Search results for: dielectric spectroscopy

Authors: Josef Fládr, Jiří Němeček, Veronika Koudelková, Petr Bílý

Abstract:

Mechanical parameters of cementitious composites differ quite significantly based on the composition of cement matrix. They are also influenced by mixing times and procedure. The research presented in this paper was aimed at identification of differences in microstructure of normal strength (NSC) and differently mixed high strength (HSC) cementitious composites. Scanning electron microscopy (SEM) investigation together with energy dispersive X-ray spectroscopy (EDX) phase analysis of NSC and HSC samples was conducted. Evaluation of interfacial transition zone (ITZ) between the aggregate and cement matrix was performed. Volume share, thickness, porosity and composition of ITZ were studied. In case of HSC, samples obtained by several different mixing procedures were compared in order to find the most suitable procedure. In case of NSC, ITZ was identified around 40-50% of aggregate grains and its thickness typically ranged between 10 and 40 µm. Higher porosity and lower share of clinker was observed in this area as a result of increased water-to-cement ratio (w/c) and the lack of fine particles improving the grading curve of the aggregate. Typical ITZ with lower content of Ca was observed only in one HSC sample, where it was developed around less than 15% of aggregate grains. The typical thickness of ITZ in this sample was similar to ITZ in NSC (between 5 and 40 µm). In the remaining four HSC samples, no ITZ was observed. In general, the share of ITZ in HSC samples was found to be significantly smaller than in NSC samples. As ITZ is the weakest part of the material, this result explains to large extent the improved mechanical properties of HSC compared to NSC. Based on the comparison of characteristics of ITZ in HSC samples prepared by different mixing procedures, the most suitable mixing procedure from the point of view of properties of ITZ was identified.

Keywords: electron diffraction spectroscopy, high strength concrete, interfacial transition zone, normal strength concrete, scanning electron microscopy

Procedia PDF Downloads 280

Authors: Rosemary Anibogwu, Kavita Sharma, Karl De Jesus

Abstract:

Sagebrush is an abundant and naturally occurring plant in the Intermountain West region of the United States. The plant contains an array of bioactive compounds such as flavonoids, terpenoids, sterols, and phenolic acids. It is important to identify and characterize these compounds because Native Americans use sagebrush as herbal medicine. These compounds are also utilized for preventing infection in wounds, treating headaches and colds, and possess antitumor properties. This research is an exploratory study on the sesquiterpene present in the leaves of sagebrush. The leaf foliage was extracted with 100 % chloroform and 100 % methanol. The percentage yield for the crude was considerably higher in chloroform. The Thin Layer Chromatography (TLC) analysis of the crude extracted unveiled a brown band at Rf = 0.25 and a dark brown band at Rf = 0.74, along with three unknown faint bands the 254 nm UV lamp. Furthermore, the two distinct brown (Achillin) and dark brown band (Hydroxyachillin) in TLC were further utilized in the isolation of pure compounds with column chromatography. The structures of Achillin and Hydroxyachillin were elucidated based on extensive spectroscopic analysis, including TLC, High-Performance Liquid Chromatography (HPLC), 1D- and 2D-Nuclear Magnetic Resonance (NMR), and Mass Spectroscopy (MS). The antioxidant activities of crude extract and three pure compounds were evaluated in terms of their peroxyl radical scavenging by Ferric Reducing Ability of Plasma (FRAP) and 1,1-Diphenyl-2-picryl-hydrazyl (DPPH) methods. The crude extract showed the antioxidant activity of 18.99 ± 0.51 µmol TEg -1 FW for FRAP and 11.59 ± 0.38 µmol TEg -1 FW for DPPH. The activities of Achillin, Hydroxyachillin, and Quercetagetin trimethyl ether were 13.03, 15.90 and 14.02 µmol TEg -1 FW respectively for the FRAP assay. The three purified compounds have been submitted to the National Cancer Institute 60 cancer cell line for further study.

Keywords: HPLC, nuclear magnetic resonance spectroscopy, sagebrush, sesquiterpene lactones

Procedia PDF Downloads 111

Authors: Haiming Wen, Isabella J. Van Rooyen

Abstract:

Tristructural isotropic (TRISO)-coated fuel particles are designed as nuclear fuel for high-temperature gas reactors. TRISO coating consists of layers of carbon buffer, inner pyrolytic carbon (IPyC), SiC, and outer pyrolytic carbon. The TRISO coating, especially the SiC layer, acts as a containment system for fission products produced in the kernel. However, release of certain metallic fission products across intact TRISO coatings has been observed for decades. Despite numerous studies, mechanisms by which fission products migrate across the coating layers remain poorly understood. In this study, scanning transmission electron microscopy (STEM), energy dispersive X-ray spectroscopy (EDS), high-resolution transmission electron microscopy (HRTEM) and electron energy loss spectroscopy (EELS) were used to examine the distribution, composition and structure of fission products in a TRISO coated particle neutron irradiated to 3.6 x 1021 n/cm² fast fluence at 1040 ⁰C. Precession electron diffraction was used to investigate characters of grain boundaries where specific fission product precipitates are located. The retention fraction of 110mAg in the investigated TRISO particle was estimated to be 0.19. A high density of nanoscale fission product precipitates was observed in the SiC layer close to the SiC-IPyC interface, most of which are rich in Pd, while Ag was not identified. Some Pd-rich precipitates contain U. Precipitates tend to have complex structure and composition. Although a precipitate appears to have uniform contrast in STEM, EDS indicated that there may be composition variations throughout the precipitate, and HRTEM suggested that the precipitate may have several parts different in crystal structure or orientation. Attempts were made to measure charge states of precipitates using EELS and study their possible effect on precipitate transport.

Keywords: TRISO particle, fission product, nuclear fuel, electron microscopy, neutron irradiation

Procedia PDF Downloads 247

Authors: Ana Maria Igual-Munoz, Juan Gilabert, Marta Garcia, Alfredo Quijano-Lopez

Abstract:

Nowadays, several lithium-ion battery technologies are being commercialized. These chemistries present different properties that make them more suitable for different purposes. However, comparative studies showing the advantages and disadvantages of different chemistries are incomplete or scarce. Different non-destructive techniques are currently being employed to detect how ageing affects the active materials of lithium-ion batteries (LIBs). For instance, electrochemical impedance spectroscopy (EIS) is one of the most employed ones. This technique allows the user to identify the variations on the different resistances present in LIBs. On the other hand, differential voltage analysis (DVA) has shown to be a powerful technique to detect the processes affecting the different capacities present in LIBs. This technique shows variations in the state of health (SOH) and the capacities for one or both electrodes depending on their chemistry. Finally, incremental capacity analysis (ICA) is a widely known technique for being capable of detecting phase equilibria. It reminds of the commonly used cyclic voltamperometry, as it allows detecting some reactions taking place in the electrodes. In these studies, a set of ageing procedures have been applied to commercial batteries of different chemistries (NCA, NMC, and LFP). Afterwards, results of EIS, DVA, and ICA have been used to correlate them with the processes affecting each cell. Ciclability, overpotential, and temperature cycling studies envisage how the charge-discharge rates, cut-off voltage, and operation temperatures affect each chemistry. These studies will serve battery pack manufacturers, as for common battery users, as they will determine the different conditions affecting cells for each of the chemistry. Taking this into account, each cell could be adjusted to the final purpose of the battery application. Last but not least, all the degradation parameters observed are focused to be integrated into degradation models in the future. This fact will allow the implementation of the widely known digital twins to the degradation in LIBs.

Keywords: lithium ion batteries, non-destructive analysis, different chemistries, ante-mortem studies, ICA, DVA, EIS

Procedia PDF Downloads 114

Authors: Ishraq M. Anjum

Abstract:

Distributed Bragg reflectors are used in vertical-cavity surface-emitting lasers (VCSELs) in order to achieve very high reflectivity. Use of metamaterial in place of distributed Bragg reflector can reduce the device size significantly. A silicon-based metamaterial near perfect reflector is designed to be used in place of distributed Bragg reflectors in VCSELs. Mie resonance in dielectric microparticles is exploited in order to design the metamaterial. A reflectivity of 98.31% is achieved using finite-difference time-domain method. An 808nm double intra-cavity contacted VCSEL structure with 1.5 λ cavity is proposed using this metamaterial near perfect reflector. The active region is designed to be composed of seven GaAs/AlGaAs quantum wells. Upon numerical investigation of the designed VCSEL structure, the threshold current is found to be 2.96 mA at an aperture of 40 square micrometers and the maximum output power is found to be 71 mW at a current of 141 mA. Miniaturization of conventional VCSELs is possible using this design.

Keywords: GaAs, LASER, metamaterial, VCSEL, vertical cavity surface emitting laser

Procedia PDF Downloads 167

Authors: Pervaiz Ahmad, Mayeen Uddin Khandaker, Yusoff Mohd Amin

Abstract:

A unique cone-like morphologies of boron nitride microtubes with larger internal space and thin walls structure are synthesized in a dual zone quartz tube furnace at 1200 ° C with ammonia as a reaction atmosphere. The synthesized microtubes are found to have diameter in the range of 1 to ̴ 2 μm with walls thickness estimated from 10 – 100 nm. XPS survey shows N 1s and B 1s peaks at 398.7 eV and 191 eV that represent h-BN in the sample. Raman spectroscopy indicates a high intensity peak at 1372.53 (cm-1) that corresponds to the E2g mode of h-BN.

Keywords: BNMTs, synthesis, reaction atmosphere, growth

Procedia PDF Downloads 364

Authors: Anil Saini, Jatinder Kumar Ratan

Abstract:

Now a day, the key issue for the scientific community is to devise the innovative technologies for sustainable control of urban pollution. In urban cities, a large surface area of the masonry structures, buildings, and pavements is exposed to the open environment, which may be utilized for the control of air pollution, if it is built from the photocatalytically active cement-based constructional materials such as concrete, mortars, paints, and blocks, etc. The photocatalytically active cement is formulated by incorporating a photocatalyst in the cement matrix, and such cement is generally known as self-cleaning cement In the literature, self-cleaning cement has been synthesized by incorporating nanosized-TiO₂ (n-TiO₂) as a photocatalyst in the formulation of the cement. However, the utilization of n-TiO₂ for the formulation of self-cleaning cement has the drawbacks of nano-toxicity, higher cost, and agglomeration as far as the commercial production and applications are concerned. The use of microsized-TiO₂ (m-TiO₂) in place of n-TiO₂ for the commercial manufacture of self-cleaning cement could avoid the above-mentioned problems. However, m-TiO₂ is less photocatalytically active as compared to n- TiO₂ due to smaller surface area, higher band gap, and increased recombination rate. As such, the use of m-TiO₂ in the formulation of self-cleaning cement may lead to a reduction in photocatalytic activity, thus, reducing the self-cleaning, depolluting, and antimicrobial abilities of the resultant cement material. So improvement in the photoactivity of m-TiO₂ based self-cleaning cement is the key issue for its practical applications in the present scenario. The current work proposes the use of surface-fluorinated m-TiO₂ for the formulation of self-cleaning cement to enhance its photocatalytic activity. The calcined dolomite, a constructional material, has also been utilized as co-adsorbent along with the surface-fluorinated m-TiO₂ in the formulation of self-cleaning cement to enhance the photocatalytic performance. The surface-fluorinated m-TiO₂, calcined dolomite, and the formulated self-cleaning cement were characterized using diffuse reflectance spectroscopy (DRS), X-ray diffraction analysis (XRD), field emission-scanning electron microscopy (FE-SEM), energy dispersive x-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), BET (Brunauer–Emmett–Teller) surface area, and energy dispersive X-ray fluorescence spectrometry (EDXRF). The self-cleaning property of the as-prepared self-cleaning cement was evaluated using the methylene blue (MB) test. The depolluting ability of the formulated self-cleaning cement was assessed through a continuous NOX removal test. The antimicrobial activity of the self-cleaning cement was appraised using the method of the zone of inhibition. The as-prepared self-cleaning cement obtained by uniform mixing of 87% clinker, 10% calcined dolomite, and 3% surface-fluorinated m-TiO₂ showed a remarkable self-cleaning property by providing 53.9% degradation of the coated MB dye. The self-cleaning cement also depicted a noteworthy depolluting ability by removing 5.5% of NOx from the air. The inactivation of B. subtiltis bacteria in the presence of light confirmed the significant antimicrobial property of the formulated self-cleaning cement. The self-cleaning, depolluting, and antimicrobial results are attributed to the synergetic effect of surface-fluorinated m-TiO₂ and calcined dolomite in the cement matrix. The present study opens an idea and route for further research for acile and economical formulation of self-cleaning cement.

Keywords: microsized-titanium dioxide (m-TiO₂), self-cleaning cement, photocatalysis, surface-fluorination

Procedia PDF Downloads 150

Authors: Mojtaba Farzaneh, Majid Baghaei Nejad

Abstract:

This article proposes a new Flexible Capacitive Tactile Sensors based on paper sheets. This method combines the parameters of sensor's material and dielectric, and forms a new model of flexible capacitive sensors. The present article tries to present a practical explanation of this method's application and advantages. With the use of this new method, it is possible to make a more flexibility and accurate sensor in comparison with the current models. To assess the performance of this model, the common capacitive sensor is simulated and the proposed model of this article and one of the existing models are assessed. The results of this article indicate that the proposed model of this article can enhance the speed and accuracy of tactile sensor and has less error in comparison with the current models. Based on the results of this study, it can be claimed that in comparison with the current models, the proposed model of this article is capable of representing more flexibility and more accurate output parameters for touching the sensor, especially in abnormal situations and uneven surfaces, and increases accuracy and practicality.

Keywords: capacitive sensor, paper sheets, flexible, tactile, uneven

Procedia PDF Downloads 337

Authors: Erfan Rahimi, Hadi Bahari Far, Mojgan Shikhpour

Abstract:

Background: Urinary tract infection is one of the most common nosocomial infections, especially among women. E. coli is one of the main causes of urinary tract infections and one of the most common antibiotics to fight this bacterium is ampicillin. As conventional antibiotics led to bacterial antibiotic resistance, modification of the pure drugs can address this issue. The aim of this study was to prepare nanofluids containing carbon nanotubes conjugated with ampicillin to improve drug performance and reduce antibiotic resistance. Methods: Multi-walled carbon nanotubes (MWCNTs) were activated with thionyl chloride by reflux system and nanofluids containing antibiotics were prepared by ultrasonic method. The properties of the prepared nano-drug were investigated by general element analysis, infrared spectroscopy, Raman spectroscopy, scanning electron microscopy and transmission electron microscopy. After the treatment of the desired strain with nanofluid, microbial studies were performed to evaluate the antibacterial effects and molecular studies were carried out to measure the expression of the resistance gene AcrAB. Result: We have shown that the antimicrobial effect of ampicillin-functionalized MWCNTs at low concentrations performed better than that of the conventional drug in both resistant and ATCC strains. Also, a decrease in antibiotic resistance of bacteria treated with ampicillin-functionalized MWCNTs compared to the pure drug was observed. Also, ampicillin-functionalized MWCNTs downregulated the expression of AcrAB in treated bacteria. Conclusion: Because carbon nanotubes are capable of destroying the bacterial wall, which provides antibiotic resistance features in bacteria, their usage in the form of nanofluids can make lower dosages (about three times less) than that of the pure drug more effective. Additionally, the expression of the bacterial resistance gene AcrAB decreased, thereby reducing antibiotic resistance and improving drug performance against bacteria.

Keywords: urinary tract infection, antibiotic resistance, carbon nanotube, nanofluid

Procedia PDF Downloads 130

Authors: T. H. Huang, C. Y. Gao, C. H. Lin, J. L. Kwo, Y. K. Tseng

Abstract:

The design and reliability of solar photovoltaic modules are crucial to the development of solar energy, and efforts are still being made to extend the life of photovoltaic modules to improve their efficiency because natural aging is time-consuming and does not provide manufacturers and investors with timely information, accelerated aging is currently the best way to estimate the life of photovoltaic modules. In this study, the accelerated aging of different light sources was combined with spectral response measurements to understand the effect of light sources on aging tests. In this study, there are two types of experimental samples: packaged and unpackaged and then irradiated with full-spectrum and UVC light sources for accelerated aging, as well as a control group without aging. The full-spectrum aging was performed by irradiating the solar cell with a xenon lamp like the solar spectrum for two weeks, while the accelerated aging was performed by irradiating the solar cell with a UVC lamp for two weeks. The samples were first visually observed, and infrared thermal images were taken, and then the electrical (IV) and Spectral Responsivity (SR) data were obtained by measuring the spectral response of the samples, followed by Scanning Electron Microscopy (SEM), Raman spectroscopy (Raman), and X-ray Diffraction (XRD) analysis. The results of electrical (IV) and Spectral Responsivity (SR) and material analyses were used to compare the differences between packaged and unpackaged solar cells with full spectral aging, accelerated UVC aging, and unaged solar cells. The main objective of this study is to compare the difference in the aging of packaged and unpackaged solar cells by irradiating different light sources. We determined by infrared thermal imaging that both full-spectrum aging and UVC accelerated aging increase the defects of solar cells, and IV measurements demonstrated that the conversion efficiency of solar cells decreases after full-spectrum aging and UVC accelerated aging. SEM observed some scorch marks on both unpackaged UVC accelerated aging solar cells and unpackaged full-spectrum aging solar cells. Raman spectroscopy examines the Si intensity of solar cells, and XRD confirms the crystallinity of solar cells by the intensity of Si and Ag winding peaks.

Keywords: solar cell, aging, spectral response measurement

Procedia PDF Downloads 84

Authors: Ivan P. Pozdnyakov, Alexey A. Melnikov, Nikolai V. Tkachenko

Abstract:

Photochemical reactions with participation of iron (III) carboxylates are important for environmental photochemistry and have a great potential of application in water purification (Advanced Oxidation Processes, photo-Fenton and Fenton-like processes). In spite of this information about excited states and primary intermediates in photochemistry of Fe(III) complexes with carboxylic acids is scarce. This talk presents and discusses the results of several recent authors' publications in a field of ultra fast spectroscopy of natural Fe(III) carboxylates.

Keywords: carboxylates, iron complexes, photochemistry, radical complexes, ultrafast processes

Procedia PDF Downloads 440

Authors: Chejarla Raghunathababu, E. Logashanmugam

Abstract:

An antenna is an assortment of linked devices that function together to transmit and receive radio waves as a single antenna. Antennas occur in a variety of sizes and forms, but the microstrip patch antenna outperforms other types in terms of effectiveness and prediction. These antennas are easy to generate with discreet benefits. Nevertheless, the antenna's effectiveness will be affected because of the patch's shape above a thick dielectric substrate. As a result, a double-pole rectangular microstrip antenna with nanofillers was suggested in this study. By employing nano-composite substances (Fumed Silica and Aluminum Oxide), which are composites of graphene with nanofillers, the physical characteristics of the microstrip antenna, that is, the elevation of the microstrip antenna substrate and the width of the patch microstrip antenna have been improved in this research. The surface conductivity of graphene may be modified to function at specific frequencies. In order to prepare for future wireless communication technologies, a microstrip patch antenna operating at 93 GHz resonant frequency is constructed and investigated. The goal of this study was to reduce VSWR and increase gain. The simulation yielded results for the gain and VSWR, which were 8.26 dBi and 1.01, respectively.

Keywords: graphene, microstrip patch antenna, substrate material, wireless communication, nanocomposite material

Procedia PDF Downloads 99

Authors: Nassima Hamzaoui, Mostefa Ghamnia

Abstract:

Nanoscale thin films of pure and Mn-doped Nickel oxide (NiO) were prepared by dissolving nickel chloride hexahydrate (NiCl2, 6H2O) and manganese chloride tetrahydrate (MnCl2,4H2O) under experimental conditions. The resulting solution was stirred at room temperature for 30 OC minutes in order to obtain homogeneity. The solution was sprayed onto heated glass substrates. The films obtained were characterized by X-ray diffraction to verify crystallinity. Atomic force microscopy (AFM) reveals surface topographical structure. UV-visible spectroscopy shows good transparency of the NiO layers.

Keywords: films, NiO, AFM, X-ray diffraction

Procedia PDF Downloads 40

Authors: Saleem Rao, Mohammed Al-Ghadeer, Archan Banerjee, Hossein Fariborzi

Abstract:

Materials imperfection, particularly two-level-system (TLS) defects in planer superconducting quantum circuits, contributes significantly to decoherence, ultimately limiting the performance of quantum computation and sensing. Oxides at air interfaces are among the host of TLS, and different material has been used to reduce TLS losses. Passivation with an inorganic layer is not an option to reduce these interface oxides; however, they can be etched away, but their regrowth remains a problem. Here, we report the chemisorption of molecular self-assembled monolayers (SAMs) at air interfaces of superconducting co-planer waveguide (CPW) resonators that suppress the regrowth of oxides and also modify the dielectric constant of the interface. With SAMs, we observed sustained order of magnitude improvement in quality factor -better than oxide etched interfaces. Quality factor measurements at millikelvin temperature and at single photon, XPS data, and TEM images of SAM passivated air interface sustenance our claim. Compatibility of SAM with micro-/nano-fabrication processes opens new ways to improve the coherence time in cQED.

Keywords: superconducting circuits, quality-factor, self-assembled monolayer, coherence

Procedia PDF Downloads 60

Authors: Y. A. Prada, Fanny Guzman, Rafael Cabanzo, John J. Castillo, Enrique Mejia-Ospino

Abstract:

In this work, we show the important results about of synthesis of photoluminiscents gold nanoclusters using a small peptide as template for biosensing applications. Interestingly, we design one peptide (NBC2854) homologue to conservative domain from 215 250 residue of a galactolectin protein which can recognize the proteophosphoglycans (PPG) from Leishmania. Peptide was synthetized by multiple solid phase synthesis using FMoc group methodology in acid medium. Finally, the peptide was purified by High-Performance Liquid Chromatography using a Vydac C-18 preparative column and the detection was at 215 nm using a Photo Diode Array detector. Molecular mass of this peptide was confirmed by MALDI-TOF and to verify the α-helix structure we use Circular Dichroism. By means of the methodology used we obtained a novel fluorescents gold nanoclusters (AuNC) using NBC2854 as a template. In this work, we described an easy and fast microsonic method for the synthesis of AuNC with ≈ 3.0 nm of hydrodynamic size and photoemission at 630 nm. The presence of cysteine residue in the C-terminal of the peptide allows the formation of Au-S bond which confers stability to Peptide-based gold nanoclusters. Interactions between the peptide and gold nanoclusters were confirmed by X-ray Photoemission and Raman Spectroscopy. Notably, from the ultrafine spectra shown in the MALDI-TOF analysis which containing only 3-7 KDa species was assigned to Au₈-₁₈[NBC2854]₂ clusters. Finally, we evaluated the Peptide-gold nanocluster as an optical biosensor based on fluorescence spectroscopy and the fluorescence signal of PPG (0.1 µg-mL⁻¹ to 1000 µg-mL⁻¹) was amplified at the same wavelength emission (≈ 630 nm). This can suggest that there is a strong interaction between PPG and Pep@AuNC, therefore, the increase of the fluorescence intensity can be related to the association mechanism that take place when the target molecule is sensing by the Pep@AuNC conjugate. Further spectroscopic studies are necessary to evaluate the fluorescence mechanism involve in the sensing of the PPG by the Pep@AuNC. To our best knowledge the fabrication of an optical biosensor based on Pep@AuNC for sensing biomolecules such as Proteophosphoglycans which are secreted in abundance by parasites Leishmania.

Keywords: biosensing, fluorescence, Leishmania, peptide-gold nanoclusters, proteophosphoglycans

Procedia PDF Downloads 153

Authors: Irsa Ejaz, Siyang He, Wei Li, Naiyue Hu, Chaochen Tang, Songbo Li, Meng Li, Boubacar Diallo, Guanghui Xie, Kang Yu

Abstract:

Background: Near-infrared spectroscopy (NIR) is a non-destructive, fast, and low-cost method to measure the grain quality of different cereals. Previously reported NIR model calibrations using the whole grain spectra had moderate accuracy. Improved predictions are achievable by using the spectra of whole grains, when compared with the use of spectra collected from the flour samples. However, the feasibility for determining the critical biochemicals, related to the classifications for food, feed, and fuel products are not adequately investigated. Objectives: To evaluate the feasibility of using NIRS and the influence of four sample types (whole grains, flours, hulled grain flours, and hull-less grain flours) on the prediction of chemical components to improve the grain sorting efficiency for human food, animal feed, and biofuel. Methods: NIR was applied in this study to determine the eight biochemicals in four types of sorghum samples: hulled grain flours, hull-less grain flours, whole grains, and grain flours. A total of 20 hybrids of sorghum grains were selected from the two locations in China. Followed by NIR spectral and wet-chemically measured biochemical data, partial least squares regression (PLSR) was used to construct the prediction models. Results: The results showed that sorghum grain morphology and sample format affected the prediction of biochemicals. Using NIR data of grain flours generally improved the prediction compared with the use of NIR data of whole grains. In addition, using the spectra of whole grains enabled comparable predictions, which are recommended when a non-destructive and rapid analysis is required. Compared with the hulled grain flours, hull-less grain flours allowed for improved predictions for tannin, cellulose, and hemicellulose using NIR data. Conclusion: The established PLSR models could enable food, feed, and fuel producers to efficiently evaluate a large number of samples by predicting the required biochemical components in sorghum grains without destruction.

Keywords: FT-NIR, sorghum grains, biochemical composition, food, feed, fuel, PLSR

Procedia PDF Downloads 48

Authors: Naila Safdar, Faria Riasat, Azra Yasmin

Abstract:

Lychee is an emerging fruit crop in Pakistan. Two famous cultivars of lychee, Gola and Surakhi, were collected from Khanpur Orchard, Pakistan and their whole fruit (including peel, pulp and seed) was investigated for pomological features and therapeutic activities. Both cultivars differ in shape and size with Gola having large size (3.27cm length, 2.36cm width) and more flesh to seed ratio (8.65g). FTIR spectroscopy and phytochemical tests confirmed presence of different bioactive compounds like phenol, flavonoids, quinones, anthraquinones, tannins, glycosides, and alkaloids, in both lychee fruits. Atomic absorption spectroscopy indicated an increased amount of potassium, magnesium, sodium, iron, and calcium in Gola and Surakhi fruits. Small amount of trace metals, zinc and copper, were also detected in lychee fruit, while heavy metals lead, mercury, and nickel were absent. These two lychee cultivars were also screened for antitumor activity by Potato disc assay with maximum antitumor activity shown by aqueous extract of Surakhi seed (77%) followed by aqueous extract of Gola pulp (74%). Antimicrobial activity of fruit parts was checked by agar well diffusion method against six bacterial strains Enterococcus faecium, Enterococcus faecalis, Staphylococcus aureus, Bacillus subtilis, Bacillus sp. MB083, and Bacillus sp. MB141. Highest antimicrobial activity was shown by methanolic extract of Gola pulp (27mm ± 0.70) and seed (19.5mm ± 0.712) against Enterococcus faecalis. DPPH scavenging assay revealed highest antioxidant activity by aqueous extract of Gola peel (98.10%) followed by n-hexane extract of Surakhi peel (97.73%). Results obtained by reducing power assay also corroborated with the results of DPPH scavenging activity.

Keywords: antimicrobial evaluation, antitumor assay, gola, phytoconstituents, reactive oxygen species, Surakhi

Procedia PDF Downloads 391

Authors: Elsayed A. Elkhatib, Ahmed M. Mahdy, Mohamed L. Moharem, Mohamed O. Mesalem

Abstract:

Mercury (Hg) is one of the most toxic and bio-accumulative heavy metal in the environment. However, cheap and effective in situ remediation technology is lacking. In this study, the effects of water treatment residuals nanoparticles (nWTR) on mobility, fractionation and speciation of mercury in an arid zone soil from Egypt were evaluated. Water treatment residual nanoparticles with high surface area (129 m 2 g-1) were prepared using Fritsch planetary mono mill. Scanning and transmission electron microscopy revealed that the nanoparticles of WTR nanoparticles are spherical in shape, and single particle sizes are in the range of 45 to 96 nm. The x-ray diffraction (XRD) results ascertained that amorphous iron, aluminum (hydr)oxides and silicon oxide dominating all nWTR, with no apparent crystalline iron–Al (hydr)oxides. Addition of nWTR, greatly increased the Hg sorption capacities of studied soils and greatly reduced the cumulative Hg released from the soils. Application of nWTR at 0.10 and 0.30 % rates reduced the released Hg from the soil by 50 and 85 % respectively. The power function and first order kinetics models well described the desorption process from soils and nWTR amended soils as evidenced by high coefficient of determination (R2) and low SE values. Application of nWTR greatly increased the association of Hg with the residual fraction. Meanwhile, application of nWTR at a rate of 0.3% greatly increased the association of Hg with the residual fraction (>93%) and significantly increased the most stable Hg species (Hg(OH)2 amor) which in turn enhanced Hg immobilization in the studied soils. Fourier transmission infrared spectroscopy analysis indicated the involvement of nWTR in the retention of Hg (II) through OH groups which suggest inner-sphere adsorption of Hg ions to surface functional groups on nWTR. These results demonstrated the feasibility of using a low-cost nWTR as best management practice to immobilize excess Hg in contaminated soils.

Keywords: release kinetics, Fourier transmission infrared spectroscopy, Hg fractionation, Hg species

Procedia PDF Downloads 217

Authors: Gheorghiţa Mitran, Adriana Urdă, Mihaela Florea, Octavian Dumitru Pavel, Florentina Neaţu

Abstract:

Oxidative dehydrogenation and hydrogenation reactions of L-malic acid are interesting ways for its transformation into valuable products, including oxaloacetic, pyruvic and malonic acids but also 1,4-butanediol and 1,2,4-butanetriol. Keto acids have a range of applicationsin many chemical syntheses as pharmaceuticals, food additives and cosmetics. 3-Hydroxybutyrolactone and 1,2,4-butanetriol are used for the synthesis of chiral pharmaceuticals and other fine chemicals, while 1,4-butanediol can be used for organic syntheses, such as polybutylene succinate (PBS), polybutylene terephthalate (PBT), and for production of tetrahydrofuran (THF). L-malic acid is a non-toxic and natural organic acid present in fruits, and it is the main component of wine alongside tartaric acid representing about 90% of the wine total acidity. Iron oxides dopped with cobalt (CoxFe3-xO4; x= 0; 0.05; 0.1; 0.15) were studied as catalysts in these reactions. There is no mention in the literature of non-noble transition metal catalysts for these reactions. The method used for catalysts preparation was coprecipitation, whileBET XRD, XPS, FTIR and UV-VIS spectroscopy were used for the physicochemical properties evaluation.TheXRD patterns revealed the presence of α-Fe2O3 rhombohedral hematite structure, with cobalt atoms well dispersed and embedded in this structure. The studied samples are highly crystalline, with a crystallite size ranged from 58 to 65 nm. The optical absorption properties were investigated using UV-Vis spectroscopy, emphasizing the presence of bands that correspond with the reported hematite nanoparticle. Likewise, the presence of bands corresponding to lattice vibration of hexagonal hematite structurehas been evidenced in DRIFT spectra. Oxidative dehydrogenation of malic acid was studied using as solvents for malic acid ethanol or water(2, 5 and 10% malic acid in 5 mL solvent)at room temperature, while the hydrogenation reaction was evaluated in water as solvent (5%), in the presence of 1% catalyst. The oxidation of malic acid into oxaloacetic acid is the first step, after that, oxaloacetic acid is rapidly decarboxylated to malonic acid or pyruvic acid, depending on the active site. The concentration of malic acid in solution, it, in turn, has an influence on conversionthis decreases when the concentration of malic acid in the solution is high. The spent catalysts after the oxidative dehydrogenation of malic acid in ethanol were characterized by DRIFT spectroscopy and the presence of oxaloacetic, pyruvic and malonicacids, along with unreacted malic acidwere observed on the surface. The increase of the ratio of Co/Fe on the surface has an influence on the malic acid conversion and on the pyruvic acid yield, while the yield of malonic acid is influenced by the percentage of iron on the surface (determined from XPS). Oxaloacetic acid yield reaches a maximumat one hour of reaction, being higher when ethanol is used as a solvent, after which it suddenly decreases. The hydrogenation of malic acid occurs by consecutive reactions with the production of 3-hydroxy-butyrolactone, 1,2,4-butanetriol and 1,4-butanediol. Malic acid conversion increases with cobalt loading increasing up to Co/Fe ratio of 0.1, after which it has a slight decrease, while the yield in 1,4-butanediol is directly proportional to the cobalt content.

Keywords: malic acid, oxidative dehydrogenation, hydrogenation, oxaloacetic acid

Procedia PDF Downloads 165

Authors: Hanieh Mohammadi, Sarah Fraser, Anil Nigam, Frederic Lesage, Louis Bherer

Abstract:

A chronically higher cerebral pulsatility is thought to damage cerebral microcirculation, leading to cognitive decline in older adults. Although it is widely known that regular physical activity is linked to improvement in some cognitive domains, including executive functions, the mediating role of cerebral pulsatility on this link remains to be elucidated. This study assessed the impact of 6 months of regular physical activity upon changes in an optical index of cerebral pulsatility and the role of physical activity for the improvement of executive functions. 27 older adults (aged 57-79, 66.7% women) with cardiovascular risk factors (CVRF) were enrolled in the study. The participants completed the behavioral Stroop test, which was extracted from the Delis-Kaplan executive functions system battery at baseline (T0) and after 6 months (T6) of physical activity. Near-infrared spectroscopy (NIRS) was applied for an innovative approach to indexing cerebral pulsatility in the brain microcirculation at T0 and T6. The participants were at standing rest while a NIRS device recorded hemodynamics data from frontal and motor cortex subregions at T0 and T6. The cerebral pulsatility index of interest was cerebral pulse amplitude, which was extracted from the pulsatile component of NIRS data. Our data indicated that 6 months of physical activity was associated with a reduction in the response time for the executive functions, including inhibition (T0: 56.33± 18.2 to T6: 53.33± 15.7,p= 0.038)and Switching(T0: 63.05± 5.68 to T6: 57.96 ±7.19,p< 0.001) conditions of the Stroop test. Also, physical activity was associated with a reduction in cerebral pulse amplitude (T0: 0.62± 0.05 to T6: 0.55± 0.08, p < 0.001). Notably, cerebral pulse amplitude was a significant mediator of the link between physical activity and response to the Stroop test for both inhibition (β=0.33 (0.61,0.23),p< 0.05)and switching (β=0.42 (0.69,0.11),p <0.01) conditions. This study suggests that regular physical activity may support cognitive functions through the improvement of cerebral pulsatility in older adults with CVRF.

Keywords: near-infrared spectroscopy, cerebral pulsatility, physical activity, cardiovascular risk factors, executive functions

Procedia PDF Downloads 175

Authors: Maria Altamirano, Alfonso Duran

Abstract:

Biostimulation has recently become important in order to improve the stability and performance of the anaerobic digestion (AD) process. This strategy involves the addition of nutrients or supplements to improve the rate of degradation of a native microbial consortium. With the aim of biostimulate sytrophism between secondary fermenting bacteria and methanogenic archaea, improving metabolite degradation and efficient conversion to methane, the addition of conductive materials, mainly carbon based have been studied. This research seeks to highlight the effect that coconut biochar (CBC) has on the metanogenic conversion of the organic fraction of municipal solid waste (OFMSW), analyzing the surface chemistry properties that give biochar its capacity to serve as a redox mediator in the anaerobic digestion process. The biochar characterization techniques were electrical conductivity (EC) scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), Fourier Transform Infrared Transmission Spectroscopy (FTIR) and Cyclic Voltammetry (CV). Effect of coconut biochar addition was studied using Authomatic Methane Potential Test System (AMPTS II) applying a one-way variance analysis to determine the dose that leads to higher methane performance. The surface chemistry of the CBC could confer properties that enhance the AD process, such as the presence of alkaline and alkaline earth metals and their hydrophobicity that may be related to their buffering capacity and the adsorption of polar and non-polar compounds, such as NH4+ and CO2. It also has aromatic functional groups, just as quinones, whose potential as a redox mediator has been demonstrated and its morphology allows it to form an immobilizing matrix that favors a closer activity among the syntrophic microorganisms, which directly contributed in the oxidation of secondary metabolites and the final reduction to methane, whose yield is increased by 39% compared to controls, with a CBC dose of 1 g/L.

Keywords: anaerobic digestion, biochar, biostimulation, syntrophic metabolism

Procedia PDF Downloads 173

Authors: Singh Deepeshwar, N. K. Manjunath, M. Avinash

Abstract:

Meditation is a self-regulated conscious process associated with improved awareness, perception, attention and overall performance. Different traditional origin of meditation technique may have different effects on autonomic activity and brain functions. Based on this quest, the present study evaluated the effect of Tai-Chi Chuan (TCC, a Chines movement based meditation technique) and Cyclic Meditation (CM, an Indian traditional based stimulation and relaxation meditation technique) on the hemodynamic responses of the prefrontal cortex (PFC) and autonomic functions (such as R-R interval of heart rate variability and respiration). These two meditation practices were compared with simple walking. Employing 64 channel near infrared spectroscopy (NIRS), we measured hemoglobin concentration change (i.e., Oxyhemoglobin [ΔHbO], Deoxyhemoglobin [ΔHbR] and Total hemoglobin change [ΔTHC]) in the bilateral PFC before and after TCC, CM and Walking in young college students (n=25; average mean age ± SD; 23.4 ± 3.1 years). We observed the left PFC activity predominantly modulates sympathetic activity effects during the Tai-Chi whereas CM showed changes on right PFC with vagal dominance. However, the changes in oxyhemoglobin and total blood volume change after Tai-Chi was significant higher (p < 0.05, spam t-maps) on the left hemisphere, whereas after CM, there was a significant increase in oxyhemoglobin (p < 0.01) with a decrease in deoxyhemoglobin (p < 0.05) on right PFC. The normal walking showed decrease in Oxyhemoglobin with an increase in deoxyhemoglobin on left PFC. The autonomic functions result showed a significant increase in RR- interval (p < 0.05) along with significant reductions in HR (p < 0.05) in CM, whereas Tai-chi session showed significant increase in HR (p < 0.05) when compared to walking session. Within a group analysis showed a significant reduction in RR-I and significant increase in HR both in Tai-chi and walking sessions. The CM showed there were a significant improvement in the RR - interval of HRV (p < 0.01) with the reduction of heart rate and breath rate (p < 0.05). The result suggested that Tai-Chi and CM both have a positive effect on left and right prefrontal cortex and increase sympathovagal balance (alertful rest) in autonomic nervous system activity.

Keywords: brain, hemodynamic responses, yoga, meditation, Tai-Chi Chuan (TCC), walking, heart rate variability (HRV)

Procedia PDF Downloads 294

Authors: Naima Bouslah, Leila Bounabi, Farid Ouazib, Nabila Haddadine

Abstract:

Conventional release dosage forms are known to provide an immediate release of the drug. Controlling the rate of drug release from polymeric matrices is very important for a number of applications, particularly in the pharmaceutical area. Hydrogels are polymers in three-dimensional network arrangement, which can absorb and retain large amounts of water without dissolution. They have been frequently used to develop controlled released formulations for oral administration because they can extend the duration of drug release and thus reduce dose to be administrated improving patient compliance. Tramadol is an opioid pain medication used to treat moderate to moderately severe pain. When taken as an immediate-release oral formulation, the onset of pain relief usually occurs within about an hour. In the present work, we synthesized pH-responsive hydrogels of (hydroxyl ethyl methacrylate-co-acrylic acid), (HEMA-AA) for control drug delivery of tramadol in the gastro-intestinal tractus. The hydrogels with different acrylic acid content, were synthesized by free radical polymerization and characterized by FTIR spectroscopy, X ray diffraction analysis (XRD), differential scanning calorimetry (DSC) and thermo gravimetric analysis (TGA). FTIR spectroscopy has shown specific hydrogen bonding interactions between the carbonyl groups of the hydrogels and hydroxyl groups of tramadol. Both the XRD and DSC studies revealed that the introduction of tramadol in the hydrogel network induced the amorphization of the drug. The swelling behaviour, absorptive kinetics and the release kinetics of tramadol in simulated gastric fluid (pH 1.2) and in simulated intestinal fluid (pH 7.4) were also investigated. The hydrogels exhibited pH-responsive behavior in the swelling study. The (HEMA-AA) hydrogel swelling was much higher in pH =7.4 medium. The tramadol release was significantly increased when pH of the medium was changed from simulated gastric fluid (pH 1.2) to simulated intestinal fluid (pH 7.4). Using suitable mathematical models, the apparent diffusional coefficients and the corresponding kinetic parameters have been calculated.

Keywords: biopolymres, drug delivery, hydrogels, tramadol

Procedia PDF Downloads 344

Authors: Mohanapriya Subramanian, V. Raj

Abstract:

Direct methanol fuel cells (DMFCs) are considered to be one of the most promising candidates for portable and stationary applications in the view of their advantages such as high energy density, easy manipulation, high efficiency and they operate with liquid fuel which could be used without requiring any fuel-processing units. Electrolyte membrane of DMFC plays a key role as a proton conductor as well as a separator between electrodes. Increasing concern over environmental protection, biopolymers gain tremendous interest owing to their eco-friendly bio-degradable nature. Pectin is a natural anionic polysaccharide which plays an essential part in regulating mechanical behavior of plant cell wall and it is extracted from outer cells of most of the plants. The aim of this study is to develop and demonstrate pectin based polymer composite membranes as methanol impermeable polymer electrolyte membranes for DMFCs. Pectin based nanocomposites membranes are prepared by solution-casting technique wherein pectin is blended with chitosan followed by the addition of optimal amount of sulphonic acid modified Titanium dioxide nanoparticle (S-TiO2). Nanocomposite membranes are characterized by Fourier Transform-Infra Red spectroscopy, Scanning electron microscopy, and Energy dispersive spectroscopy analyses. Proton conductivity and methanol permeability are determined into order to evaluate their suitability for DMFC application. Pectin-chitosan blends endow with a flexible polymeric network which is appropriate to disperse rigid S-TiO2 nanoparticles. Resulting nanocomposite membranes possess adequate thermo-mechanical stabilities as well as high charge-density per unit volume. Pectin-chitosan natural polymeric nanocomposite comprising optimal S-TiO2 exhibits good electrochemical selectivity and therefore desirable for DMFC application.

Keywords: biopolymers, fuel cells, nanocomposite, methanol crossover

Procedia PDF Downloads 123

Authors: Saeed Khodabakhshi, Alimorad Rashidi, Ziba Tavakoli, Sajad Kiani, Sadegh Dastkhoon

Abstract:

Alumina nanoparticles (γ-Al2O3 NPs) were prepared via a new and simple synthetic route and characterized by field emission scanning electron microscope, X-ray diffraction, and Fourier transform infrared spectroscopy. The catalytic activity of prepared γ-Al2O3 NPs was investigated for the one-pot, four-component synthesis of fused tri-heterocyclic compounds containing pyrazole, pyran, and pyrimidine. This procedure has some advantages such as high efficiency, simplicity, high rate and environmental safety.

Keywords: alumina nanoparticles, one-pot, fused tri-heterocyclic compounds, pyran

Procedia PDF Downloads 310

Authors: Rupa Jeena, Pankaj Chetry, Pradeep Sarin

Abstract:

The study of fundamental particles and the forces governing them has always remained an attractive field of theoretical study to pursue. With the advancement and development of new technologies and instruments, it is possible now to perform particle physics experiments on a large scale for the validation of theoretical predictions. These experiments are generally carried out in a highly intense beam environment. This, in turn, requires the development of a detector prototype possessing properties like radiation tolerance, thermal stability, and fast timing response. Semiconductors like Silicon, Germanium, Diamond, and Gallium Nitride (GaN) have been widely used for particle detection applications. Silicon and germanium being narrow bandgap semiconductors, require pre-cooling to suppress the effect of noise by thermally generated intrinsic charge carriers. The application of diamond in large-scale experiments is rare owing to its high cost of fabrication, while GaN is one of the most extensively explored potential candidates. But we are aiming to introduce another wide bandgap semiconductor in this active area of research by considering all the requirements. We have made an attempt by utilizing the wide bandgap of rutile Titanium dioxide (TiO2) and other properties to use it for particle detection purposes. The thermal evaporation-oxidation (in PID furnace) technique is used for the deposition of the film, and the Metal Semiconductor Metal (MSM) electrical contacts are made using Titanium+Gold (Ti+Au) (20/80nm). The characterization comprising X-Ray Diffraction (XRD), Atomic Force Microscopy (AFM), Ultraviolet (UV)-Visible spectroscopy, and Laser Raman Spectroscopy (LRS) has been performed on the film to get detailed information about surface morphology. On the other hand, electrical characterizations like Current Voltage (IV) measurement in dark and light and test with laser are performed to have a better understanding of the working of the detector prototype. All these preliminary tests of the detector will be presented.

Keywords: particle detector, rutile titanium dioxide, thermal evaporation, wide bandgap semiconductors

Procedia PDF Downloads 63

Authors: Kasra Khorsand-Kazemi, Bianca Vizcaino, Mandeep Chhajer Jain, Maryam Moradpour

Abstract:

This work presents an approach to characterize a non- contact microwave sensor using waveguides for different standard liquids such as ethanol, methanol and 2-propanol (Isopropyl Alcohol). Wideband waveguides operating between 12.4GHz to 18 GHz form the core of the sensing structure. Waveguides are sensitive to changes in conductivity of the sample under test (SUT), making them an ideal tool to characterize different polar liquids. As conductivity of the sample under test increase, the loss tangent of the material increase, thereby decreasing the S21 (dB) response of the waveguide. Among all the standard liquids measured, methanol exhibits the highest conductivity and 2-Propanol exhibits the lowest. The cutoff frequency measured for ethanol, 2-propanol, and methanol are 10.28 GHz, 10.32 GHz, and 10.38 GHz respectively. The measured results can be correlated with the loss tangent results of the standard liquid measured using the dielectric probe. This conclusively enables us to characterize different liquids using waveguides expanding the potential future applications in domains ranging from water quality management to bio-medical, chemistry and agriculture.

Keywords: Waveguides, , Microwave sensors, , Standard liquids characterization, Non-contact sensing

Procedia PDF Downloads 124

Authors: Manisha Choudhary, Sudarsan Neogi

Abstract:

Malachite green (MG), an organic basic dye, has been widely used for the dyeing purpose, as well as a fungicide and antiseptic in aquaculture industry to control fish parasites and disease. However, MG has now turned out to be an extremely controversial compound due to its adverse impact on living beings. Due to high toxicity, proper treatment of wastewater containing MG is utmost important. Among different available technologies, adsorption process is one of the most efficient and cost-effective treatment method due to its simplicity of design, ease of operation and regeneration of used materials. Nonetheless, commercial activated carbon is expensive leading the researchers to focus on utilizing natural resources. In the present work, a species of cactus, Opuntia ficus-indica (OFI), was used to develop a highly efficient, low-cost powdered activated carbon by chemical activation using NaOH. The biosorbent was characterized by Fourier-transform infrared spectroscopy, field emission scanning electron microscope, energy-dispersive X-ray spectroscopy, Brunauer–Emmett–Teller (BET) and X-ray diffraction analysis. Batch adsorption studies were performed to remove MG from an aqueous solution as a function of contact time, initial solution pH, initial dye concentration, biosorbent dosages, the presence of salt and temperature. By increasing the initial dye concentration from 100 to 500 mg/l, adsorption capacity increased from 165.45 to 831.58 mg/g. The adsorption kinetics followed the pseudo-second-order model and the chemisorption mechanisms were revealed. The electrostatic attractions and chemical interactions were observed between amino and hydroxyl groups of the biosorbent and amine groups of the dye. The adsorption was solely controlled by film diffusion. Different isotherm models were used to fit the adsorption data. The excellent recovery of adsorption efficiency after the regeneration of biosorbent indicated the high potential of this adsorbent to remove MG from aqueous solution and an excellent cost-effective biosorbent for wide application in wastewater treatment.

Keywords: adsorption, biosorbent, cactus, malachite green

Procedia PDF Downloads 354

Authors: Chandrashekar, R. T. Radhika, B. M. Venkatesha, S. Ananda, Shivalingegowda, T. S. Shashikumar, H. Ramachandra

Abstract:

The kinetics of the oxidation of amitriptyline (AT) by sodium N-bromotoluene sulphonamide (C₆H₅SO₂NBrNa) has been studied in an acidic buffer medium of pH 1.2 at 303 K. The oxidation reaction of AT was followed spectrophotometrically at maximum wavelength, 410 nm. The reaction rate shows a first order dependence each on concentration of AT and concentration of sodium N-bromotoluene sulphonamide. The reaction also shows an inverse fractional order dependence at low or high concentration of HCl. The dielectric constant of the solvent shows negative effect on the rate of reaction. The addition of halide ions and the reduction product of BAT have no significant effect on the rate. The rate is unchanged with the variation in the ionic strength (NaClO₄) of the medium. Addition of reaction mixtures to be aqueous acrylamide solution did not initiate polymerization, indicating the absence of free radical species. The stoichiometry of the reaction was found to be 1:1 and oxidation product of AT is identified. The Michaelis-Menton type of kinetics has been proposed. The CH₃C₆H₅SO₂NHBr has been assumed to be the reactive oxidizing species. Thermodynamical parameters were computed by studying the reactions at different temperatures. A mechanism consistent with observed kinetics is presented.

Keywords: amitriptyline, bromamine-T, kinetics, oxidation

Procedia PDF Downloads 323

Authors: Karkour Selma

Abstract:

We conducted first principles full potential calculations using the Wien2k code to explore the structural, electronic, magnetic, and optical properties of SiNi₂O₄, a cubic normal spinel oxide. Our calculations, based on the GGA-PBEsol of the generalized gradient approximation, revealed several key findings. The spinel oxides exhibited a stable cubic structure in the ferromagnetic phase and showed 100% spin polarization. We determined the equilibrium lattice constant and internal parameter values. In terms of the electronic properties, we observed a direct bandgap of 2.68 eV for the spin-up configuration, while the spin-down configuration exhibited an indirect bandgap of 0.82 eV. Additionally, we calculated the total density of states and partial densities for each atom, finding a magnetic moment spin density of states of 8.0 μB per formula unit. The optical properties have been calculated. The real, Ԑ₁(ω) and the imaginary, Ԑ₂(ω) parts of the complex dielectric constants, refractivity, reflection and energy loss when light scattered from the material. The absorption region spanned from 1.5 eV to 14 eV, with significant intensity. The calculated results confirm the suitability of this material for optical and spintronic devices application.

Keywords: DFT, spintronic, GGA, spinel

Procedia PDF Downloads 52