan Hu, Yuheng Feng, Dezhen Chen, Tongcheng Cao
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In this study, we propose a reaction system for the low-temperature reduction of NO by H₂ on carbon-based materials decorated with 5%wt. Ni. This cost-effective catalyst system efficiently utilizes pyrolysis carbon-based materials and waste hydrogen. Additionally, it yields environmentally friendly products without requiring extra heat sources in practical SCR devices. Density functional theory elucidates the mechanism of NO heterogeneous reduction by H₂ on Ni-decorated char surfaces. Two distinct reaction paths were identified, one involving the intermediate product N₂O and the other not. These pathways exhibit different rate-determination steps and activation energies. Kinetic analysis indicates that the N₂O byproduct pathway has a lower activation energy. Experimental results corroborate the theoretical findings. Thus, this research enhances our mechanistic understanding of the NO-H₂ reaction over char and offers insights for optimizing catalyst design in low-temperature NO reduction.Keywords: char-based catalysis, NO reduction, DFT study, heterogeneous reaction, low-temperature H₂-reduction
Procedia PDF Downloads 819227 Modelling Ibuprofen with Human Albumin
Authors: U. L. Fulco, E. L. Albuquerque, José X. Lima Neto, L. R. Da Silva
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The binding of the nonsteroidal anti-inflammatory drug ibuprofen (IBU) to human serum albumin (HSA) is investigated using density functional theory (DFT) calculations within a fragmentation strategy. Crystallographic data for the IBU–HSA supramolecular complex shows that the ligand is confined to a large cavity at the subdomain IIIA and at the interface between the subdomains IIA and IIB, whose binding sites are FA3/FA4 and FA6, respectively. The interaction energy between the IBU molecule and each amino acid residue of these HSA binding pockets was calculated using the Molecular Fractionation with Conjugate Caps (MFCC) approach employing a dispersion corrected exchange–correlation functional. Our investigation shows that the total interaction energy of IBU bound to HSA at binding sites of the fatty acids FA3/FA4 (FA6) converges only for a pocket radius of at least 8.5 °A, mainly due to the action of residues Arg410, Lys414 and Ser489 (Lys351, Ser480 and Leu481) and residues in nonhydrophobic domains, namely Ile388, Phe395, Phe403, Leu407, Leu430, Val433, and Leu453 (Phe206, Ala210, Ala213, and Leu327), which is unusual. Our simulations are valuable for a better understanding of the binding mechanism of IBU to albumin and can lead to the rational design and the development of novel IBU-derived drugs with improved potency.Keywords: ibuprofen, human serum albumin, density functional theory, binding energies
Procedia PDF Downloads 3489226 Spin-Polarized Structural, Electronic and Magnetic Properties of Intermetallic Dy2Ni2Pb from Computational Study
Authors: O. Arbouche, Y. Benallou, K. Amara
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We report a first-principles study of structural, electronic and magnetic properties of ternary plumbides (rare earth-transition metal-Plumb) Dy2Ni2Pb crystallizes with the orthorhombic structure of the Mn2AlB2 type (space group Cmmm), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbital method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, total densities of states and magnetic properties. The calculated total magnetic moment is found to be equal to 9.52 μB.Keywords: spin-polarized, magnetic properties, Dy2Ni2Pb, Density functional theory
Procedia PDF Downloads 3029225 Electronic States at SnO/SnO2 Heterointerfaces
Authors: A. Albar, U. Schwingenschlogel
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Device applications of transparent conducting oxides require a thorough understanding of the physical and chemical properties of the involved interfaces. We use ab-initio calculations within density functional theory to investigate the electronic states at the SnO/SnO2 hetero-interface. Tin dioxide and monoxide are transparent materials with high n-type and p-type mobilities, respectively. This work aims at exploring the modifications of the electronic states, in particular the charge transfer, in the vicinity of the hetero-interface. The (110) interface is modeled by a super-cell approach in order to minimize the mismatch between the lattice parameters of the two compounds. We discuss the electronic density of states as a function of the distance to the interface.Keywords: density of states, ab-initio calculations, interface states, charge transfer
Procedia PDF Downloads 4189224 Thermal Transport Properties of Common Transition Single Metal Atom Catalysts
Authors: Yuxi Zhu, Zhenqian Chen
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It is of great interest to investigate the thermal properties of non-precious metal catalysts for Proton exchange membrane fuel cell (PEMFC) based on the thermal management requirements. Due to the low symmetry of materials, to accurately obtain the thermal conductivity of materials, it is necessary to obtain the second and third order force constants by combining density functional theory and machine learning interatomic potential. To be specific, the interatomic force constants are obtained by moment tensor potential (MTP), which is trained by the computational trajectory of Ab initio molecular dynamics (AIMD) at 50, 300, 600, and 900 K for 1 ps each, with a time step of 1 fs in the AIMD computation. And then the thermal conductivity can be obtained by solving the Boltzmann transport equation. In this paper, the thermal transport properties of single metal atom catalysts are studied for the first time to our best knowledge by machine-learning interatomic potential (MLIP). Results show that the single metal atom catalysts exhibit anisotropic thermal conductivities and partially exhibit good thermal conductivity. The average lattice thermal conductivities of G-FeN₄, G-CoN₄ and G-NiN₄ at 300 K are 88.61 W/mK, 205.32 W/mK and 210.57 W/mK, respectively. While other single metal atom catalysts show low thermal conductivity due to their low phonon lifetime. The results also show that low-frequency phonons (0-10 THz) dominate thermal transport properties. The results provide theoretical insights into the application of single metal atom catalysts in thermal management.Keywords: proton exchange membrane fuel cell, single metal atom catalysts, density functional theory, thermal conductivity, machine-learning interatomic potential
Procedia PDF Downloads 279223 Electronic and Optical Properties of Orthorhombic NdMnO3 with the Modified Becke-Johnson Potential
Authors: B. Bouadjemi, S. Bentata, T. Lantri, A. Abbad, W. Benstaali, A. Zitouni, S. Cherid
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We investigate the electronic structure, magnetic and optical properties of the orthorhombic NdMnO3 through density-functional-theory (DFT) calculations using both generalized gradient approximation GGA and GGA+U approaches, the exchange and correlation effects are taken into account by an orbital independent modified Becke Johnson (MBJ). The predicted band gaps using the MBJ exchange approximation show a significant improvement over previous theoretical work with the common GGA and GGA+U very closer to the experimental results. Band gap dependent optical parameters like dielectric constant, index of refraction, absorption coefficient, reflectivity and conductivity are calculated and analyzed. We find that when using MBJ we have obtained better results for band gap of NdMnO3 than in the case of GGA and GGA+U. The values of band gap founded in this work by MBJ are in a very good agreement with corresponding experimental values compared to other calculations. This comprehensive theoretical study of the optoelectronic properties predicts that this material can be effectively used in optical devices.Keywords: DFT, optical properties, absorption coefficient, strong correlation, MBJ, orthorhombic NdMnO3, optoelectronic
Procedia PDF Downloads 9119222 Characterization of Nickel Based Metallic Superconducting Materials
Authors: Y. Benmalem , A. Abbad, W. Benstaali, T. Lantri
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Density functional theory is used to investigate the.the structural, electronic, and magnetic properties of the cubic anti-perovskites InNNi3 and ZnNNi3. The structure of antiperovskite also called (perovskite-inverse) identical to the perovskite structure of the general formula ABX3, where A is a main group (III–V) element or a metallic element, B is carbon or nitrogen, and X is a transition metal, displays a wide range of interesting physical properties, such as giant magnetoresistance. Elastic and electronic properties were determined using generalized gradient approximation (GGA), and local spin density approximation (LSDA) approaches, ), as implemented in the Wien2k computer package. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The studies of these compounds have confirmed the effectiveness of the two approximations and the ground-state properties are in good agreement with experimental data and theoretical results available.Keywords: anti-perovskites, elastic anisotropy, electronic band structure, first-principles calculations
Procedia PDF Downloads 2889221 Molecular Electron Density Theory Study on the Mechanism and Selectivity of the 1,3 Dipolar Cycloaddition Reaction of N-Methyl-C-(2-Furyl) Nitrone with Activated Alkenes
Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli
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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF
Procedia PDF Downloads 1859220 The Role of Metallic Mordant in Natural Dyeing Process: Experimental and Quantum Study on Color Fastness
Authors: Bo-Gaun Chen, Chiung-Hui Huang, Mei-Ching Chiang, Kuo-Hsing Lee, Chia-Chen Ho, Chin-Ping Huang, Chin-Heng Tien
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It is known that the natural dyeing of cloth results moderate color, but with poor color fastness. This study points out the correlation between the macroscopic color fastness of natural dye to the cotton fiber and the microscopic binding energy of dye molecule to the cellulose. With the additive metallic mordant, the new-formed coordination bond bridges the dye to the fiber surface and thus affects the color fastness as well as the color appearance. The density functional theory (DFT) calculation is therefore used to explore the most possible mechanism during the dyeing process. Finally, the experimental results reflect the strong effect of three different metal ions on the natural dyeing clothes.Keywords: binding energy, color fastness, density functional theory (DFT), natural dyeing, metallic mordant
Procedia PDF Downloads 5599219 A Comparative Density Functional Theory Study of Hydrocarbon Combustion on Metal Surfaces
Authors: Abas Mohsenzadeh, Mina Arya, Kim Bolton
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Catalytic combustion of hydrocarbons is an important technology developed to produce energy with minimum pollutant formation. The catalyst plays a key role in this process which operates at lower temperatures compared to conventional flame combustion. The energetics of the direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces including Ag, Au, Al, Cu, Rh, Pt, Pd, Ni, Fe and Co were investigated using density functional theory (DFT). Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) correlations were proposed based on DFT calculations on the Ag, Au, Al, Cu, Rh, Pt and Pd surfaces. These correlations were then used to estimate the energetics on Fe, Ni and Co surfaces. Results showed that the estimated reaction and activation energies by BEP and TSS correlations on Fe, Ni and Co surfaces are in an excellent agreement with those obtained by DFT calculations. Therefore these correlations can be efficiently used to predict energetics of similar reactions on these surfaces without doing computationally costly transition state calculations. It was found that the activation barrier for CH dissociation follows the order Ag ˃ Au ˃ Al ˃ Cu ˃ Pt ˃ Pd ˃ Ni > Co > Rh > Fe. Also, BEP (with R2 value of 0.96) and TSS correlations (with R2 value of 0.99) support the results.Keywords: BEP, DFT, hydrocarbon combustion, metal surfaces, TSS
Procedia PDF Downloads 2579218 Physical Properties of New Perovskite Kgex3 (X = F, Cl and Br) for Photovoltaic Applications
Authors: B. Bouadjemia, M. Houaria, S. Haida, Y. B. Idriss, A, Akham, M. Matouguia, A. Gasmia, T. Lantria, S. Bentataa
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It have investigated the structural, optoelectronic, elastic and thermodynamic properties of KGeX₃ (X = F, Cl and Br) using the density functional theory (DFT) with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke-Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material.The results show that the band structure of the metalloid halide perovskites KGeX₃ (X = F, Cl and Br) have a semiconductor behavior with direct band gap at R-R direction, the gap energy values for each compound as following: 2.83, 1.27 and 0.79eV respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity and absorption coefficient, are investigated. As results, these compounds are competent candidates for optoelectronic and photovoltaic devices in this range of the energy spectrum.Keywords: density functional theory (DFT), semiconductor behavior, metalloid halide perovskites, optical propertie and photovoltaic devices
Procedia PDF Downloads 629217 Cr Induced Magnetization in Zinc-Blende ZnO-Based Diluted Magnetic Semiconductors
Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali
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The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect the tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.Keywords: ZnO, density functional theory, diluted agnetic semiconductors, ferromagnetic materials, FP-L(APW+lo)
Procedia PDF Downloads 4279216 Study on the Evaluation and Utilization of Space Renewal Potential under Bridge in Chongqing
Authors: Qin Xvelian
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organic renewal" based on the development of existing resources in high-density urban areas has become the mainstream of urban development in the new era. As an important stock resource of public space in high-density urban areas, promoting its value remodeling is an effective way to alleviate the shortage of public space resources. However, due to the lack of evaluation links in the process of underpass space renewal, a large number of underpass space resources have been left idle, facing the problems of low space conversion efficiency, lack of accuracy in development decision-making, and low adaptability of functional positioning to citizens' needs. Therefore, it is of great practical significance to construct the evaluation system of under-bridge space renewal potential and explore the renewal mode. In this paper, some of the under-bridge spaces in the main urban area of Chongqing are selected as the research object. Through the questionnaire interviews with the users of the built excellent space under the bridge, three types of six levels and twenty-two potential evaluation indexes of "objective demand factor, construction feasibility factor and construction suitability factor" are selected, including six levels of land resources, infrastructure, accessibility, safety, space quality and ecological environment. The analytical hierarchy process and expert scoring method are used to determine the index weight, construct the potential evaluation system of the space under the bridge in high-density urban areas of Chongqing, and explore the direction of renewal and utilization of its suitability. To provide feasible theoretical basis and scientific decision support for the use of under bridge space in the future.Keywords: high density urban area, potential evaluation, space under bridge, updated using
Procedia PDF Downloads 689215 Electronic Spectral Function of Double Quantum Dots–Superconductors Nanoscopic Junction
Authors: Rajendra Kumar
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We study the Electronic spectral density of a double coupled quantum dots sandwich between superconducting leads, where one of the superconducting leads (QD1) are connected with left superconductor lead and (QD1) also connected right superconductor lead. (QD1) and (QD2) are coupling to each other. The electronic spectral density through a quantum dots between superconducting leads having s-wave symmetry of the superconducting order parameter. Such junction is called superconducting –quantum dot (S-QD-S) junction. For this purpose, we have considered a renormalized Anderson model that includes the double coupled of the superconducting leads with the quantum dots level and an attractive BCS-type effective interaction in superconducting leads. We employed the Green’s function technique to obtain superconducting order parameter with the BCS framework and Ambegaoker-Baratoff formalism to analyze the electronic spectral density through such (S-QD-S) junction. It has been pointed out that electronic spectral density through such a junction is dominated by the attractive the paring interaction in the leads, energy of the level on the dot with respect to Fermi energy and also on the coupling parameter of the two in an essential way. On the basis of numerical analysis we have compared the theoretical results of electronic spectral density with the recent transport existing theoretical analysis. QDs is the charging energy that may give rise to effects based on the interplay of Coulomb repulsion and superconducting correlations. It is, therefore, an interesting question to ask how the discrete level spectrum and the charging energy affect the DC and AC Josephson transport between two superconductors coupled via a QD. In the absence of a bias voltage, a finite DC current can be sustained in such an S-QD-S by the DC Josephson effect.Keywords: quantum dots, S-QD-S junction, BCS superconductors, Anderson model
Procedia PDF Downloads 3769214 Electronic Structure and Optical Properties of YNi₄Si-Type GdNi₅: A Coulomb Corrected Local-Spin Density Approximation Study
Authors: Sapan Mohan Saini
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In this work, we report the calculations on the electronic and optical properties of YNi₄Si-type GdNi₅ compound. Calculations are performed using the full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Spin polarised calculations of band structure show that several bands cross the Fermi level (EF) reflect the metallic character. Analysis of density of states (DOS) demonstrates that spin up Gd-f states lie around 7.5 eV below EF and spin down Gd-f lie around 4.5 eV above EF. We found Ni-3d states mainly contribute to DOS from -5.0 eV to the EF. Our calculated results of optical conductivity agree well with the experimental data.Keywords: electronic structure, optical properties, FPLAPW method, YNi₄Si-type GdNi₅
Procedia PDF Downloads 1739213 Effect of Dehydration Methods of the Proximate Composition, Mineral Content and Functional Properties of Starch Flour Extracted from Maize
Authors: Olakunle M. Makanjuola, Adebola Ajayi
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Effect of the dehydrated method on proximate, functional and mineral properties of corn starch was evaluated. The study was carried and to determine the proximate, functional and mineral properties of corn starch produced using three different drying methods namely (sun) (oven) and (cabinet) drying methods. The corn starch was obtained by cleaning, steeping, milling, sieving, dewatering and drying corn starch was evaluated for proximate composition, functional properties, and mineral properties to determine the nutritional properties, moisture, crude protein, crude fat, ash, and carbohydrate were in the range of 9.35 to 12.16, 6.5 to 10.78 1.08 to 2.5, 1.08 to 2.5, 4.0 to 5.2, 69.58 to 75.8% respectively. Bulk density range between 0.610g/dm3 to 0.718 g/dm3, water, and oil absorption capacities range between 116.5 to 117.25 and 113.8 to 117.25 ml/g respectively. Swelling powder had value varying from 1.401 to 1.544g/g respectively. The results indicate that the cabinet method had the best result item of the quality attribute.Keywords: starch flour, maize, dehydration, cabinet dryer
Procedia PDF Downloads 2389212 Research on the Renewal and Utilization of Space under the Bridge in Chongqing Based on Spatial Potential Evaluation
Authors: Xvelian Qin
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Urban "organic renewal" based on the development of existing resources in high-density urban areas has become the mainstream of urban development in the new era. As an important stock resource of public space in high-density urban areas, promoting its value remodeling is an effective way to alleviate the shortage of public space resources. However, due to the lack of evaluation links in the process of underpass space renewal, a large number of underpass space resources have been left idle, facing the problems of low space conversion efficiency, lack of accuracy in development decision-making, and low adaptability of functional positioning to citizens' needs. Therefore, it is of great practical significance to construct the evaluation system of under-bridge space renewal potential and explore the renewal mode. In this paper, some of the under-bridge spaces in the main urban area of Chongqing are selected as the research object. Through the questionnaire interviews with the users of the built excellent space under the bridge, three types of six levels and twenty-two potential evaluation indexes of "objective demand factor, construction feasibility factor and construction suitability factor" are selected, including six levels of land resources, infrastructure, accessibility, safety, space quality and ecological environment. The analytical hierarchy process and expert scoring method are used to determine the index weight, construct the potential evaluation system of the space under the bridge in high-density urban areas of Chongqing, and explore the direction of renewal and utilization of its suitability. To provide feasible theoretical basis and scientific decision support for the use of under bridge space in the future.Keywords: high density urban area, potential evaluation, space under bridge, updated using
Procedia PDF Downloads 719211 Density Functional Theory Study of the Surface Interactions between Sodium Carbonate Aerosols and Fission Products
Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez
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The interaction of fission products (FP) with sodium carbonate (Na₂CO₃) aerosols is of a high safety concern because of their potential role in the radiological source term mitigation by FP trapping. In a sodium-cooled fast nuclear reactor (SFR) experiencing a severe accident, sodium (Na) aerosols can be formed after the ejection of the liquid Na coolant inside the containment. The surface interactions between these aerosols and different FP species have been investigated using ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package (VASP). In addition, an improved thermodynamic model has been proposed to treat DFT-VASP calculated energies to extrapolate them to temperatures and pressures of interest in our study. A combined experimental and theoretical chemistry study has been carried out to have both atomistic and macroscopic understanding of the chemical processes; the theoretical chemistry part of this approach is presented in this paper. The Perdew, Burke, and Ernzerhof functional were applied in combination with Grimme’s van der Waals correction to compute exchange-correlational energy at 0 K. Seven different surface cleavages were studied of Ƴ-Na₂CO₃ phase (stable at 603.15 K), it was found that for defect-free surfaces, the (001) facet is the most stable. Furthermore, calculations were performed to study surface defects and reconstructions on the ideal surface. All the studied surface defects were found to be less stable than the ideal surface. More than one adsorbate-ligand configurations were found to be stable confirming that FP vapors could be trapped on various adsorption sites. The calculated adsorption energies (Eads, eV) for the three most stable adsorption sites for I₂ are -1.33, -1.088, and -1.085. Moreover, the adsorption of the first molecule of I₂ changes the surface in a way which would favor stronger adsorption of a second molecule of I2 (Eads, eV = -1.261). For HI adsorption, the most favored reactions have the following Eads (eV) -1.982, -1.790, -1.683 implying that HI would be more reactive than I₂. In addition to FP species, adsorption of H₂O was also studied as the hydrated surface can have different reactivity than the bare surface. One thermodynamically favored site for H₂O adsorption was found with an Eads, eV of -0.754. Finally, the calculations of hydrated surfaces of Na₂CO₃ show that a layer of water adsorbed on the surface significantly reduces its affinity for iodine (Eads, eV = -1.066). According to the thermodynamic model built, the required partial pressure at 373 K to have adsorption of the first layer of iodine is 4.57×10⁻⁴ bar. The second layer will be adsorbed at partial pressures higher than 8.56×10⁻⁶ bar; a layer of water on the surface will increase these pressure almost ten folds to 3.71×10⁻³ bar. The surface interacts with elemental Cs with an Eads (eV) of -1.60, while interacts even strongly with CsI with an Eads (eV) of -2.39. More results on the interactions between Na₂CO₃ (001) and cesium-based FP will also be presented in this paper.Keywords: iodine uptake, sodium carbonate surface, sodium-cooled fast nuclear reactor, DFT calculations, fission products
Procedia PDF Downloads 1529210 Theoretical Investigation on Electronic and Magnetic Properties of Cubic PrMnO3 Perovskite
Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni
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The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study prove that the compound is half-metallic ferromagnetic however the results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.Keywords: cubic, DFT, electronic properties, magnetic moment, spintronics
Procedia PDF Downloads 4659209 An Exploration of Renewal Utilization of Under-bridge Space Based on Spatial Potential Evaluation - Taking Chongqing Municipality as an Example
Authors: Xuelian Qin
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Urban "organic renewal" based on the development of existing resources in high-density urban areas has become the mainstream of urban development in the new era. As an important stock resource of public space in high-density urban areas, promoting its value remodeling is an effective way to alleviate the shortage of public space resources. However, due to the lack of evaluation links in the process of underpass space renewal, a large number of underpass space resources have been left idle, facing the problems of low space conversion efficiency, lack of accuracy in development decision-making, and low adaptability of functional positioning to citizens' needs. Therefore, it is of great practical significance to construct the evaluation system of under-bridge space renewal potential and explore the renewal mode. In this paper, some of the under-bridge spaces in the main urban area of Chongqing are selected as the research object. Through the questionnaire interviews with the users of the built excellent space under the bridge, three types of six levels and twenty-two potential evaluation indexes of "objective demand factor, construction feasibility factor and construction suitability factor" are selected, including six levels of land resources, infrastructure, accessibility, safety, space quality and ecological environment. The analytical hierarchy process and expert scoring method are used to determine the index weight, construct the potential evaluation system of the space under the bridge in high-density urban areas of Chongqing, and explore the direction of renewal and utilization of its suitability. To provide feasible theoretical basis and scientific decision support for the use of under bridge space in the future.Keywords: high density urban area, potential evaluation, space under bridge, updated using
Procedia PDF Downloads 969208 The Pressure Effect and First-Principles Study of Strontium Chalcogenides SrS
Authors: Benallou Yassine, Amara Kadda, Bouazza Boubakar, Soudini Belabbes, Arbouche Omar, M. Zemouli
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The study of the pressure effect on the materials, their functionality and their properties is very important, insofar as it provides the opportunity to identify others applications such the optical properties in the alkaline earth chalcogenides, as like the SrS. Here we present the first-principles calculations which have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. The treatments of exchange and correlation effects were done by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential for the electronic. The pressure effect on the electronic properties was visualized by calculating the variations of the gap as a function of pressure. The obtained results are compared to available experimental data and to other theoretical calculationsKeywords: SrS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW, pressure effect
Procedia PDF Downloads 5699207 A Density Functional Theory Study of Metal-Porphyrin Graphene for CO2 Hydration
Authors: Manju Verma, Parag A. Deshpande
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Electronic structure calculations of hydrogen terminated metal-porphyrin graphene were carried out to explore the catalytic activity for CO2 hydration reaction. A ruthenium atom was substituted in place of carbon atom of graphene and ruthenium chelated carbon atoms were replaced by four nitrogen atoms in metal-porphyrin graphene system. Ruthenium atom created the active site for CO2 hydration reaction. Ruthenium-porphyrin graphene followed the mechanism of carbonic anhydrase enzyme for CO2 conversion to HCO3- ion. CO2 hydration reaction over ruthenium-porphyrin graphene proceeded via the elementary steps: OH- formation from H2O dissociation, CO2 bending in presence of nucleophilic attack of OH- ion, HCO3- ion formation from proton migration, HCO3- ion desorption by H2O addition. Proton transfer to yield HCO3- ion was observed as a rate limiting step from free energy landscape.Keywords: ruthenium-porphyrin graphene, CO2 hydration, carbonic anhydrase, heterogeneous catalyst, density functional theory
Procedia PDF Downloads 2629206 The Strategic Engine Model: Redefined Strategy Structure, as per Market-and Resource-Based Theory Application, Tested in the Automotive Industry
Authors: Krassimir Todorov
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The purpose of the paper is to redefine the levels of structure of corporate, business and functional strategies that were established over the past several decades, to a conceptual model, consisting of corporate, business and operations strategies, that are reinforced by functional strategies. We will propose a conceptual framework of different perspectives in the role of strategic operations as a separate strategic place and reposition the remaining functional strategies as supporting tools, existing at all three levels. The proposed model is called ‘the strategic engine’, since the mutual relationships of its ingredients are identical with main elements and working principle of the internal combustion engine. Based on theoretical essence, related to every strategic level, we will prove that the strategic engine model is useful for managers seeking to safeguard the competitive advantage of their companies. Each strategy level is researched through its basic elements. At the corporate level we examine the scope of firm’s product, the vertical and geographical coverage. At the business level, the point of interest is limited to the SWOT analysis’ basic elements. While at operations level, the key research issue relates to the scope of the following performance indicators: cost, quality, speed, flexibility and dependability. In this relationship, the paper provides a different view for the role of operations strategy within the overall strategy concept. We will prove that the theoretical essence of operations goes far beyond the scope of traditionally accepted business functions. Exploring the applications of Resource-based theory and Market-based theory within the strategic levels framework, we will prove that there is a logical consequence of the theoretical impact in corporate, business and operations strategy – at every strategic level, the validity of one theory is substituted to the level of the other. Practical application of the conceptual model is tested in automotive industry. Actually, the proposed theoretical concept is inspired by a leading global automotive group – Inchcape PLC, listed on the London Stock Exchange, and constituent of the FTSE 250 Index.Keywords: business strategy, corporate strategy, functional strategies, operations strategy
Procedia PDF Downloads 1769205 The Role of Group Size, Public Employees’ Wages and Control Corruption Institutions in a Game-Theoretical Model of Public Corruption
Authors: Pablo J. Valverde, Jaime E. Fernandez
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This paper shows under which conditions public corruption can emerge. The theoretical model includes variables such as the public employee wage (w), a control corruption parameter (c), and the group size of interactions (GS) between clusters of public officers and contractors. The system behavior is analyzed using phase diagrams based on combinations of such parameters (c, w, GS). Numerical simulations are implemented in order to contrast analytic results based on Nash equilibria of the theoretical model. Major findings include the functional relationship between wages and network topology, which attempts to reduce the emergence of corrupt behavior.Keywords: public corruption, game theory, complex systems, Nash equilibrium.
Procedia PDF Downloads 243