Search results for: medium density fiberboard
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 6046

Search results for: medium density fiberboard

3736 Direct Current Electric Field Stimulation against PC12 Cells in 3D Bio-Reactor to Enhance Axonal Extension

Authors: E. Nakamachi, S. Tanaka, K. Yamamoto, Y. Morita

Abstract:

In this study, we developed a three-dimensional (3D) direct current electric field (DCEF) stimulation bio-reactor for axonal outgrowth enhancement to generate the neural network of the central nervous system (CNS). By using our newly developed 3D DCEF stimulation bio-reactor, we cultured the rat pheochromocytoma cells (PC12) and investigated the effects on the axonal extension enhancement and network generation. Firstly, we designed and fabricated a 3D bio-reactor, which can load DCEF stimulation on PC12 cells embedded in the collagen gel as extracellular environment. The connection between the electrolyte and the medium using salt bridges for DCEF stimulation was introduced to avoid the cell death by the toxicity of metal ion. The distance between the salt bridges was adopted as the design variable to optimize a structure for uniform DCEF stimulation, where the finite element (FE) analyses results were used. Uniform DCEF strength and electric flux vector direction in the PC12 cells embedded in collagen gel were examined through measurements of the fabricated 3D bio-reactor chamber. Measurement results of DCEF strength in the bio-reactor showed a good agreement with FE results. In addition, the perfusion system was attached to maintain pH 7.2 ~ 7.6 of the medium because pH change was caused by DCEF stimulation loading. Secondly, we disseminated PC12 cells in collagen gel and carried out 3D culture. Finally, we measured the morphology of PC12 cell bodies and neurites by the multiphoton excitation fluorescence microscope (MPM). The effectiveness of DCEF stimulation to enhance the axonal outgrowth and the neural network generation was investigated. We confirmed that both an increase of mean axonal length and axogenesis rate of PC12, which have been exposed 5 mV/mm for 6 hours a day for 4 days in the bioreactor. We found following conclusions in our study. 1) Design and fabrication of DCEF stimulation bio-reactor capable of 3D culture nerve cell were completed. A uniform electric field strength of average value of 17 mV/mm within the 1.2% error range was confirmed by using FE analyses, after the structure determination through the optimization process. In addition, we attached a perfusion system capable of suppressing the pH change of the culture solution due to DCEF stimulation loading. 2) Evaluation of DCEF stimulation effects on PC12 cell activity was executed. The 3D culture of PC 12 was carried out adopting the embedding culture method using collagen gel as a scaffold for four days under the condition of 5.0 mV/mm and 10mV/mm. There was a significant effect on the enhancement of axonal extension, as 11.3% increase in an average length, and the increase of axogenesis rate. On the other hand, no effects on the orientation of axon against the DCEF flux direction was observed. Further, the network generation was enhanced to connect longer distance between the target neighbor cells by DCEF stimulation.

Keywords: PC12, DCEF stimulation, 3D bio-reactor, axonal extension, neural network generation

Procedia PDF Downloads 182
3735 The Molecular Mechanism of Vacuolar Function in Yeast Cell Homeostasis

Authors: Chang-Hui Shen, Paulina Konarzewska

Abstract:

Cell homeostasis is regulated by vacuolar activity and it has been shown that lipid composition of the vacuole plays an important role in vacuolar function. The major phosphoinositide species present in the vacuolar membrane include phosphatidylinositol 3,5-biphosphate (PI(3,5)P₂) which is generated from PI(3)P controlled by Fab1p. Deletion of FAB1 gene reduce the synthesis of PI(3,5)P₂ and thus result in enlarged or fragmented vacuoles, with neutral vacuolar pH due to reduced vacuolar H⁺-ATPase activity. These mutants also exhibited poor growth at high extracellular pH and in the presence of CaCl₂. Conversely, VPS34 regulates the synthesis of PI(3)P from phosphatidylinositol (PI), and the lack of Vps34p results in the reduction of vacuolar activity. Although the cellular observations are clear, it is still unknown about the molecular mechanism between the phospholipid biosynthesis pathway and vacuolar activity. Since both VPS34 and FAB1 are important in vacuolar activity, we hypothesize that the molecular mechanism of vacuolar function might be regulated by the transcriptional regulators of phospholipid biosynthesis. In this study, we study the role of the major phospholipid biosynthesis transcription factor, INO2, in the regulation of vacuolar activity. We first performed qRT-PCR to examine the effect of Ino2p on the expression of VPS34 and FAB1. Our results showed that VPS34 was upregulated in the presence of inositol for both WT and ino2Δ cells. However, FAB1 was only upregulated significantly in ino2Δ cells. This indicated that Ino2p might be the negative regulator for FAB1 expression. Next, growth sensitivity experiment showed that WT, vma3Δ, and ino2Δ grew well in growth medium buffered to pH 5.5 containing 10 mM CaCl₂. As cells were switched to growth medium buffered to pH 7 containing CaCl₂ WT, ino2Δ and opi1Δ showed growth reduction, whereas vma3Δ was completely nonviable. As the concentration of CaCl₂ was increased to 60 mM, ino2Δ cells showed moderate growth reduction compared to WT. This result suggests that ino2Δ cells have better vacuolar activity. Microscopic analysis and vacuolar acidification were employed to further elucidate the importance of INO2 in vacuolar homeostasis. Analysis of vacuolar morphology indicated that WT and vma3Δ cells displayed vacuoles that occupied a small area of the cell when grown in media buffered to pH 5.5. Whereas, ino2Δ displayed fragmented vacuoles. On the other hand, all strains grown in media buffered to pH 7, exhibited enlarged vacuoles that occupied most of the cell’s surface. This indicated that the presence of INO2 may play negative effect in vacuolar morphology when cells are grown in media buffered to pH 5.5. Furthermore, vacuolar acidification assay showed that only vma3Δ cells displayed notably less acidic vacuoles as cells were grown in media buffered to pH 5.5 and pH 7. Whereas, ino2Δ cells displayed more acidic pH compared to WT at pH7. Taken together, our results demonstrated the molecular mechanism of the vacuolar activity regulated by the phospholipid biosynthesis transcription factors Ino2p. Ino2p negatively regulates vacuolar activity through the expression of FAB1.

Keywords: vacuole, phospholipid, homeostasis, Ino2p, FAB1

Procedia PDF Downloads 124
3734 Analytical Study Of Holographic Polymer Dispersed Liquid Crystals Using Finite Difference Time Domain Method

Authors: N. R. Mohamad, H. Ono, H. Haroon, A. Salleh, N. M. Z. Hashim

Abstract:

In this research, we have studied and analyzed the modulation of light and liquid crystal in HPDLCs using Finite Domain Time Difference (FDTD) method. HPDLCs are modeled as a mixture of polymer and liquid crystals (LCs) that categorized as an anisotropic medium. FDTD method is directly solves Maxwell’s equation with less approximation, so this method can analyze more flexible and general approach for the arbitrary anisotropic media. As the results from FDTD simulation, the highest diffraction efficiency occurred at ±19 degrees (Bragg angle) using p polarization incident beam to Bragg grating, Q > 10 when the pitch is 1µm. Therefore, the liquid crystal is assumed to be aligned parallel to the grating constant vector during these parameters.

Keywords: birefringence, diffraction efficiency, finite domain time difference, nematic liquid crystals

Procedia PDF Downloads 455
3733 Landfill Leachate: A Promising Substrate for Microbial Fuel Cells

Authors: Jayesh M. Sonawane, Prakash C. Ghosh

Abstract:

Landfill leachate emerges as a promising feedstock for microbial fuel cells (MFCs). In the present investigation, direct air-breathing cathode-based MFCs are fabricated to investigate the potential of landfill leachate. Three MFCs that have different cathode areas are fabricated and investigated for 17 days under open circuit conditions. The maximum open circuit voltage (OCV) is observed to be as high as 1.29 V. The maximum cathode area specific power density achieved in the reactor is 1513 mW m-2. Further studies are under progress to understand the origin of high OCV obtained from landfill leachate-based MFCs.

Keywords: microbial fuel cells, landfill leachate, air-breathing cathode, performance study

Procedia PDF Downloads 304
3732 Analysis of Correlation Between Manufacturing Parameters and Mechanical Strength Followed by Uncertainty Propagation of Geometric Defects in Lattice Structures

Authors: Chetra Mang, Ahmadali Tahmasebimoradi, Xavier Lorang

Abstract:

Lattice structures are widely used in various applications, especially in aeronautic, aerospace, and medical applications because of their high performance properties. Thanks to advancement of the additive manufacturing technology, the lattice structures can be manufactured by different methods such as laser beam melting technology. However, the presence of geometric defects in the lattice structures is inevitable due to the manufacturing process. The geometric defects may have high impact on the mechanical strength of the structures. This work analyzes the correlation between the manufacturing parameters and the mechanical strengths of the lattice structures. To do that, two types of the lattice structures; body-centered cubic with z-struts (BCCZ) structures made of Inconel718, and body-centered cubic (BCC) structures made of Scalmalloy, are manufactured by laser melting beam machine using Taguchi design of experiment. Each structure is placed on the substrate with a specific position and orientation regarding the roller direction of deposed metal powder. The position and orientation are considered as the manufacturing parameters. The geometric defects of each beam in the lattice are characterized and used to build the geometric model in order to perform simulations. Then, the mechanical strengths are defined by the homogeneous response as Young's modulus and yield strength. The distribution of mechanical strengths is observed as a function of manufacturing parameters. The mechanical response of the BCCZ structure is stretch-dominated, i.e., the mechanical strengths are directly dependent on the strengths of the vertical beams. As the geometric defects of vertical beams are slightly changed based on their position/orientation on the manufacturing substrate, the mechanical strengths are less dispersed. The manufacturing parameters are less influenced on the mechanical strengths of the structure BCCZ. The mechanical response of the BCC structure is bending-dominated. The geometric defects of inclined beam are highly dispersed within a structure and also based on their position/orientation on the manufacturing substrate. For different position/orientation on the substrate, the mechanical responses are highly dispersed as well. This shows that the mechanical strengths are directly impacted by manufacturing parameters. In addition, this work is carried out to study the uncertainty propagation of the geometric defects on the mechanical strength of the BCC lattice structure made of Scalmalloy. To do that, we observe the distribution of mechanical strengths of the lattice according to the distribution of the geometric defects. A probability density law is determined based on a statistical hypothesis corresponding to the geometric defects of the inclined beams. The samples of inclined beams are then randomly drawn from the density law to build the lattice structure samples. The lattice samples are then used for simulation to characterize the mechanical strengths. The results reveal that the distribution of mechanical strengths of the structures with the same manufacturing parameters is less dispersed than one of the structures with different manufacturing parameters. Nevertheless, the dispersion of mechanical strengths due to the structures with the same manufacturing parameters are unneglectable.

Keywords: geometric defects, lattice structure, mechanical strength, uncertainty propagation

Procedia PDF Downloads 121
3731 Nanofluids and Hybrid Nanofluids: Comparative Study of Mixed Convection in a Round Bottom Flask

Authors: Hicham Salhi

Abstract:

This research project focuses on the numerical investigation of the mixed convection of Hybrid nanofluids in a round bottom flask commonly used in organic chemistry synthesis. The aim of this study is to improve the thermal properties of the reaction medium and enhance the rate of chemical reactions by using hybrid nanofluids. The flat bottom wall of the flask is maintained at a constant high temperature, while the top, left, and right walls are kept at a low temperature. The nanofluids used in this study contain suspended Cu and Al2O3 nanoparticles in pure water. The governing equations are solved numerically using the finite-volume approach and the Boussinesq approximation. The effects of the volume fraction of nanoparticles (φ) ranging from 0% to 5%, the Rayleigh number from 103 to 106, and the type of nanofluid (Cu and Al2O3) on the flow streamlines, isotherm distribution, and Nusselt number are examined in the simulation. The results indicate that the addition of Cu and Al2O3 nanoparticles increases the mean Nusselt number, which improves heat transfer and significantly alters the flow pattern. Moreover, the mean Nusselt number increases with increasing Rayleigh number and volume fraction, with Cu- Al2O3 hybrid nanofluid producing the best results. This research project focuses on the numerical investigation of the mixed convection of Hybrid nanofluids in a round bottom flask commonly used in organic chemistry synthesis. The aim of this study is to improve the thermal properties of the reaction medium and enhance the rate of chemical reactions by using hybrid nanofluids. The flat bottom wall of the flask is maintained at a constant high temperature, while the top, left, and right walls are kept at a low temperature. The nanofluids used in this study contain suspended Cu and Al2O3 nanoparticles in pure water. The governing equations are solved numerically using the finite-volume approach and the Boussinesq approximation. The effects of the volume fraction of nanoparticles (φ) ranging from 0% to 5%, the Rayleigh number from 103 to 106, and the type of nanofluid (Cu and Al2O3) on the flow streamlines, isotherm distribution, and Nusselt number are examined in the simulation. The results indicate that the addition of Cu and Al2O3 nanoparticles increases the mean Nusselt number, which improves heat transfer and significantly alters the flow pattern. Moreover, the mean Nusselt number increases with increasing Rayleigh number and volume fraction, with Cu- Al2O3 hybrid nanofluid producing the best results.

Keywords: bottom flask, mixed convection, hybrid nanofluids, numerical simulation

Procedia PDF Downloads 76
3730 Numerical Simulation of Von Karman Swirling Bioconvection Nanofluid Flow from a Deformable Rotating Disk

Authors: Ali Kadir, S. R. Mishra, M. Shamshuddin, O. Anwar Beg

Abstract:

Motivation- Rotating disk bio-reactors are fundamental to numerous medical/biochemical engineering processes including oxygen transfer, chromatography, purification and swirl-assisted pumping. The modern upsurge in biologically-enhanced engineering devices has embraced new phenomena including bioconvection of micro-organisms (photo-tactic, oxy-tactic, gyrotactic etc). The proven thermal performance superiority of nanofluids i.e. base fluids doped with engineered nanoparticles has also stimulated immense implementation in biomedical designs. Motivated by these emerging applications, we present a numerical thermofluid dynamic simulation of the transport phenomena in bioconvection nanofluid rotating disk bioreactor flow. Methodology- We study analytically and computationally the time-dependent three-dimensional viscous gyrotactic bioconvection in swirling nanofluid flow from a rotating disk configuration. The disk is also deformable i.e. able to extend (stretch) in the radial direction. Stefan blowing is included. The Buongiorno dilute nanofluid model is adopted wherein Brownian motion and thermophoresis are the dominant nanoscale effects. The primitive conservation equations for mass, radial, tangential and axial momentum, heat (energy), nanoparticle concentration and micro-organism density function are formulated in a cylindrical polar coordinate system with appropriate wall and free stream boundary conditions. A mass convective condition is also incorporated at the disk surface. Forced convection is considered i.e. buoyancy forces are neglected. This highly nonlinear, strongly coupled system of unsteady partial differential equations is normalized with the classical Von Karman and other transformations to render the boundary value problem (BVP) into an ordinary differential system which is solved with the efficient Adomian decomposition method (ADM). Validation with earlier Runge-Kutta shooting computations in the literature is also conducted. Extensive computations are presented (with the aid of MATLAB symbolic software) for radial and circumferential velocity components, temperature, nanoparticle concentration, micro-organism density number and gradients of these functions at the disk surface (radial local skin friction, local circumferential skin friction, Local Nusselt number, Local Sherwood number, motile microorganism mass transfer rate). Main Findings- Increasing radial stretching parameter decreases radial velocity and radial skin friction, reduces azimuthal velocity and skin friction, decreases local Nusselt number and motile micro-organism mass wall flux whereas it increases nano-particle local Sherwood number. Disk deceleration accelerates the radial flow, damps the azimuthal flow, decreases temperatures and thermal boundary layer thickness, depletes the nano-particle concentration magnitudes (and associated nano-particle species boundary layer thickness) and furthermore decreases the micro-organism density number and gyrotactic micro-organism species boundary layer thickness. Increasing Stefan blowing accelerates the radial flow and azimuthal (circumferential flow), elevates temperatures of the nanofluid, boosts nano-particle concentration (volume fraction) and gyrotactic micro-organism density number magnitudes whereas suction generates the reverse effects. Increasing suction effect reduces radial skin friction and azimuthal skin friction, local Nusselt number, and motile micro-organism wall mass flux whereas it enhances the nano-particle species local Sherwood number. Conclusions - Important transport characteristics are identified of relevance to real bioreactor nanotechnological systems not discussed in previous works. ADM is shown to achieve very rapid convergence and highly accurate solutions and shows excellent promise in simulating swirling multi-physical nano-bioconvection fluid dynamics problems. Furthermore, it provides an excellent complement to more general commercial computational fluid dynamics simulations.

Keywords: bio-nanofluids, rotating disk bioreactors, Von Karman swirling flow, numerical solutions

Procedia PDF Downloads 153
3729 Comparison of Cardiometabolic Risk Factors in Lean Versus Overweight/Obese Peri-Urban Female Adolescent School Learners in Mthatha, South Africa: A Pilot Case Control Study

Authors: Benedicta N. Nkeh-Chungag, Constance R. Sewani-Rusike, Isaac M. Malema, Daniel T. Goon, Oladele V. Adeniyi, Idowu A. Ajayi

Abstract:

Background: Childhood and adolescent obesity is an important predictor of adult cardiometabolic diseases. Current data on age- and gender-specific cardiometabolic risk factors are lacking in the peri-urban Eastern Cape Province, South Africa. However, such information is important in designing innovative strategies to promote healthy living among children and adolescents. The purpose of this pilot study was to compare and determine the extent of cardiometabolic risk factors between samples of lean and overweight/obese adolescent population in a peri-urban township of South Africa. Methods: In this case-control study, age-matched, non-pregnant and non-lactating female adolescents consisting of equal number of cases (50 overweight/obese) and control (50 lean) participated in the study. Fasting venous blood samples were obtained for total cholesterol (TC), low-density lipoprotein cholesterol (LDL-C), high-density lipoprotein cholesterol (HDL-C), triglyceride (Trig), highly sensitive C-reactive protein (hsCRP) and blood sugar. Anthropometric measurements included weight, height, waist and hip circumferences. Body mass index was calculated. Blood pressure was measured; and metabolic syndrome was assessed using appropriate diagnostic criteria for children and adolescents. Results: Of the 76 participants with complete data, 12/38 of the overweight/obese and 1/38 of the lean group met the criteria for adolescent metabolic syndrome. All cardiometabolic risk factors were elevated in the overweight/obese group compared with the lean group: low HDL-C (RR = 2.21), elevated TC (RR = 1.23), elevated LDL-C (RR = 1.42), elevated Trig (RR = 1.73), and elevated hsCRP (RR = 1.9). There were significant atherosclerotic indices among the overweight/obese group compared with the lean group: TC/HDL and LDL/HDL (2.99±0.91 vs 2.63±0.48; p=0.016 and 1.73±0.61 vs 1.41±0.46; p= 0.014, respectively). Conclusion: There are multiple cardiometabolic risk factors among the overweight/obese female adolescent group compared with lean adolescent group in the study. Female adolescent who are overweight and obese have higher relative risks of developing cardiometabolic diseases compared with their lean counterparts in the peri-urban Mthatha, South Africa. School health programme focusing on promoting physical exercise, healthy eating and keeping appropriate weight are needed in the country.

Keywords: adolescents, cardiometabolic risk factors, obesity, peri-urban South Africa

Procedia PDF Downloads 464
3728 Energy Performance of Buildings Due to Downscaled Seasonal Models

Authors: Anastasia K. Eleftheriadou, Athanasios Sfetsos, Nikolaos Gounaris

Abstract:

The present work examines the suitability of a seasonal forecasting model downscaled with a very high spatial resolution in order to assess the energy performance and requirements of buildings. The application of the developed model is applied on Greece for a period and with a forecast horizon of 5 months in the future. Greece, as a country in the middle of a financial crisis and facing serious societal challenges, is also very sensitive to climate changes. The commonly used method for the correlation of climate change with the buildings energy consumption is the concept of Degree Days (DD). This method can be applied to heating and cooling systems for a better management of environmental, economic and energy crisis, and can be used as medium (3-6 months) planning tools in order to predict the building needs and country’s requirements for residential energy use.

Keywords: downscaled seasonal models, degree days, energy performance

Procedia PDF Downloads 445
3727 Expected Present Value of Losses in the Computation of Optimum Seismic Design Parameters

Authors: J. García-Pérez

Abstract:

An approach to compute optimum seismic design parameters is presented. It is based on the optimization of the expected present value of the total cost, which includes the initial cost of structures as well as the cost due to earthquakes. Different types of seismicity models are considered, including one for characteristic earthquakes. Uncertainties are included in some variables to observe the influence on optimum values. Optimum seismic design coefficients are computed for three different structural types representing high, medium and low rise buildings, located near and far from the seismic sources. Ordinary and important structures are considered in the analysis. The results of optimum values show an important influence of seismicity models as well as of uncertainties on the variables.

Keywords: importance factors, optimum parameters, seismic losses, seismic risk, total cost

Procedia PDF Downloads 280
3726 Elastic and Thermal Behaviour of LaX (X= Cd, Hg) Intermetallics: A DFT Study

Authors: Gitanjali Pagare, Hansa Devi, S. P. Sanyal

Abstract:

Full-potential linearized augmented plane wave (FLAPW) method has been employed within the generalized gradient approximation (GGA) and local spin density approximation (LSDA) as the exchange correlation potential to investigate elastic properties of LaX (X = Cd and Hg) in their B2-type (CsCl) crystal structure. The calculated ground state properties such as lattice constant (a0), bulk modulus (B) and pressure derivative of bulk modulus (B') agree well with the available experimental results. The second order elastic constants (C11, C12 and C44) have been calculated. The ductility or brittleness of these intermetallic compounds is predicted by using Pugh’s rule B/GH and Cauchy’s pressure (C12-C44). The calculated results indicate that LaHg is the ductile whereas LaCd is brittle in nature.

Keywords: ductility/brittleness, elastic constants, equation of states, FP-LAPW method, intermetallics

Procedia PDF Downloads 439
3725 Synergistic Extraction Study of Cobalt (II) from Sulfate Medium by Mixtures of Capric Acid and Tri-N-Octylphosphine Oxide in Chloroform

Authors: F. Adjel, S. Almi, D. Barkat

Abstract:

The synergistic solvent extraction of cobalt (II) from 0.33 mol dm-3 Na2SO4 aqueous solutions with capric acid (HL) in the absence and presence of tri-n-octylphosphine oxide (TOPO) in chloroform at 25°C, has been studied. The extracted species when the capric acid compound was used alone, is CoL2(HL)2. In the presence of TOPO, a remarkable enhancement on the extraction of nickel (II) with 0.02 mol dm-3 capric acid was observed upon the addition of 0.0025 to 0.01 mol dm-3 TOPO in chloroform. From an synergistic extraction- equilibrium study, the synergistic enhancement was ascribed to the adduct formation CoL2(HL)2 n(TOPO). The TOPO-HL interaction strongly influences the synergistic extraction efficiency. The synergistic extraction stoichiometry of cobalt (II) with capric acid and TOPO is studied with the methods of slope analysis. The equilibrium constants were determined.

Keywords: solvent extraction, cobalt (II), capric acid, TOPO, synergism

Procedia PDF Downloads 517
3724 Folding of β-Structures via the Polarized Structure-Specific Backbone Charge (PSBC) Model

Authors: Yew Mun Yip, Dawei Zhang

Abstract:

Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

Procedia PDF Downloads 263
3723 Superconducting Properties of Fe Doped in Cu-Site of Bi1.6Pb0.4Sr2Ca2Cu3-xFexOy

Authors: M. A. Suazlina, H. Azhan, S. A. Syamsyir, S. Y. S. Yusainee

Abstract:

Fe2O3 was doped to Bi-2223 superconductor prepared in bulk form using high purity oxide powders via solid state reaction technique with intermediate grinding. A stiochiometric of x=0.00, 0.02, 0.04, 0.06, 0.08 and 0.10 Fe are systematically added to the well balanced Bi1.6Pb0.4Sr2Ca2Cu3-xFexOy in order to trace the effect of Fe doping to the system. Microstructure, resistive transitions, phase volume, and cell parameters were hence investigated. Substitution of Fe is found to slowly decrease the Bi-2223 phase volume and the resistive transitions for x=0.00 – 0.10 samples whereas accelerated formation of the Bi-2212 phase is detected for further substitutions. Changes in superconducting properties of Fe-doping Bi-2223 system were discussed and the findings were further compared with available literature.

Keywords: BSCCO, critical temperature, critical current density, XRD, flux pinning

Procedia PDF Downloads 387
3722 Pedestrian Safe Bumper Design from Commingled Glass Fiber/Polypropylene Reinforced Sandwich Composites

Authors: L. Onal

Abstract:

The aim of this study is to optimize manufacturing process for thermoplastic sandwich composite structures for the pedestrian safety of automobiles subjected to collision condition. In particular, cost-effective manufacturing techniques for sandwich structures with commingled GF/PP skins and low-density foam cores are being investigated. The performance of these structures under bending load is being studied. Samples are manufactured using compression moulding technique. The relationship of this performance to processing parameters such as mould temperature, moulding time, moulding pressure and sequence of the layers during moulding is being investigated. The results of bending tests are discussed in the light of the moulding conditions and conclusions are given regarding optimum set of processing conditions using the compression moulding route

Keywords: twintex, flexural properties, automobile composites, sandwich structures

Procedia PDF Downloads 422
3721 Bioremediation of Phenanthrene by Monocultures and Mixed Culture Bacteria Isolated from Contaminated Soil

Authors: A. Fazilah, I. Darah, I. Noraznawati

Abstract:

Three different bacteria capable of degrading phenanthrene were isolated from hydrocarbon contaminated site. In this study, the phenanthrene-degrading activity by defined monoculture was determined and mixed culture was identified as Acinetobacter sp. P3d, Bacillus sp. P4a and Pseudomonas sp. P6. All bacteria were able to grow in a minimal salt medium saturated with phenanthrene as the sole source of carbon and energy. Phenanthrene degradation efficiencies by different combinations (consortia) of these bacteria were investigated and their phenanthrene degradation was evaluated by gas chromatography. Among the monocultures, Pseudomonas sp. P6 exhibited 58.71% activity compared to Acinetobacter sp. P3d and Bacillus sp. P4a which were 56.97% and 53.05%, respectively after 28 days of cultivation. All consortia showed high phenanthrene elimination which were 95.64, 79.37, 87.19, 79.21% for Consortia A, B, C and D, respectively. The results indicate that all of the bacteria isolated may effectively degrade target chemical and have a promising application in bioremediation of hydrocarbon contaminated soil purposes.

Keywords: phenanthrene, consortia, acinetobacter sp. P3d, bacillus sp. P4a, pseudomonas sp. P6

Procedia PDF Downloads 290
3720 Communication Experience and the Perception of Media Richness among Parents Working Overseas and Their Children Left-behind in the Philippines

Authors: Dennis Caasi

Abstract:

This study analyzed four knowledge-building elements of channel expansion theory namely: communication media, communication content, communication partner, and communication influence vis-à- vis media richness dimensions among parents working overseas and their left-behind children in the Philippines. Results reveal that both parents and children consumed four out of six mediated communications tested in this research, spent one to four days a week connecting, between 30 minutes to 3 hours per engagement, and media consumption is dependent on the message content and media literacy of parents. Family, academic, household, and health were the common communication topics and parents dictate which channel to use. All six medium tested received high ratings based on the media richness constructs.

Keywords: channel expansion theory, computer-mediated communication, media richness theory, overseas Filipino worker

Procedia PDF Downloads 335
3719 Bioactive Substances-Loaded Water-in-Oil/Oil-in-Water Emulsions for Dietary Supplementation in the Elderly

Authors: Agnieszka Markowska-Radomska, Ewa Dluska

Abstract:

Maintaining a bioactive substances dense diet is important for the elderly, especially to prevent diseases and to support healthy ageing. Adequate bioactive substances intake can reduce the risk of developing chronic diseases (e.g. cardiovascular, osteoporosis, neurodegenerative syndromes, diseases of the oral cavity, gastrointestinal (GI) disorders, diabetes, and cancer). This can be achieved by introducing a comprehensive supplementation of components necessary for the proper functioning of the ageing body. The paper proposes the multiple emulsions of the W1/O/W2 (water-in-oil-in-water) type as carriers for effective co-encapsulation and co-delivery of bioactive substances in supplementation of the elderly. Multiple emulsions are complex structured systems ("drops in drops"). The functional structure of the W1/O/W2 emulsion enables (i) incorporation of one or more bioactive components (lipophilic and hydrophilic); (ii) enhancement of stability and bioavailability of encapsulated substances; (iii) prevention of interactions between substances, as well as with the external environment, delivery to a specific location; and (iv) release in a controlled manner. The multiple emulsions were prepared by a one-step method in the Couette-Taylor flow (CTF) contactor in a continuous manner. In general, a two-step emulsification process is used to obtain multiple emulsions. The paper contains a proposal of emulsion functionalization by introducing pH-responsive biopolymer—carboxymethylcellulose sodium salt (CMC-Na) to the external phase, which made it possible to achieve a release of components controlled by the pH of the gastrointestinal environment. The membrane phase of emulsions was soybean oil. The W1/O/W2 emulsions were evaluated for their characteristics (drops size/drop size distribution, volume packing fraction), encapsulation efficiency and stability during storage (to 30 days) at 4ºC and 25ºC. Also, the in vitro multi-substance co-release process were investigated in a simulated gastrointestinal environment (different pH and composition of release medium). Three groups of stable multiple emulsions were obtained: emulsions I with co-encapsulated vitamins B12, B6 and resveratrol; emulsions II with vitamin A and β-carotene; and emulsions III with vitamins C, E and D3. The substances were encapsulated in the appropriate emulsion phases depending on the solubility. For all emulsions, high encapsulation efficience (over 95%) and high volume packing fraction of internal droplets (0.54-0.76) were reached. In addition, due to the presence of a polymer (CMC-Na) with adhesive properties, high encapsulation stability during emulsions storage were achieved. The co-release study of encapsulated bioactive substances confirmed the possibility to modify the release profiles. It was found that the releasing process can be controlled through the composition, structure, physicochemical parameters of emulsions and pH of the release medium. The results showed that the obtained multiple emulsions might be used as potential liquid complex carriers for controlled/modified/site-specific co-delivery of bioactive substances in dietary supplementation in the elderly.

Keywords: bioactive substance co-release, co-encapsulation, elderly supplementation, multiple emulsion

Procedia PDF Downloads 192
3718 Evolution and Merging of Double-Diffusive Layers in a Vertically Stable Compositional Field

Authors: Ila Thakur, Atul Srivastava, Shyamprasad Karagadde

Abstract:

The phenomenon of double-diffusive convection is driven by density gradients created by two different components (e.g., temperature and concentration) having different molecular diffusivities. The evolution of horizontal double-diffusive layers (DDLs) is one of the outcomes of double-diffusive convection occurring in a laterally/vertically cooled rectangular cavity having a pre-existing vertically stable composition field. The present work mainly focuses on different characteristics of the formation and merging of double-diffusive layers by imposing lateral/vertical thermal gradients in a vertically stable compositional field. A CFD-based twodimensional fluent model has been developed for the investigation of the aforesaid phenomena. The configuration containing vertical thermal gradients shows the evolution and merging of DDLs, where, elements from the same horizontal plane move vertically and mix with surroundings, creating a horizontal layer. In the configuration of lateral thermal gradients, a specially oriented convective roll was found inside each DDL and each roll was driven by the competing density change due to the already existing composition field and imposed thermal field. When the thermal boundary layer near the vertical wall penetrates the salinity interface, it can disrupt the compositional interface and can lead to layer merging. Different analytical scales were quantified and compared for both configurations. Various combinations of solutal and thermal Rayleigh numbers were investigated to get three different regimes, namely; stagnant regime, layered regime and unicellular regime. For a particular solutal Rayleigh number, a layered structure can originate only for a range of thermal Rayleigh numbers. Lower thermal Rayleigh numbers correspond to a diffusion-dominated stagnant regime. Very high thermal Rayleigh corresponds to a unicellular regime with high convective mixing. Different plots identifying these three regimes, number, thickness and time of existence of DDLs have been studied and plotted. For a given solutal Rayleigh number, an increase in thermal Rayleigh number increases the width but decreases both the number and time of existence of DDLs in the fluid domain. Sudden peaks in the velocity and heat transfer coefficient have also been observed and discussed at the time of merging. The present study is expected to be useful in correlating the double-diffusive convection in many large-scale applications including oceanography, metallurgy, geology, etc. The model has also been developed for three-dimensional geometry, but the results were quite similar to that of 2-D simulations.

Keywords: double diffusive layers, natural convection, Rayleigh number, thermal gradients, compositional gradients

Procedia PDF Downloads 78
3717 Grassland Development on Evacuated Sites for Wildlife Conservation in Satpura Tiger Reserve, India

Authors: Anjana Rajput, Sandeep Chouksey, Bhaskar Bhandari, Shimpi Chourasia

Abstract:

Ecologically, grassland is any plant community dominated by grasses, whether they exist naturally or because of management practices. Most forest grasslands are anthropogenic and established plant communities planted for forage production, though some are established for soil and water conservation and wildlife habitat. In Satpura Tiger Reserve, Madhya Pradesh, India, most of the grasslands have been established on evacuated village sites. Total of 42 villages evacuated, and study was carried out in 23 sites to evaluate habitat improvement. Grasslands were classified into three categories, i.e., evacuated sites, established sites, and controlled sites. During the present study impact of various management interventions on grassland health was assessed. Grasslands assessment was done for its composition, status of palatable and non-palatable grasses, the status of herbs and legumes, status of weeds species, and carrying capacity of particular grassland. Presence of wild herbivore species in the grasslands with their abundance, availability of water resources was also assessed. Grassland productivity is dependent mainly on the biotic and abiotic components of the area, but management interventions may also play an important role in grassland composition and productivity. Variation in the status of palatable and non-palatable grasses, legumes, and weeds was recorded and found effected by management intervention practices. Overall in all the studied grasslands, the most dominant grasses recorded are Themeda quadrivalvis, Dichanthium annulatum, Ischaemum indicum, Oplismenus burmanii, Setaria pumilla, Cynodon dactylon, Heteropogon contortus, and Eragrostis tenella. Presence of wild herbivores, i.e., Chital, Sambar, Bison, Bluebull, Chinkara, Barking deer in the grassland area has been recorded through the installation of camera traps and estimated their abundance. Assessment of developed grasslands was done in terms of habitat suitability for Chital (Axis axis) and Sambar (Rusa unicolor). The parameters considered for suitability modeling are biotic and abiotic life requisite components existing in the area, i.e., density of grasses, density of legumes, availability of water, site elevation, site distance from human habitation. Findings of the present study would be useful for further grassland management and animal translocation programmes.

Keywords: carrying capacity, dominant grasses, grassland, habitat suitability, management intervention, wild herbivore

Procedia PDF Downloads 121
3716 Effect of Dust Rejected by Iron and Steel Complex on Roots of Bean Phaseolus vulgaris

Authors: Labiba Zerari Bourafa, Djebar Mohamed Reda, Berrebah Houria, Khadri Sihem, Chiheb Linda

Abstract:

The study of the effect of metal dust (pollutants) was performed on higher plant white beans Phaseolus vulgaris; the experience took place in cellular toxicology laboratory (in vitro culture). The seeds of the bean Phaseolus vulgaris are cultured in a metal contaminated dust medium (a single treatment by different increasing doses), at a rate of 10 seeds per box, for 10 days. The measurement of morpho-metric parameters is performed during the first 96 hours that follow the germination; while the dosage of the proline, the protein content and histological sections are formed on the tenth day (240 h). All morpho-metric and biochemical parameters measured were highly disturbed by metal dust; histological sections confirm this disurbance.

Keywords: conductive fabrics, metal dust, osmoticums, roots, Phaseolus vulgaris

Procedia PDF Downloads 372
3715 Synergistic Extraction of Cobalt (II) from Sulfate Medium by Mixtures of Capric Acid and Methyl Isobutyl Cétone in Chloroform

Authors: F. Adjel, C. Bensmail, S. Almi, D. Barkat

Abstract:

The synergistic solvent extraction of cobalt (II) from 0.33 mol dm^-3 Na2SO4 aqueous solutions with capric acid (HL) in the absence and presence of methyl isobutyl cétone (MIBK) in chloroform at 25°C, has been studied. The extracted species when the capric acid compound was used alone, is CoL2(HL)2. In the presence of MIBK, a remarkable enhancement on the extraction of nickel (II) with 0.02 mol dm^-3 capric acid was observed upon the addition of 0.0025 to 0.01 mol dm^-3 MIBK in chloroform. From a synergistic extraction-equilibrium study, the synergistic enhancement was ascribed to the adduct formation CoL2(HL)2 n(MIBK). The MIBK-HL interaction strongly influences the synergistic extraction efficiency. The synergistic extraction stoichiometry of cobalt (II) with capric acid and MIBK is studied with the methods of slope analysis. The equilibrium constants were determined.

Keywords: solvent extraction, cobalt (II), capric acid, MIBK, synergism

Procedia PDF Downloads 484
3714 Factors Affecting the Occurrence of Cracks on Road Surfaces and the Causes of Their Formation

Authors: Ainura Kairanbayeva

Abstract:

Currently, the issue of maintaining the operational condition of highways at the required level is acute in Kazakhstan. The impact of landslides on the state of the road industry in Kazakhstan has been poorly studied. This article presents the classification of natural hazards and examines the influence of atmospheric natural processes on the operational condition of the sections of the highway "Ayusai–Kosmostantsia" passing along the mountain slopes of the Trans-Ili Alatau. According to the results of field studies, multi-turn reflected cracks have been identified, this is also due to the fact that the base of the road is made of a sand-gravel mixture and is not treated with reinforcing additives and the actual density of the asphalt concrete pavement is below regulatory requirements.

Keywords: building materials and products, construction of highways and engineering structures, construction processes, displacements of the earth's surface, geodynamic processes

Procedia PDF Downloads 74
3713 Mathematical Analysis of Matrix and Filler Formulation in Composite Materials

Authors: Olusegun A. Afolabi, Ndivhuwo Ndou

Abstract:

Composite material is an important area that has gained global visibility in many research fields in recent years. Composite material is the combination of separate materials with different properties to form a single material having different properties from the parent materials. Material composition and combination is an important aspect of composite material. The focus of this study is to provide insight into an easy way of calculating the compositions and formulations of constituent materials that make up any composite material. The compositions of the matrix and filler used for fabricating composite materials are taken into consideration. From the composite fabricated, data can be collected and analyzed based on the test and characterizations such as tensile, flexural, compression, impact, hardness, etc. Also, the densities of the matrix and the filler with regard to their constituent materials are discussed.

Keywords: composite material, density, filler, matrix, percentage weight, volume fraction

Procedia PDF Downloads 62
3712 Isolation and Molecular Identification of Two Fungal Strains Capable of Degrading hydrocarbon Contaminants on Saudi Arabian Environment

Authors: Amr A. EL Hanafy, Yasir Anwar, Saleh A. Mohamed, Saleh Mohamed Saleh Al-Garni, Jamal S. M. Sabir , Osama A. H. Abu Zinadah, Mohamed Morsi Ahmed

Abstract:

In the vicinity of the red sea about 15 fungi species were isolated from oil contaminated sites. On the basis of aptitude to degrade the crude oil and DCPIP assay, two fungal isolates were selected amongst 15 oil degrading strains. Analysis of ITS-1, ITS-2 and amplicon pyrosequencing studies of fungal diversity revealed that these strains belong to Penicillium and Aspergillus species. Two strains that proved to be the most efficient in degrading crude oil was Aspergillus niger (54 %) and Penicillium commune (48 %) Subsequent to two weeks of cultivation in BHS medium the degradation rate were recorded by using spectrophotometer and GC-MS. Hence, it is cleared that these fungal strains has the capability of degradation and can be utilized for cleaning the Saudi Arabian environment.

Keywords: fungal strains, hydrocarbon contaminants, molecular identification, biodegradation, GC-MS

Procedia PDF Downloads 516
3711 The Effectiveness of Using Dramatic Conventions as the Teaching Strategy on Self-Efficacy for Children With Autism Spectrum Disorder

Authors: Tso Sheng-Yang, Wang Tien-Ni

Abstract:

Introduction and Purpose: Previous researchers have documented children with ASD (Autism Spectrum Disorders) prefer to escaping internal privates and external privates when they face tough conditions they can’t control or they don’t like.Especially, when children with ASD need to learn challenging tasks, such us Chinese language, their inappropriate behaviors will occur apparently. Recently, researchers apply positive behavior support strategies for children with ASD to enhance their self-efficacy and therefore to reduce their adverse behaviors. Thus, the purpose of this research was to design a series of lecture based on art therapy and to evaluate its effectiveness on the child’s self-efficacy. Method: This research was the single-case design study that recruited a high school boy with ASD. Whole research can be separated into three conditions. First, baseline condition, before the class started and ended, the researcher collected participant’s competencies of self-efficacy every session. In intervention condition, the research used dramatic conventions to teach the child in Chinese language twice a week.When the data was stable across three documents, the period entered to the maintenance condition. In maintenance condition, the researcher only collected the score of self-efficacynot to do other interventions five times a month to represent the effectiveness of maintenance.The time and frequency of data collection among three conditions are identical. Concerning art therapy, the common approach, e.g., music, drama, or painting is to use art medium as independent variable. Due to visual cues of art medium, the ASD can be easily to gain joint attention with teachers. Besides, the ASD have difficulties in understanding abstract objectives Thus, using the drama convention is helpful for the ASD to construct the environment and understand the context of Classical Chinese. By real operation, it can improve the ASD to understand the context and construct prior knowledge. Result: Bassd on the 10-points Likert scale and research, we product following results. (a) In baseline condition, the average score of self-efficacyis 1.12 points, rangedfrom 1 to 2 points, and the level change is 0 point. (b)In intervention condition, the average score of self-efficacy is 7.66 points rangedfrom 7 to 9 points, and the level change is 1 point. (c)In maintenance condition, the average score of self-efficacy is 6.66 points rangedfrom 6 to 7 points, and the level change is 1 point. Concerning immediacy of change, between baseline and intervention conditions, the difference is 5 points. No overlaps were found between these two conditions. Conclusion: According to the result, we find that it is effective that using dramatic conventions a s teaching strategies to teach children with ASD. The result presents the score of self-efficacyimmediately enhances when the dramatic conventions commences. Thus, we suggest the teacher can use this approach and adjust, based on the student’s trait, to teach the ASD on difficult task.

Keywords: dramatic conventions, autism spectrum disorder, slef-efficacy, teaching strategy

Procedia PDF Downloads 81
3710 Magnetic Fluctuations in the Terrestrial Magnetosheath

Authors: Alexandre Gurchumelia, Luca Sorriso-Valvo, David Burgess, Khatuna Elbakidze, Oleg Kharshiladze, Diana Kvaratskhelia

Abstract:

The terrestrial magnetosheath is a highly turbulent medium, with a high level of magnetic1field fluctuations throughout a broad range of scales. These often include an inertial range where a2magnetohydrodynamic turbulent cascade is observed. The multifractal properties of the turbulent3cascade, strictly related to intermittency, are observed here during the transition from quasi-parallel to4quasi-perpendicular magnetic field with respect to the bow-shock normal. The different multifractal5behavior in the two regions is analyzed. A standard coarse-graining technique has been used6to evaluate the generalized dimensions and the corresponding multifractal spectrumf(α). A7p-model fit provided a quantitative measure of multifractality and intermittency, to be compared with8standard indicators: the width of the multifractal spectrum, the peak of the kurtosis, and its scaling9exponent. Results show a clear transition and sharp differences in the intermittency properties for the two regions.

Keywords: magnetos heath, turbulence, multifractal, instabilities

Procedia PDF Downloads 172
3709 A Conceptual Study for Investigating the Creation of Energy and Understanding the Properties of Nothing

Authors: Mahmoud Reza Hosseini

Abstract:

The universe is in a continuous expansion process, resulting in the reduction of its density and temperature. Also, by extrapolating back from its current state, the universe at its early times is studied, known as the big bang theory. According to this theory, moments after creation, the universe was an extremely hot and dense environment. However, its rapid expansion due to nuclear fusion led to a reduction in its temperature and density. This is evidenced through the cosmic microwave background and the universe structure at a large scale. However, extrapolating back further from this early state reaches singularity, which cannot be explained by modern physics, and the big bang theory is no longer valid. In addition, one can expect a nonuniform energy distribution across the universe from a sudden expansion. However, highly accurate measurements reveal an equal temperature mapping across the universe, which is contradictory to the big bang principles. To resolve this issue, it is believed that cosmic inflation occurred at the very early stages of the birth of the universe. According to the cosmic inflation theory, the elements which formed the universe underwent a phase of exponential growth due to the existence of a large cosmological constant. The inflation phase allows the uniform distribution of energy so that an equal maximum temperature can be achieved across the early universe. Also, the evidence of quantum fluctuations of this stage provides a means for studying the types of imperfections the universe would begin with. Although well-established theories such as cosmic inflation and the big bang together provide a comprehensive picture of the early universe and how it evolved into its current state, they are unable to address the singularity paradox at the time of universe creation. Therefore, a practical model capable of describing how the universe was initiated is needed. This research series aims at addressing the singularity issue by introducing a state of energy called a "neutral state," possessing an energy level that is referred to as the "base energy." The governing principles of base energy are discussed in detail in our second paper in the series "A Conceptual Study for Addressing the Singularity of the Emerging Universe," which is discussed in detail. To establish a complete picture, the origin of the base energy should be identified and studied. In this research paper, the mechanism which led to the emergence of this natural state and its corresponding base energy is proposed. In addition, the effect of the base energy in the space-time fabric is discussed. Finally, the possible role of the base energy in quantization and energy exchange is investigated. Therefore, the proposed concept in this research series provides a road map for enhancing our understating of the universe's creation from nothing and its evolution and discusses the possibility of base energy as one of the main building blocks of this universe.

Keywords: big bang, cosmic inflation, birth of universe, energy creation, universe evolution

Procedia PDF Downloads 90
3708 Brand Content Optimization: A Major Challenge for Sellers on Marketplaces

Authors: Richardson Ciguene, Bertrand Marron, Nicolas Habert

Abstract:

Today, more and more consumers are purchasing their products and services online. At the same time, the penetration rate of very small and medium-sized businesses on marketplaces continues to increase, which has the direct impact of intensifying competition between sellers. Thus, only the best-optimized deals are ranked well by algorithms and are visible to consumers. However, it is almost impossible to know all the Brand Content rules and criteria established by marketplaces, which is essential to optimizing their product sheets, especially since these rules change constantly. In this paper, we propose to detail this question of Brand Content optimization by taking into account the case of Amazon in order to capture the scientific dimension behind such a subject. In a second step, we will present the genesis of our research project, DEEPERFECT, which aims to set up original methods and effective tools in order to help sellers present on marketplaces in the optimization of their branded content.

Keywords: e-commerce, scoring, marketplace, Amazon, brand content, product sheets

Procedia PDF Downloads 118
3707 Theoretical Prediction of the Structural, Elastic, Electronic, Optical, and Thermal Properties of Cubic Perovskites CsXF3 (X = Ca, Sr, and Hg) under Pressure Effect

Authors: M. A. Ghebouli, A. Bouhemadou, H. Choutri, L. Louaila

Abstract:

Some physical properties of the cubic perovskites CsXF3 (X = Sr, Ca, and Hg) have been investigated using pseudopotential plane–wave (PP-PW) method based on the density functional theory (DFT). The calculated lattice constants within GGA (PBE) and LDA (CA-PZ) agree reasonably with the available experiment data. The elastic constants and their pressure derivatives are predicted using the static finite strain technique. We derived the bulk and shear moduli, Young’s modulus, Poisson’s ratio and Lamé’s constants for ideal polycrystalline aggregates. The analysis of B/G ratio indicates that CsXF3 (X = Ca, Sr, and Hg) are ductile materials. The thermal effect on the volume, bulk modulus, heat capacities CV, CP, and Debye temperature was predicted.

Keywords: perovskite, PP-PW method, elastic constants, electronic band structure

Procedia PDF Downloads 429