Search results for: halogen atom

Authors: A. Abada, S. Hiadsi, T. Ouahrani, B. Amrani, K. Amara

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Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of some Co2- based full Heusler alloys, namely Co2ZrGe and Co2NbB. The calculations show that these compounds are to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000 µB per formula unit, well consistent with the Slater-Pauling rule. Our calculations show indirect band gaps of 0.58 eV and 0.47 eV in the minority spin channel of density of states (DOS) for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half metallicity is found to be robust against volume changes and the two alloys kept a 100% of spin polarization at the Fermi level. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronics field.

Keywords: half-metallic ferromagnets, full Heusler alloys, magnetic properties, electronic properties

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Authors: Tzu-I Chiang

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A central question for finite-nonfinite distinction in Mandarin Chinese is how does Mandarin encode temporal information without the grammatical contrast between past and present tense. Moreover, how do L2 learners of Mandarin whose native language is English and whose L1 system has tense morphology, acquire the temporal encoding system in L2 Mandarin? The current study reports preliminary findings on the relationship between topic prominence and the temporal encoding in L1 and L2 Chinese. Oral narratives data from 30 natives and learners of Mandarin Chinese were collected via a film-retell task. In terms of coding, predicates collected from the narratives were transcribed and then coded based on four major verb types: n-degree Statives (quality-STA), point-scale Statives (status-STA), n-atom EVENT (ACT), and point EVENT (resultative-ACT). How native speakers and non-native speakers started retelling the story was calculated. Results of the study show that native speakers of Chinese tend to express Topic Time (TT) syntactically at the topic position; whereas L2 learners of Chinese across levels rely mainly on the default time encoded in the event types. Moreover, as the proficiency level of the learner increases, learners’ appropriate use of the event predicates increased, which supports the argument that L2 development of temporal encoding is affected by lexical aspect.

Keywords: topic prominence, temporal encoding, lexical aspect, L2 acquisition

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Authors: Zohreh Derikvand, Hadis Cheraghi, Azadeh Azadbakht, Vaclav Eigner, Michal Dusek

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Two new one and two dimensional metal organic coordination polymers of Cu(II), [Cu(3-nph)2(H2O)2pz]n (1) and Ag(I), {[Ag(3-nph)pz].H2O}n (2) with pyrazine (pz) and 3- nitrophthalic acid (3-nph) have been synthesized and characterized by elemental analysis, spectral (IR, UV-Vis), thermal (TG/DTG) analysis and single crystal X-ray diffraction. We used these compounds to preparation modified electrode with Au/Pt nanosparticles in order to investigation electrochemistry and electrocatalysis activities. The surface structure and composition of the sensor were characterized by scanning electron microscopy (SEM). The Ag(I) coordination polymer shows a 2D layer structure constructed from dinuclear silver (I) building blocks in which two crystallographically Ag+ ions are connected to each other by a covalent bond. The pyrazine ligands adopt μ2 bridging modes, linking the metal centers into a one and two -dimensional coordination framework in 1 and 2. The two AgI cations are surrounded by pyrazine and 3-nitrophthalate mono anions and indicate distorted tetrahedral geometry. In the crystal structures of Ag(I) complex there are non-classical hydrogen bonding arrangements, C–O•••π and π–π stacking interactions. In Cu(II) coordination polymer, the coordination geometry around Cu(II) atom is a distorted octahedron. Interestingly, the structural analysis illustrates that the strong and weak hydrogen bond accompanied with C–H•••π and C–O•••π stacking interactions assemble the crystal structure of 1 and 2 into fascinating 3D supramolecular architecture.

Keywords: 3-nithrophethalic acid, crystal structure, coordination polymer, electrocatalysis

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Authors: Aicha Bouhlala, Sabah Chettibi

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A systematic investigation on structural, electronic, and magnetic properties of Ce₀.₇₅A₀.₂₅O₂ (A = W, Mo) is performed using first-principles calculations within the framework Full-Potential Linear Augmented Plane Wave (FP-LAPW) method based on the Density Functional Theory (DFT). The exchange-correlation potential has been treated using the generalized gradient approximation (WC-GGA) developed by Wu-Cohen. The host compound CeO2 was doped with transition metal atoms W and Mo in the doping concentration of 25% to replace the Ce atom. In structural properties, the equilibrium lattice constant is observed for the W-doped CeO₂ compound which exists within the value of 5.314 A° and the value of 5.317 A° for Mo-doped CeO2. The present results show that Ce₀.₇₅A₀.₂₅O₂ (A=W, Mo) systems exhibit semiconducting behavior in both spin channels. Although undoped CeO₂ is a non-magnetic semiconductor. The band structure of these doped compounds was plotted and they exhibit direct band gap at the Fermi level (EF) in the majority and minority spin channels. In the magnetic properties, the doped atoms W and Mo play a vital role in increasing the magnetic moments of the supercell and the values of the total magnetic moment are found to be 1.998 μB for Ce₀.₇₅W₀.₂₅O₂ and to be 2.002 μB for Ce₀.₇₅Mo₀.₂₅O₂ compounds. Calculated results indicate that the magneto-electronic properties of the Ce₁₋ₓAₓO₂(A= W, Mo) oxides supply a new way to the experimentalist for the potential applications in spintronics devices.

Keywords: FP-LAPW, DFT, CeO₂, properties

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Authors: R. Kanthavel, R. Yogesh Kumar, T. Narendrakumar, B. Santhosh, S. Surya Prakash

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This paper primarily focuses on developing an affordable personal assistant and the implementation of it in the field of Artificial Intelligence (AI) to create a virtual assistant/friend. The problem in existing home automation techniques is that it requires the usage of exact command words present in the database to execute the corresponding task. Our proposed work is ATOM a.k.a ‘Artificial intelligence Talking Omnipresent Machine’. Our inspiration came from an unlikely source- the movie ‘Iron Man’ in which a character called J.A.R.V.I.S has omnipresence, and device controlling capability. This device can control household devices in real time and send the live information to the user. This device does not require the user to utter the exact commands specified in the database as it can capture the keywords from the uttered commands, correlates the obtained keywords and perform the specified task. This ability to compare and correlate the keywords gives the user the liberty to give commands which are not necessarily the exact words provided in the database. The proposed work has a higher flexibility (due to its keyword extracting ability from the user input) comparing to the existing work Intelligent Home automation System (IHAS), is more accurate, and is much more affordable as it makes use of WI-FI module and raspberry pi 2 instead of ZigBee and a computer respectively.

Keywords: home automation, speech recognition, voice control, personal assistant, artificial intelligence

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Authors: Chanho Park, Juneseok You, Kuewhan Jang, Sungsoo Na

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Detection technique of nanotoxic materials is strongly imperative, because nano-toxic materials can harmfully influence human health and environment as their engineering applications are growing rapidly in recent years. In present work, we report the DNA immobilized quartz crystal microbalance (QCM) based sensor for detection of nano-toxic materials such as silver ions, Hg2+ etc. by using functionalization of quartz crystal with a target-specific DNA. Since the mass of a target material is comparable to that of an atom, the mass change caused by target binding to DNA on the quartz crystal is so small that it is practically difficult to detect the ions at low concentrations. In our study, we have demonstrated fast and in situ detection of nanotoxic materials using quartz crystal microbalance. We report the label-free and highly sensitive detection of silver ion for present case, which is a typical nano-toxic material by using QCM and silver-specific DNA. The detection is based on the measurement of frequency shift of Quartz crystal from constitution of the cytosine-Ag+-cytosine binding. It is shown that the silver-specific DNA measured frequency shift by QCM enables the capturing of silver ions below 100pM. The results suggest that DNA-based detection opens a new avenue for the development of a practical water-testing sensor.

Keywords: nano-toxic ions, quartz crystal microbalance, frequency shift, target-specific DNA

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Authors: M. H. Aldahrob, A. Kokce, S. Altindal, H. E. Lapa

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In order to obtain the detailed information about the effect of (Zn-doped PVA) interfacial layer, surface states (Nss) and series resistance (Rs) on electrical characteristics, both Au/n- type 4H-SiC (MS) with and without (Zn doped PVA) interfacial layer were fabricated to compare. The main electrical parameters of them were investigated using forward and reverse bias current-voltage (I-V), capacitance-voltage (C-V) and conductance –voltage (G/W –V) measurements were performed at room temperature. Experimental results show that the value of ideality factor (n), zero –bias barrier height (ΦBo), Rs, rectifier rate (RR=IF/IR) and the density of Nss are strong functions interfacial layer and applied bias voltage. The energy distribution profile of Nss was obtained from forward bias I-V data by taking into account voltage dependent effective BH (ΦBo) and ideality factor (n(V)). Voltage dependent profile of Rs was also obtained both by using Ohm’s law and Nicollian and Brew methods. The other main diode parameters such as the concentration of doping donor atom (ND), Fermi energy level (EF).BH (ΦBo), depletion layer with (WD) were obtained by using the intercept and slope of the reverse bias C-2 vs V plots. It was found that (Zn-doped PVA) interfacial layer lead to a quite decrease in the values Nss, Rs and leakage current and increase in shunt resistance (Rsh) and RR. Therefore, we can say that the use of thin (Zn-doped PVA) interfacial layer can quite improved the performance of MS structure.

Keywords: interfacial polymer layer, thickness dependence, electric and dielectric properties, series resistance, interface state

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Authors: Rafal Michalski, Jakub Zygadlo

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We present the concept and scientific methods and algorithms of our computation system called ATOMIC MATTERS. This is the first presentation of the new computer package, that allows its user to describe physical properties of atomic localized electron systems subject to electromagnetic interactions. Our solution applies to situations where an unclosed electron 2p/3p/3d/4d/5d/4f/5f subshell interacts with an electrostatic potential of definable symmetry and external magnetic field. Our methods are based on Crystal Electric Field (CEF) approach, which takes into consideration the electrostatic ligands field as well as the magnetic Zeeman effect. The application allowed us to predict macroscopic properties of materials such as: Magnetic, spectral and calorimetric as a result of physical properties of their fine electronic structure. We emphasize the importance of symmetry of charge surroundings of atom/ion, spin-orbit interactions (spin-orbit coupling) and the use of complex number matrices in the definition of the Hamiltonian. Calculation methods, algorithms and convention recalculation tools collected in ATOMIC MATTERS were chosen to permit the prediction of magnetic and spectral properties of materials in isostructural series.

Keywords: atomic matters, crystal electric field (CEF) spin-orbit coupling, localized states, electron subshell, fine electronic structure

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Authors: Jiajia Yao, Guanlin Wu, Fang Liu, Junshuai Xue, Yue Hao

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As the production process of self-standing GaN substrates evolves, the commercialization of low dislocation density, large-scale, semi-insulating self-standing GaN substrates is gradually becoming a reality. This advancement has given rise to increased interest in GaN materials' homoepitaxial technology. However, at the homoepitaxial interface, there are considerable concentrations of impurity elements, including C, Si, and O, which generate parasitic leakage channels at the re-growth junction. This phenomenon results in leaked HEMTs that prove difficult to switch off, rendering them effectively non-functional. The emergence of leakage channels can also degrade the high-frequency properties and lower the power devices' breakdown voltage. In this study, the uniform epitaxy of AlGaN/GaN heterojunction with high electron mobility was accomplished through the surface treatment of the GaN substrates prior to growth and the design of the AlN isolation layer structure. By employing a procedure combining gallium atom in-situ cleaning and plasma nitridation, the C and O impurity concentrations at the homoepitaxial interface were diminished to the scale of 10¹⁷ cm-³. Additionally, the 1.5 nm nitrogen-rich AlN isolation layer successfully prevented the diffusion of Si impurities into the GaN channel layer. The result was an AlGaN/GaN heterojunction with an electron mobility of 1552 cm²/Vs and an electron density of 1.1 × 10¹³ cm-² at room temperature, obtained on a Fe-doped semi-insulating GaN substrate.

Keywords: MBE, AlGaN/GaN, homogenerous epitaxy, HEMT

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Authors: F. Jafari, S. GharehzadehShirazi, S. Khodabakhshi

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An efficient, simple, and environmentally benign procedure for the one-pot synthesis of dicoumarols was reported. The reaction entails the condensation of aryl glyoxals and 4-hydroxyxoumarin in the presence of catalytic amount of zinc oxide nanoparticles (ZnO NPs) as recyclable catalyst in aqueous media. High product yields and use of clean conditions are important factors of green chemistry.Part of our continued interest to achieve high atom economic reactions by the use safe catalysts. The reaction mixture was refluxed with catalytic amount (3 mol%) of zinc oxide nanoparticles.Reducing the amount of toxic waste and byproducts arising from chemical reactions is an important issue in the context of green chemistry. In comparison with commonly organic solvents, the aqueous media is cheaper and more environmentally friendly. Avoiding the use of organic solvents is an important way to prevent waste in chemical processes. In the context of green and sustainable chemistry, one ofthe most promising approaches is the use of water as the reaction media. In recent years, there has been increasing recognition that water is an attractive media for manyorganic reactions. Using water continues to attract wide attention among synthetic chemists in the design of new synthetic methods.

Keywords: zinc oxide, dicoumarol, aryl glyoxal, green chemistry, catalyst

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Authors: Tie-Qing Zhang, Seunghun Jung, Young-Bae Kim

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This research is devoted to developing a membrane reactor to flexibly meet the hydrogen demand of onboard fuel cells, which is an important part of green energy development. Among many renewable chemical products, dimethyl ether (DME) has the advantages of low reaction temperature (400 °C in this study), high hydrogen atom content, low toxicity, and easy preparation. Autothermal reforming, on the other hand, has a high hydrogen recovery rate and exhibits thermal neutrality during the reaction process, so the additional heat source in the hydrogen production process can be omitted. Therefore, the DME auto thermal reforming process was adopted in this study. To control the temperature of the reaction catalyst bed and hydrogen production rate, a Model Predictive Control (MPC) scheme was designed. Taking the above two variables as the control objectives, stable operation of the reformer can be achieved by controlling the flow rates of DME, steam, and high-purity air in real-time. To prevent catalyst poisoning in the fuel cell, the hydrogen needs to be purified to reduce the carbon monoxide content to below 50 ppm. Therefore, a Pd-Ag hydrogen semi-permeable membrane with a thickness of 3-5 μm was inserted into the auto thermal reactor, and the permeation efficiency of hydrogen was improved by steam purging on the permeation side. Finally, hydrogen with a purity of 99.99 was obtained.

Keywords: hydrogen production, auto thermal reforming, membrane, fuel cell

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Authors: Kirill D. Semavin, Norbert S. Chilingarov, Eugene.V. Skokan

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The ionic liquids (ILs) based on imidazolium cation are well known nowadays. The changing anions and substituents in imidazolium ring may lead to different physical and chemical properties of ILs. It is important that such ILs with halogen as anion are characterized by a low thermal stability. The data about thermal stability of 1-ethyl-3-methylimidazolium chloride are ambiguous. In the works of last years, thermal stability of this IL was investigated by thermogravimetric analysis and obtained results are contradictory. Moreover, in the last study, it was shown that the observed temperature of the beginning of decomposition significantly depends on the experimental conditions, for example, the heating rate of the sample. The vapor pressure of this IL is not presented at the literature. In this study, the vapor pressure of 1-ethyl-3-methylimidazolium chloride was obtained by Knudsen effusion mass-spectrometry (KEMS). The samples of [ЕMIm]Cl (purity > 98%) were supplied by Sigma–Aldrich and were additionally dried at dynamic vacuum (T = 60 0C). Preliminary procedures with Il were derived into glove box. The evaporation studies of [ЕMIm]Cl were carried out by KEMS with using original research equipment based on commercial MI1201 magnetic mass spectrometer. The stainless steel effusion cell had an effective evaporation/effusion area ratio of more than 6000. The cell temperature, measured by a Pt/Pt−Rh (10%) thermocouple, was controlled by a Termodat 128K5 device with an accuracy of ±1 K. In first step of this study, the optimal temperature of experiment and heating rate of samples were customized: 449 K and 5 K/min, respectively. In these conditions the sample is decomposed, but the experimental measurements of the vapor pressures are possible. The thermodynamic activity of [ЕMIm]Cl is close to 1 and products of decomposition don’t affect it at firstly 50 hours of experiment. Therefore, it lets to determine the saturated vapor pressure of IL. The electronic ionization mass-spectra shows that the decomposition of [ЕMIm]Cl proceeds with two ways. Nonetheless, the MALDI mass spectra of the starting sample and residue in the cell were similar. It means that the main decomposition products are gaseous under experimental conditions. This result allows us to obtain information about the kinetics of [ЕMIm]Cl decomposition. Thus, the original KEMS-based procedure made it possible to determine the IL vapor pressure under decomposition conditions. Also, the loss of sample mass due to the evaporation was obtained.

Keywords: ionic liquids, Knudsen effusion mass spectrometry, thermal stability, vapor pressure

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Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

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Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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Authors: Sahar Heidary, Ramin Ghasemi Shayan

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The overall goal Monte Carlo N-atom radioactivity transference PC program (MCNP4C) was done for the regeneration of x-ray groups in diagnostic radiology and mammography. The electrons were transported till they slow down and stopover in the target. Both bremsstrahlung and characteristic x-ray creation were measured in this study. In this issue, the x-ray spectra forecast by several computational models recycled in the diagnostic radiology and mammography energy kind have been calculated by appraisal with dignified spectra and their outcome on the scheming of absorbed dose and effective dose (ED) told to the adult ORNL hermaphroditic phantom quantified. This comprises practical models (TASMIP and MASMIP), semi-practical models (X-rayb&m, X-raytbc, XCOMP, IPEM, Tucker et al., and Blough et al.), and Monte Carlo modeling (EGS4, ITS3.0, and MCNP4C). Images got consuming synchrotron radiation (SR) and both screen-film and the CR system were related with images of the similar trials attained with digital mammography equipment. In sight of the worthy feature of the effects gained, the CR system was used in two mammographic inspections with SR. For separately mammography unit, the capability acquiesced bilateral mediolateral oblique (MLO) and craniocaudal(CC) mammograms attained in a woman with fatty breasts and a woman with dense breasts. Referees planned the common groups and definite absences that managed to a choice to miscarry the part that formed the scientific imaginings.

Keywords: mammography, monte carlo, effective dose, radiology

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Authors: Harish Rajak, Preeti Patel

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The application of histone deacetylase inhibitors is a well-known strategy in prevention of cancer which shows acceptable preclinical antitumor activity due to its ability of growth inhibition and apoptosis induction of cancer cell. Molecular docking were performed using Histone Deacetylase protein (PDB ID:1t69) and prepared series of hydroxamic acid based HDACIs. On the basis of docking study, it was predicted that compound 1 has significant binding interaction with HDAC protein and three hydrogen bond interactions takes place, which are essential for antitumor activity. On docking, most of the compounds exhibited better glide score values between -8 to -10 which is close to the glide score value of suberoylanilide hydroxamic acid. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. The 3D-QSAR models provided a good correlation between predicted and actual anticancer activity. Best QSAR model showed Q2 (0.7974), R2 (0.9200) and standard deviation (0.2308). QSAR visualization maps suggest that hydrogen bond acceptor groups at carbonyl group of cap region and hydrophobic groups at ortho, meta, para position of R9 were favorable for HDAC inhibitory activity. We established structure activity correlation using docking, pharmacophore modeling and atom based 3D QSAR model for hydroxamic acid based HDACIs.

Keywords: HDACIs, QSAR, e-pharmacophore, docking, suberoylanilide hydroxamic acid

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Authors: Nagwa Mourad Abdelazeem, Marwa El-hussieny

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Multicomponent reactions (MCRs), one-pot reactions form products from more than two different starting compounds. (MCRs) are ideal reaction systems leading to high structural diversity and molecular complexity through a single transformation. (MCRs) have a lot of advantage such as higher yield, less waste generation, use of readily available starting materials and high atom. (MCRs) provide a rapid process for efficient synthesis of key structures in discovery of drug on the other hand silica sulfuric acid (SSA) has been used as an efficient heterogeneous catalyst for many organic transformations. (SSA) is low cost, ease of preparation, catalyst recycling, and ease of handling, so in this article we used 2-(thiophen-2-yl)-1H-indole, N-substituted anilines and aldehyde in the presence of silica sulfuric acid (SSA) as a catalyst in water as solvent at room temperature to prepare 3,3'-(phenylmethylene)bis(2-(thiophen-2-yl)-1H-indole) and N-methyl-4-(phenyl(2-(thiophen-2-yl)-1H-indol-3-yl)methyl)aniline derivatives Via one-pot reaction. Compound 2-(thiophen-2-yl)-1H-indole belongs to the ubiquitous class of indoles which enjoy broad synthetic, biological and industrial applications ]. Cancer is considered the first or second most common reason of death all through the world. So the synthesized compounds will be tested as anticancer. We expected the synthesized compounds will give good results comparison to the reference drug.

Keywords: aldehydes, aza-friedel-crafts reaction, indole, multicomponent reaction

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Authors: Akila Tayeb-Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud, Bachir Zouchoune

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The variation of the metal coordination site in π-coordinated polycyclic aromatic hydrocarbons (PAH) corresponds to the haptotropic rearrangement or haptotropic migration in which the metal fragment MLn is considered as the moveable moiety that is shifted between two rings of polycyclic or heteropolycyclic ligands. These structural characteristics and dynamical properties give to this category of transition metal complexes a considerable interest. We have investigated the coordination and the haptotropic shifts of (CO)3Ti and CpV moieties over the phenanthridine aromatic system and according to the metal atom nature. The optimization of (CO)3Ti(PHND) and CpV(PHND), using the Amsterdam Density Functional (ADF) program, without a symmetrical restriction of geometry gives an η6 coordination mode of the C6 and C5N rings, which in turn give rise to a six low-lying deficient 16-MVE of each (CO)3Ti(PHND) and CpV(PHND) structure (three singlet and three triplet state structures for Ti complexes and three triplet and three quintet state structures for V complexes). Thus, the η6–η6 haptotropic migration of the metal fragment MLn from the terminal C6 ring to the central C5N ring has been achieved by a loss of energy. However, its η6–η6 haptotropic migration from central C5N ring to the terminal C6 rings has been accomplished by a gain of energy. These results show the capability of the phenanthridine ligand to adapt itself to the electronic demand of the metal in agreement with the nature of the metal–ligand bonding and demonstrate that this theoretical study can also be applied to large fused π-systems.

Keywords: electronic structure, bonding analysis, density functional theory, coordination chemistry haptotropic migration

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Authors: A. Amirouche, M. Mouzali, D. C. Watts

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During polymerization of dental composites, the volumic shrinkage is related to the conversion degree. The variation of the volumic shrinkage (S max according to the degree of conversion CD.), was examined for the experimental composites: (BisGMA/TEGDMA): (50/50), (75/25), (25/75) mixed with seven radiopac fillers: La2O3, BaO, BaSO4, SrO, ZrO2 , SrZrO3 and BaZrO 3 with different contents in weight, from 0 to 80%. We notice that whatever the filler and the composition in monomers, Smax increases with the increase in CD. This variation is, linear in particular in the case of the fillers containing only one heavy metal, and that whatever the composition in monomers. For a given salt, the increase of BisGMA composition leads to significant increase of S max more pronounced than the increase in CD. The variation of ratio (S max / CD.) with the increase of filler content is negligible. However the fillers containing two types of heavy metals have more effect on the volumic shrinkage than on the degree of conversion. Whatever the composition in monomer, and the content of filler containing only one heavy atom, S max increases with the increase in CD. Nevertheless, S max is affected by the viscosity of the medium compared with CD. For high percentages of mineral fillers (≥ 70% in weight), the diagrams S max according to CD are deviated of the linearity, owing to the fact that S max is affected by the high percentage of fillers compared with CD. The number of heavy atoms influences directly correlation (S max / CD.). In the case of the two mineral fillers: SrZrO3 and BaZrO3 ratio (S max / CD) moves away from the proportionality. The linearity of the diagrams Smax according to CD is less regular, due to the viscosity of high content of BisGMA. The study of Smax and DC of four commercial composites are presented and compared to elaborate experimental composites.

Keywords: Dental composites, degree of conversion, volumic shrinkage, photopolymerization

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Authors: Anna Drzewicz, Marzena Tykarska

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The chiral liquid crystal phases form the helicoidal structure, which is characterized by the helical pitch and the helical twist sense. In anticlinic smectic phase with antiferroelectric properties three types of helix temperature dependence have been obtained: increased helical pitch with temperature and right-handed helix, decreased helical pitch with temperature and left-handed helix and the inversion of both. The change of helical twist sense may be observed during the transition from one liquid crystal phase to another or within one phase for the same substance. According to Gray and McDonnell theory, the helical handedness depends on the absolute configuration of the assymetric carbon atom and its position related to the rigid core of the molecule. However, this theory does not explain the inversion of helical twist sense phenomenon. It is supposed, that it may be caused by the presence of different conformers with opposite handendess, which concentration may change with temperature. In this work, the inversion of helical twist sense in the chiral liquid crystals differing in the length of alkyl chain, in the substitution the benzene ring by fluorine atoms and in the type of helix handedness was tested by vibrational spectroscopy (infrared and raman spectroscopy) and by nuclear magnetic resonance spectroscopy. The results obtained from the vibrational spectroscopy confirm the presence of different conformers. Moreover, the analysis of nuclear magnetic resonance spectra is very useful to check, on which structural fragments the change of conformations are important for the change of helical twist sense.

Keywords: helical twist sense, liquid crystals, nuclear magnetic resonance spectroscopy, vibrational spectroscopy

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Authors: C. S. Wong, K. H. Badri, N. Ataollahi, K. P. Law, M. S. Su’ait, N. I. Hassan

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Novel bio-based polymer electrolyte was synthesized with LiClO4 as the main source of charge carrier. Initially, polyurethane-LiClO4 polymer electrolytes were synthesized via polymerization method with different NCO/OH ratios and labelled as PU1, PU2, PU3, and PU4. Subsequently, the chemical, thermal properties and ionic conductivity of the films produced were determined. Fourier transform infrared (FTIR) analysis indicates the co-ordination between Li+ ion and polyurethane in PU1 due to the greatest amount of hard segment of polyurethane in PU1 as proven by soxhlet analysis. The structures of polyurethanes were confirmed by 13 nuclear magnetic resonance spectroscopy (13C NMR) and FTIR spectroscopy. Differential scanning calorimetry (DSC) analysis indicates PU 1 has the highest glass transition temperature (Tg) corresponds to the most abundant urethane group which is the hard segment in PU1. Scanning electron microscopy (SEM) of the PU-LiClO4 shows the good miscibility between lithium salt and the polymer. The study found that PU1 possessed the greatest ionic conductivity (1.19 × 10-7 S.cm-1 at 298 K and 5.01 × 10-5 S.cm-1 at 373 K) and the lowest activation energy, Ea (0.32 eV) due to the greatest amount of hard segment formed in PU 1 induces the coordination between lithium ion and oxygen atom of carbonyl group in polyurethane. All the polyurethanes exhibited linear Arrhenius variations indicating ion transport via simple lithium ion hopping in polyurethane. This research proves the NCO content in polyurethane plays an important role in affecting the ionic conductivity of this polymer electrolyte.

Keywords: ionic conductivity, palm kernel oil-based monoester-OH, polyurethane, solid polymer electrolyte

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Authors: I-Huan Chiu, Kazuhiko Ninomiya, Shin’ichiro Takeda, Meito Kajino, Miho Katsuragawa, Shunsaku Nagasawa, Atsushi Shinohara, Tadayuki Takahashi, Ryota Tomaru, Shin Watanabe, Goro Yabu

Abstract:

In recent years, a nondestructive elemental analysis method based on muonic X-ray measurements has been developed and applied for various samples. Muonic X-rays are emitted after the formation of a muonic atom, which occurs when a negatively charged muon is captured in a muon atomic orbit around the nucleus. Because muonic X-rays have higher energy than electronic X-rays due to the muon mass, they can be measured without being absorbed by a material. Thus, estimating the two-dimensional (2D) elemental distribution of a sample became possible using an X-ray imaging detector. In this work, we report a non-destructive imaging experiment using muonic X-rays at Japan Proton Accelerator Research Complex. The irradiated target consisted of polypropylene material, and a double-sided silicon strip detector, which was developed as an imaging detector for astronomical observation, was employed. A peak corresponding to muonic X-rays from the carbon atoms in the target was clearly observed in the energy spectrum at an energy of 14 keV, and 2D visualizations were successfully reconstructed to reveal the projection image from the target. This result demonstrates the potential of the non-destructive elemental imaging method that is based on muonic X-ray measurement. To obtain a higher position resolution for imaging a smaller target, a new detector system will be developed to improve the statistical analysis in further research.

Keywords: DSSD, muon, muonic X-ray, imaging, non-destructive analysis

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Authors: D. Chronopoulos, I. Antoniadis, V. Spitas, D. Koulocheris, V. Polenta

Abstract:

A concept of a simple linear oscillator, incorporating a negative stiffness element is demonstrated to exhibit extraordinary damping properties. This oscillator shares the same overall (static) stiffness, the same mass and the same damping element with a reference classical linear SDOF oscillator. However, it differs from the original SDOF oscillator by appropriately redistributing the component spring stiffness elements and by re-allocating the damping element. Despite the fact that the proposed oscillator incorporates a negative stiffness element, it is designed to be both statically and dynamically stable. Once such an oscillator is optimally designed, it is shown to exhibit an extraordinary apparent damping ratio, which is even several orders of magnitude higher than that of the original SDOF system, especially in cases where the original damping of the SDOF system is low. This damping behavior is not a result of a novel additional extraordinary energy dissipation mechanism, but a result of the phase difference between the positive and the negative stiffness elastic forces, which is in turn a consequence of the proper re-distribution of the stiffness and the damper elements. This fact ensures that an adequate level of elastic forces exists throughout the entire frequency range, able to counteract the inertial and the excitation forces. Next, Acoustic or Phononic Meta-materials are considered, in which one atom is replaced by the concept of the above simple linear oscillator. The results indicate that not only the damping of the meta-material verifies and exceeds the one expected from the so-called "meta-damping" behavior, but also that the band gap of the meta-material can be significantly increased.

Keywords: wave propagation, periodic structures, wave damping, mechanical engineering

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Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

Abstract:

Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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Authors: Wajid Rehman, Sirajul Haq, Bakhtiar Muhammad, Syed Fahad Hassan, Amin Badshah, Muhammad Waseem, Fazal Rahim, Obaid-Ur-Rahman Abid, Farzana Latif Ansari, Umer Rashid

Abstract:

Five novel triorganotin (IV) compounds have been synthesized and characterized. The tin atom is penta-coordinated to assume trigonal-bipyramidal geometry. Using in silico derived parameters; the objective of our study is to design and synthesize promiscuous antibacterials potent enough to combat resistance. Among various synthesized organotin (IV) complexes, compound 5 was found as potent antibacterial agent against various bacterial strains. Further lead optimization of drug-like properties was evaluated through in silico predictions. Data mining and computational analysis were utilized to derive compound promiscuity phenomenon to avoid drug attrition rate in designing antibacterials. Xanthine oxidase and human glucose- 6-phosphatase were found as only true positive off-target hits by ChEMBL database and others utilizing similarity ensemble approach. Propensity towards a-3 receptor, human macrophage migration factor and thiazolidinedione were found as false positive off targets with E-value 1/4> 10^-4 for compound 1, 3, and 4. Further, displaying positive drug-drug interaction of compound 1 as uricosuric was validated by all databases and docked protein targets with sequence similarity and compositional matrix alignment via BLAST software. Promiscuity of the compound 5 was further confirmed by in silico binding to different antibacterial targets.

Keywords: antibacterial activity, drug promiscuity, ADMET prediction, metallo-pharmaceutical, antimicrobial resistance

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Authors: Sarra Boughaba

Abstract:

The α-aminophosphonates have received considerable attention in organic and medicinal chemistry because of their structural resemblance with α-amino acids. They are used as antitumor agents, anti-inflammatory and antibiotics. As a result, a number of procedures have been developed for their synthesis. However, many of these methods suffer from some disadvantages such as long reaction times, environmental pollution caused by utilization of organic solvents, and expensive catalyst. On the other hand, thiazole components, particularly 2-aminothiazole is an important class of heterocyclic compounds. They appear in the structure of natural products and biologically actives compounds, thiamine (vitamin-B), and some antibiotics drugs (penicillin, micrococcin). In the past few years, heteropolyacids have received great attention as environmentally benign catalysts for organic synthetic processes, they possess unique physicochemical properties, such as super-acidity, high thermal and chemical stability, ability to accept and release electrons and high proton mobility, and the possibility of varying their acidity and oxidizing potential. In this study, an efficient and eco-friendly process has been developed for the synthesis of α-aminophosphonates containing aminothiazole moiety via Kabachnik-Field reaction catalyzed by H₆P₂W₁₈O₆₂.14H₂O as reusable catalyst, by condensation of aromatic aldehydes, 2-aminothiazole and triethylphosphite under free conditions. The X-ray crystallographic data of obtained compounds were provided. The main advantages of our protocol include the absence of solvent in the reaction, easy work-up, short reaction time, atom-economy and reusability of catalyst without significant loss of its activity.

Keywords: aminophosphonates, green synthesis, H₆P₂W₁₈O₆₂.14H₂O catalyst, x-ray study

Procedia PDF Downloads 82

Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

Abstract:

We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: Giorgio Visentin, Alexei A. Buchachenko

Abstract:

Recent proposals to use Yb dimer as an optical clock and as a sensor for non-Newtonian gravity imply the knowledge of its interaction potential. Here, the ground-state Born-Oppenheimer Yb₂ potential energy curve is represented by a semi-analytical function, consisting of short- and long-range contributions. For the former, the systematic ab initio all-electron exact 2-component scalar-relativistic CCSD(T) calculations are carried out. Special care is taken to saturate diffuse basis set component with the atom- and bond-centered primitives and reach the complete basis set limit through n = D, T, Q sequence of the correlation-consistent polarized n-zeta basis sets. Similar approaches are used to the long-range dipole and quadrupole dispersion terms by implementing the CCSD(3) polarization propagator method for dynamic polarizabilities. Dispersion coefficients are then computed through Casimir-Polder integration. The semiclassical constraint on the number of the bound vibrational levels known for the ¹⁷⁴Yb isotope is used to scale the potential function. The scaling, based on the most accurate ab initio results, bounds the interaction energy of two Yb atoms within the narrow 734 ± 4 cm⁻¹ range, in reasonable agreement with the previous ab initio-based estimations. The resulting potentials can be used as the reference for more sophisticated models that go beyond the Born-Oppenheimer approximation and provide the means of their uncertainty estimations. The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: ab initio coupled cluster methods, interaction potential, semi-analytical function, ytterbium dimer

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Authors: Chia-Chia Chang, Jhen-Ting Huang, Hu-Cheng Weng, An-Ya Lo

Abstract:

This study developed a simple hierarchical porous carbon (HPC) synthesis process and used for supercapacitor application. In which, mesopore provides huge specific surface area, meanwhile, macropore provides excellent mass transfer. Thus the hierarchical porous electrode improves the charge-discharge performance. On the other hand, cerium oxide (CeO2) have also got a lot research attention owing to its rich in content, low in price, environmentally friendly, good catalytic properties, and easy preparation. Besides, a rapid redox reaction occurs between trivalent cerium and tetravalent cerium releases oxygen atom and increase the conductivity. In order to prevent CeO2 from disintegration under long-term charge-discharge operation, the CeO2 carbon porous materials were was integrated as composite material in this study. For in the ex-situ analysis, scanning electron microscope (SEM), X-ray diffraction (XRD), transmission electron microscope (TEM) analysis were adopted to identify the surface morphology, crystal structure, and microstructure of the composite. 77K Nitrogen adsorption-desorption analysis was used to analyze the porosity of each specimen. For the in-situ test, cyclic voltammetry (CV) and chronopotentiometry (CP) were conducted by potentiostat to understand the charge and discharge properties. Ragone plot was drawn to further analyze the resistance properties. Based on above analyses, the effect of macropores/mespores and the CeO2/HPC ratios on charge-discharge performance were investigated. As a result, the capacitance can be greatly enhanced by 2.6 times higher than pristine mesoporous carbon electrode.

Keywords: hierarchical porous carbon, cerium oxide, supercapacitor

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Authors: Daniel Zarzo Montes, Manuel Zarzo Castelló

Abstract:

Proteins play a fundamental role in biology, but their structure is complex, and it is a challenge for teachers to conceptually explain the differences between their primary, secondary, tertiary, and quaternary structures. On the other hand, there are currently many computer programs to visualize the 3D structure of proteins, but they require advanced training and knowledge. Moreover, it becomes difficult to visualize the sequence of amino acids in these models, and how the protein conformation is reached. Given this drawback, a simple and instructive procedure is proposed in order to teach the protein structure to undergraduate and graduate students. For this purpose, insulin has been chosen because it is a protein that consists of 51 amino acids, a relatively small number. The methodology has consisted of the use of plastic atom models, which are frequently used in organic chemistry and biochemistry to explain the chirality of biomolecules. For didactic purposes, when the aim is to teach the biochemical foundations of proteins, a manipulative system seems convenient, starting from the chemical structure of amino acids. It has the advantage that the bonds between amino acids can be conveniently rotated, following the pattern marked by the 3D models. First, the 51 amino acids were modeled, and then they were linked according to the sequence of this protein. Next, the three disulfide bonds that characterize the stability of insulin have been established, and then the alpha-helix structure has been formed. In order to reach the tertiary 3D conformation of this protein, different interactive models available on the Internet have been visualized. In conclusion, the proposed methodology seems very suitable for biology and biochemistry students because they can learn the fundamentals of protein modeling by means of a manipulative procedure as a basis for understanding the functionality of proteins. This methodology would be conveniently useful for a biology or biochemistry laboratory practice, either at the pre-graduate or university level.

Keywords: protein structure, 3D model, insulin, biomolecule

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Authors: Pradeep Lamichhane

Abstract:

Plasma-assisted nitrogen fixation is a process by which atomic nitrogen generated by plasma is converted into ammonia (NH₃) or related nitrogenous compounds. Nitrogen fixation is essential to plant because fixed inorganic nitrogen compounds are required to them for the biosynthesis of all nitrogen-containing organic compounds, such as amino acids and proteins, nucleoside triphosphates and nucleic acid. Most of our atmosphere is composed of nitrogen; however, the plant cannot absorb it directly from the air ambient. As a portion of the nitrogen cycle, nitrogen fixation fundamental for agriculture and the manufacture of fertilizer. In this study, plasma-assisted nitrogen fixation was performed by exposing a non-thermal atmospheric pressure nitrogen plasma generated a sinusoidal power supply (with an applied voltage of 10 kV and frequency of 33 kHz) on a water surface. Besides this, UV excitation of water molecules at the water interface was also done in order to disassociate water. Hydrogen and hydroxyl radical obtained from this UV photolysis electrochemically combine with nitrogen atom obtained from plasma. As a result of this, nitrogen fixation on plasma-activated water (PAW) significantly enhanced. The amount of nitrogen-based products like NOₓ and ammonia (NH₃) synthesized by this combined process of UV and plasma are 1.4 and 2.8 times higher than those obtained by plasma alone. In every 48 hours, 20 ml of plasma-activated water (pH≈3.15) for 10 minutes with moderate concentrations of NOₓ, NH₃ and hydrogen peroxide (H₂O₂) was irrigated on each corn plant (Zea Mays). It was found that the PAW has shown a significant impact on seeds germination rate and improved seedling growth. The result obtained from this experiment suggested that crop yield could increase in a short duration. In the future, this experiment could open boundless opportunities in plasma agriculture to mobilize nitrogen because nitrite, nitrate, and ammonia are more suitable for plant uptake.

Keywords: plasma-assisted nitrogen fixation, nitrogen plasma, UV excitation of water, ammonia synthesis

Procedia PDF Downloads 105