Search results for: approximation of derivatives

Authors: Henri Champliaud, Zhengkun Feng, Ngan Van Lê, Javad Gholipour

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In this article, a method is presented to effectively estimate the deformed shape of a thick plate due to line heating. The method uses a fifth order spline interpolation, with up to C3 continuity at specific points to compute the shape of the deformed geometry. First and second order derivatives over a surface are the resulting parameters of a given heating line on a plate. These parameters are determined through experiments and/or finite element simulations. Very accurate kriging models are fitted to real or virtual surfaces to build-up a database of maps. Maps of first and second order derivatives are then applied on numerical plate models to evaluate their evolving shapes through a sequence of heating lines. Adding an optimization process to this approach would allow determining the trajectories of heating lines needed to shape complex geometries, such as Francis turbine blades.

Keywords: deformation, kriging, fifth order spline interpolation, first, second and third order derivatives, C3 continuity, line heating, plate forming, thermal forming

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Authors: Somaye Zare

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The critical beam radius is a significant factor that predicts the behavior of the laser beam in the plasma, so if the laser beam radius is adequately greater in comparison to it, the beam will experience stable focusing on the plasma; otherwise, the beam will diverge after entering into the plasma. In this work, considering the paraxial approximation and moment theories, the localization of a relativistic laser beam in thermal quantum plasma is investigated. Using the dielectric function obtained in the quantum hydrodynamic model, the mathematical equation for the laser beam width parameter is attained and solved numerically by the fourth-order Runge-Kutta method. The results demonstrate that the stouter focusing effect is occurred in the moment theory compared to the paraxial approximation. Besides, similar to the two theories, with increasing Fermi temperature, plasma density, and laser intensity, the oscillation rate of the beam width parameter growths and focusing length reduces which means improving the focusing effect. Furthermore, it is understood that behaviors of the critical laser radius are different in the two theories, in the paraxial approximation, the critical radius after a minimum value is enhanced with increasing laser intensity, but in the moment theory, with increasing laser intensity, the critical radius decreases until it becomes independent of the laser intensity.

Keywords: laser localization, quantum plasma, paraxial approximation, moment theory, quantum hydrodynamic model

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Authors: O. Arbouche, Y. Benallou, K. Amara

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We report a first-principles study of structural, electronic and magnetic properties of ternary plumbides (rare earth-transition metal-Plumb) Dy2Ni2Pb crystallizes with the orthorhombic structure of the Mn2AlB2 type (space group Cmmm), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbital method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, total densities of states and magnetic properties. The calculated total magnetic moment is found to be equal to 9.52 μB.

Keywords: spin-polarized, magnetic properties, Dy2Ni2Pb, Density functional theory

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Authors: W. Mazari, K. Boucherit, Z. Boucherit-Otmani, M. N. Rahmoun, M. Benabdallah

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The hospital or any other establishment of care can be considered as an ecosystem where the patient comes into contact with a frightening microbial universe and a risk to contract infection that is referred to as nosocomial or health care-associated. In these last years, the incidence of these infections has risen sharply. Several microorganisms are the cause of these nosocomial infections and the emergence of resistance of the microbial strains against antibiotics creates a danger to public health. The search for new antimicrobial agents to overcome this problem has produced interesting compounds through chemical synthesis, which plays a very important role in the research and discovery of new drugs. It is in this framework that our study was conducted at our laboratory and it involves evaluating the antibacterial activity of thirteen 2-pyridone derivatives synthesized by two methods, the diffusion disc method and the dilution method against eight Gram negative bacterial strains. The results seem interesting especially for two products that have shown the best activities against Escherichia coli ATCC 25922 and Enterobacter cloacae ATCC 13047 with CMI of 512µg/ml.

Keywords: heterocyclic derivatives, chemical synthesis, antimicrobial activity, biotechnology

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Authors: Darwin Castillo Huamaní, Francisco A. M. Gomes

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The aim of the multi-material topology optimization (MTO) is to obtain the optimal topology of structures composed by many materials, according to a given set of constraints and cost criteria. In this work, we seek the optimal distribution of materials in a domain, such that the flexibility of the structure is minimized, under certain boundary conditions and the intervention of external forces. In the case we have only one material, each point of the discretized domain is represented by two values from a function, where the value of the function is 1 if the element belongs to the structure or 0 if the element is empty. A common way to avoid the high computational cost of solving integer variable optimization problems is to adopt the Solid Isotropic Material with Penalization (SIMP) method. This method relies on the continuous interpolation function, power function, where the base variable represents a pseudo density at each point of domain. For proper exponent values, the SIMP method reduces intermediate densities, since values other than 0 or 1 usually does not have a physical meaning for the problem. Several extension of the SIMP method were proposed for the multi-material case. The one that we explore here is the ordered SIMP method, that has the advantage of not being based on the addition of variables to represent material selection, so the computational cost is independent of the number of materials considered. Although the number of variables is not increased by this algorithm, the optimization subproblems that are generated at each iteration cannot be solved by methods that rely on second derivatives, due to the cost of calculating the second derivatives. To overcome this, we apply a globally convergent version of the sequential linear programming method, which solves a linear approximation sequence of optimization problems.

Keywords: globally convergence, multi-material design ordered simp, sequential linear programming, topology optimization

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Authors: Nataša Kalajdžija, Strahinja Kovačević, Davor Lončar, Sanja Podunavac Kuzmanović, Lidija Jevrić

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In order to investigate the relationship between retention and structure, a quantitative Structure Retention Relationships (QSRRs) study was applied for the prediction of retention times of a set of 23 secoestrane derivatives in a reversed-phase thin-layer chromatography. After the calculation of molecular descriptors, a suitable set of molecular descriptors was selected by using step-wise multiple linear regressions. Artificial Neural Network (ANN) method was employed to model the nonlinear structure-activity relationships. The ANN technique resulted in 5-6-1 ANN model with the correlation coefficient of 0.98. We found that the following descriptors: Critical pressure, total energy, protease inhibition, distribution coefficient (LogD) and parameter of lipophilicity (miLogP) have a significant effect on the retention times. The prediction results are in very good agreement with the experimental ones. This approach provided a new and effective method for predicting the chromatographic retention index for the secoestrane derivatives investigated.

Keywords: lipophilicity, QSRR, RP TLC retention, secoestranes

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Authors: Nail Nazarov, Vladimir Zobov, Alexandra Vyshtakalyuk, Vyacheslav Semenov, Irina Galyametdinova, Vladimir Reznik

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There have been studied effects of xymedon and six new pyrimidine derivatives, that are close and distant analogs of xymedon, on rats' working capacity in the test 'swimming to failure'. It has been shown that a single administration of the studied compounds did not have a statistically significant effect in the test. In the conditions of multiple intraperitoneal administration of the studied pyrimidine derivatives, the compound L-ascorbate, 1-(2-hydroxyethyl)-4.6-dimethyl-1.2-dihydropyrimidine-2-one had the lowest toxicity and the most pronounced actoprotective effect. Introduction in the dose of 20 mg/kg caused a statistically significant increase 440 % in the duration of swimming of rats on the 14th day of the experiment compared with the control group. Multiple administration of the compound in the conditions of physical load did not affect leucopoiesis but stimulates erythropoiesis resulting in an increase in the number of erythrocytes and a hemoglobin level. The substance introduction under mixed exhausting loads prevented such changes of blood biochemical parameters as reduction of glucose, increased of urea and lactic acid levels, what indicates improvement in the animals' tolerability of loads and an anti-catabolic effect of the compound. Absence of hepato and cardiotoxic effects of the substance has been shown. This work was performed with the financial support of Russian Science Foundation (grant № 14-50-00014).

Keywords: actoprotectors, physical working capacity, pyrimidine derivatives, xymedon

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Authors: Gajanan M. Sonwane

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Nowadays, the entire pharmaceutical industry is facing the challenge of increasing efficiency and innovation. The major hurdles are the growing cost of research and development and a concurrent stagnating number of new chemical entities (NCEs). Hence, the challenge is to select the most druggable targets and to search the equivalent drug-like compounds, which also possess specific pharmacokinetic and toxicological properties that allow them to be developed as drugs. The present research work includes the studies of developing new anticancer heterocycles by using molecular modeling techniques. The heterocycles synthesized through such methodology are much effective as various physicochemical parameters have been already studied and the structure has been optimized for its best fit in the receptor. Hence, on the basis of the literature survey and considering the need to develop newer anticancer agents, new phenazinamine derivatives were designed by subjecting the nucleus to molecular modeling, viz., GQSAR analysis and docking studies. Simultaneously, these designed derivatives were subjected to in silico prediction of biological activity through PASS studies and then in silico toxicity risk assessment studies. In PASS studies, it was found that all the derivatives exhibited a good spectrum of biological activities confirming its anticancer potential. The toxicity risk assessment studies revealed that all the derivatives obey Lipinski’s rule. Amongst these series, compounds 4c, 5b and 6c were found to possess logP and drug-likeness values comparable with the standard Imatinib (used for anticancer activity studies) and also with the standard drug methotrexate (used for antimitotic activity studies). One of the most notable mutations is the threonine to isoleucine mutation at codon 315 (T315I), which is known to be resistant to all currently available TKI. Enzyme assay planned for confirmation of target selective activity.

Keywords: drug design, tyrosine kinases, anticancer, Phenazinamine

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Authors: Shweta Sinha, Mukesh Doble, Manju S. L.

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Pyrazole scaffold is an important group of compound in heterocyclic chemistry and is found to possess numerous uses in chemistry. Pyrazole derivatives are also known to possess important biological activities including antitumor, antimicrobial, antiviral, antifungal, anticancer and anti-inflammatory. Inflammation is associated with pain, allergy and asthma. Leukotrienes are mediators of various inflammatory and allergic disorders. 5-Lipoxygenase (5-LOX) is an important enzyme involved in the biosynthesis of leukotrienes and metabolism of arachidonic acid (AA) and thus targeted for anti-inflammation. In vitro inhibitory activity of pyrazol-3-yl thiazole 4-carboxylic acid derivatives is tested against enzyme 5-LOX. Most of these compounds exhibit good inhibitory activity against this enzyme. Binding mode study of these compounds is determined by computational tool. Further experiments are being done to understand the mechanism of action of these compounds in inhibiting this enzyme. To conclude, these compounds appear to be a promising target in drug design against 5-LOX.

Keywords: inflammation, inhibition, 5-lipoxygenase, pyrazole

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Authors: Serge Provost, Yishan Zang

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Copulas are currently utilized in finance, reliability theory, machine learning, signal processing, geodesy, hydrology and biostatistics, among several other fields of scientific investigation. It follows from Sklar's theorem that the joint distribution function of a multidimensional random vector can be expressed in terms of its associated copula and marginals. Since marginal distributions can easily be determined by making use of a variety of techniques, we address the problem of securing the distribution of the copula. This will be done by using several approaches. For example, we will obtain bivariate least-squares approximations of the empirical copulas, modify the kernel density estimation technique and propose a criterion for selecting appropriate bandwidths, differentiate linearized empirical copulas, secure Bernstein polynomial approximations of suitable degrees, and apply a corollary to Sklar's result. Illustrative examples involving actual observations will be presented. The proposed methodologies will as well be applied to a sample generated from a known copula distribution in order to validate their effectiveness.

Keywords: copulas, Bernstein polynomial approximation, least-squares polynomial approximation, kernel density estimation, density approximation

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Authors: Golnar Hasheminasab, Mehrdad Faizi, Mona Khoramjouy

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Introduction: Benzodiazepines (BZDs) have pharmacological effects, including anxiolytic, sedative-hypnotic, anticonvulsant, and muscle relaxant properties. However, they have adverse effects such as interaction with alcohol, ataxia, impaired learning, and psychological and physical dependence. According to the structure of zolpidem and on the basis of the structure-activity relationship of BZD receptor ligands, six novel derivatives of 2-fluorobenzyloxy 4,6- diphenylpyramidin-2-ol have been synthesized. We studied the hypnotic, sedative, and anticonvulsant effects of the novel compounds. Method: In this study, we used male mice (18 to 25 g). All the substances were injected intraperitoneally. The hypnotic effect of the compounds was examined by pentobarbital induced sleeping test. The locomotor activities and sedative effects of the novel compounds were evaluated by open field and loss of righting reflex test, respectively. The anticonvulsant effects of the novel compounds were assessed by PTZ and MES tests. Results: In the pentobarbital induced sleeping and open field tests, compound 4-(2-((2-fluorobenzyl)oxy)phenyl)-6-(p-tolyl) pyrimidine-2-ol with ED50=14.20 mg/kg and ED50=47.88 mg/kg, respectively, was the most effective compound. None of the novel compounds showed a significant anticonvulsant effect in the PTZ test. In MES test, compound 4-(2-((2-fluorobenzyl)oxy)phenyl)-6-(p-tolyl)pyrimidine-2-ol with ED50=12.92 mg/kg was the most effective compound. Flumazenil blocked the sedation and hypnosis of all the compounds. Conclusion: All of the novel derivatives showed significant sedative-hypnotic activities and caused the reduction of locomotor activities. The results show that the methyl lipophilic substitutes on the phenyl ring of 4,6-diphenylpyramidin-2-ol derivatives can increase the sedative and hypnotic effects of the derivatives. Flumazenil antagonized the sedative, and the hypnotic effects of the compounds indicate that BZD receptors are involved in the effects.

Keywords: BZD, sedative, hyptonic, anticonvulsant, zolpidem, MES, PTZ, benzodiazepine, locomotor activities, pentobarbital induced sleeping tests

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Authors: Raied, Badr Al-Fulaiti, E. I. El-Shafey

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Cyclodextrin (CD) derivatives (αCD, βCD, ϒCD and hp-βCD) were successfully immobilized on silica gel surface via epichlorohydrin as a cross linker. The ratio of silica to CD was optimized in preliminary experiments based on best performance of iodine adsorption capacity. Selected adsorbents with ratios of silica to CD derivatives, in this study, include Si-αCD (3:2), Si-βCD (4:1), Si-ϒCD (4:1) and Si-hp-βCD (4:1). The adsorption of iodine (I2/KI) solution was investigated in terms of initial pH, contact time, iodine concentration and temperature. No significant variations was noticed for iodine adsorption at different pH values, thus, initial pH 6 was selected for further studies. Equilibrium adsorption was reached faster on Si-hp-βCD than other adsorbents with kinetic adsorption data fitting well pseudo second order model. Activation energy (Ea) was found to be in the range of 12.7 - 23.4 kJ/mol. Equilibrium adsorption data were found to fit well the Langmuir adsorption model with lower uptake as temperature rises. Iodine uptake follows the order: Si-hp-βCD (714 mg/g) >Si-αCD (625 mg/g) >Si-βCD (555.6 mg/g)> Si-ϒCD (435 mg/g). Thermodynamic study showed that iodine adsorption is exothermic and spontaneous. Adsorbents reuse exhibited excellent performance for iodine adsorption with a decrease in iodine uptake of ~ 2- 4 % in the third adsorption cycle.

Keywords: adsorption, iodine, silica, cyclodextrin, functionalization, epichlorohydrin

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Authors: Marwane Ben Hcine, Ridha Bouallegue

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The aim of this work is to provide an original analytical framework for downlink effective SINR evaluation in LTE networks. The classical single carrier SINR performance evaluation is extended to multi-carrier systems operating over frequency selective channels. Extension is achieved by expressing the link outage probability in terms of the statistics of the effective SINR. For effective SINR computation, the exponential effective SINR mapping (EESM) method is used on this work. Closed-form expression for the link outage probability is achieved assuming a log skew normal approximation for single carrier case. Then we rely on the lognormal approximation to express the exponential effective SINR distribution as a function of the mean and standard deviation of the SINR of a generic subcarrier. Achieved formulas is easily computable and can be obtained for a user equipment (UE) located at any distance from its serving eNodeB. Simulations show that the proposed framework provides results with accuracy within 0.5 dB.

Keywords: LTE, OFDMA, effective SINR, log skew normal approximation

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Authors: M. Khalfa, H. Khachai, F. Chiker, K. Bougherara, R. Khenata, G. Murtaza, M. Harmel

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A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K.

Keywords: full Heusler, FP-LAPW, electronic properties, thermal properties

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Authors: Georgia M. Michailidou, Nina-Maria S. Ainali, Eleftheria C. Xanthopoulou, Dimitrios N. Bikiaris

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Polysaccharides are polymeric materials derived from nature. They are extensively used in pharmaceutical technology due to their low cost, their ready availability and their low toxicity. Chitosan is the product derived from the deacetylation of chitin usually obtained from arthropods. It is a linear polysaccharide which is composed of repeated units of N-deacetylated amino groups and some N-acetylated groups residues. Due to its excellent biological properties, it is an attractive natural polymer. It is biocompatible with low toxicity and complete biodegradability. Although it has excellent properties, the chemical modification of its structure results in new derivatives with ameliorated and more improved properties compared to the initial polymer. This is the exact purpose of the present study in which chitosan was modified with three different monomers, namely trans-aconitic acid, succinic anhydride and 2-hydroxyethyl acrylate. In chitosan’s modification with trans aconitic acid, EDC was utilized as an activator of the carboxylic groups of the monomer, and then a coupling reaction with the amino groups took place. Succinic anhydride reacted with chitosan through a ring opening reaction while 2-hydroxyethyl acrylate reacted through the addition of chitosan’s amino group to the double bond of the monomer. Through FTIR and NMR measurements the success of each reaction was confirmed, and the new structures of the derivatives were verified. X-ray diffraction was utilized in order to examine the effect of the modifications in chitosan’s crystallinity. Finally, swelling tests were conducted in order to assess the improved ability of the new polymeric materials to absorb water. Our results support the successful modification of chitosan’s macromolecular chains in all three reactions. Furthermore, the new derivatives appear to be amorphous concerning their crystallinity and have great ability in absorbing water.

Keywords: chitosan, derivatives, modification, polysaccharide

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Authors: Rakhshan Hakimelahi

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In recent years, zinc oxid nano tubes have attracted much attention. The direct use of zinc oxid nano tubes modified by SiO2 as recoverable catalysts for organic reactions is very rare. The catalysts were characterized by XRD. The average particle size of ZnO catalysts is 57 nm and there are high density defects on nano tubes surfaces. A simple and efficient method for the quinazolin derivatives synthesis from the condensation isatoic anhydride and an aromatic aldehyde with ammonium acetate in the presence of a catalytic amount zinc oxid nano tubes modified by SiO2 is described. The reason proposed for higher catalytic activity of zinc oxid nano tubes modified by SiO2 is a combination effect of the small particle size and high-density surface defects. The practical and simple method led to excellent yields of the 2,3-Di hydro quinazolin-4(1H)-one derivatives under mild conditions and within short times.

Keywords: 2, 3-Dihydroquinazolin-4(1H)-one derivatives, reusable catalyst, SiO2, zinc oxid nanotubes

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Authors: Yi-Hsien Wang, Fu-Ju Yang, Hwa-Rong Shen, Rui-Lin Tseng

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The business is notably related to the market risk according to the increase of liberalization of financial markets. Hence, the company usually utilized high financial leverage of derivatives to hedge the risk. When the company choose different hedging instruments to face a variety of exchange rate risk, we employ the Multinomial Logistic-AHP to analyze the impact of various derivatives. Hence, the research summarized the literature on relevant factors affecting managers selected exchange rate hedging instruments, using Multinomial Logistic Model and and further integrate AHP. Using Experts’ Questionnaires can test multi-level selection and hedging effect of different hedging instruments in order to calculate the hedging instruments and the multi-level factors of weights to understand the gap between the empirical results and practical operation. Finally, the Multinomial Logistic-AHP Model will sort the weights to analyze. The research findings can be a basis reference for investors in decision-making.

Keywords: exchange rate risk, derivatives, hedge, multinomial logistic-AHP

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Authors: Takuro Kida, Yuichi Kida

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In this paper, it is shown a base of the new trend of algorithm mathematically that treats a historical reason of continuous discrimination in the world as well as its solution by introducing new concepts of parallel world that includes an invisible set of errors as its companion. With respect to a matrix operator-filter bank that the matrix operator-analysis-filter bank H and the matrix operator-sampling-filter bank S are given, firstly, we introduce the detail algorithm to derive the optimum matrix operator-synthesis-filter bank Z that minimizes all the worst-case measures of the matrix operator-error-signals E(ω) = F(ω) − Y(ω) between the matrix operator-input-signals F(ω) and the matrix operator-output-signals Y(ω) of the matrix operator-filter bank at the same time. Further, feedback is introduced to the above approximation theory, and it is indicated that introducing conversations with feedback do not superior automatically to the accumulation of existing knowledge of signal prediction. Secondly, the concept of category in the field of mathematics is applied to the above optimum signal approximation and is indicated that the category-based approximation theory is applied to the set-theoretic consideration of the recognition of humans. Based on this discussion, it is shown naturally why the narrow perception that tends to create isolation shows an apparent advantage in the short term and, often, why such narrow thinking becomes intimate with discriminatory action in a human group. Throughout these considerations, it is presented that, in order to abolish easy and intimate discriminatory behavior, it is important to create a parallel world of conception where we share the set of invisible error signals, including the words and the consciousness of both worlds.

Keywords: matrix filterbank, optimum signal approximation, category theory, simultaneous minimization

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Authors: H. Baltache, M. El Amine. Monir, R. Khenata, D. Rached, T. Seddik

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The first principles calculations based on the density functional theory (DFT) by using the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) in order to investigate the structural and electronic properties of Cd1-xVxS alloy at x = 0.25 in zincblende structure. For the structural properties, we have calculated the equilibrium lattice parameters, such as lattice constant, bulk modulus and first pressure derivatives of the bulk modulus. From the electronic structure, we obtain that Cd0.75V0.25S alloy is nearly half-metallic. The analysis of the density of states (DOS) curves allow to evaluate the spin-exchange splitting energies Δx(d) and Δx(pd) that are generated by V-3d states, where the effective potential for spin-down case is attractive than for spin-up case. Calculations of the exchange constants N0α (valence band) and N0β (conduction band) are served to describe the magnetic behavior of the compounds.

Keywords: first-principles calculations, structural properties, electronic properties

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Authors: Hassan Al Salman

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We consider a nonlinear parabolic cross diffusion model arising in applied mathematics. A fully practical piecewise linear finite element approximation of the model is studied. By using entropy-type inequalities and compactness arguments, existence of a global weak solution is proved. Providing further regularity of the solution of the model, some uniqueness results and error estimates are established. Finally, some numerical experiments are performed.

Keywords: cross diffusion model, entropy-type inequality, finite element approximation, numerical analysis

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Authors: Ratna Sen

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As due to very high temperature of Plasma it is very difficult to confine it for sufficient time so that nuclear fusion reactions to take place, As we know Plasma escapes faster than the binary collision rates. We studied the ball analogy and the ‘energy principle’ and calculated the total potential energy for the whole Plasma. If δ ⃗w is negative, that is decrease in potential energy then the plasma will be unstable. We also discussed different approaches of stability analysis such as Nyquist Method, MHD approximation and Vlasov approach of plasma stability. So that by using magnetic field configurations we can able to create a stable Plasma in Tokamak for generating energy for future generations.

Keywords: jello, magnetic field configuration, MHD approximation, energy principle

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Authors: Alicia C. Sanchez

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This paper investigates the implementation of RAFU functions (radical functions) in robotics and automation. Specifically, the main goal is to show how these functions may be useful in lane-keeping control and the lateral control of autonomous machines, vehicles, robots or the like. From the knowledge of several points of a certain route, the RAFU functions are used to achieve the lateral control purpose and maintain the lane-keeping errors within the fixed limits. The stability that these functions provide, their ease of approaching any continuous trajectory and the control of the possible error made on the approximation may be useful in practice.

Keywords: automatic navigation control, lateral control, lane-keeping control, RAFU approximation

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Authors: Lu-Yin Lin

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The morphology of electroactive material is highly related to energy storage ability. Structure-directing agent (SDA) can design electroactive materials with favorable surface properties. Zeolitic imidazolate framework 67 (ZIF67) is one of the potential electroactive materials for energy storage devices. The SDA concept is less applied to designing ZIF67 derivatives in previous studies. An in-situ technique with ammonium fluoride (NH₄F) as SDA is proposed to produce a ZIF67 derivative with highly improved energy storage ability. Attracted by the effective in-situ technique, the NH₄F, ammonium bifluoride (NH₄HF₂), and ammonium tetrafluoroborate (NH₄BF₄) are first used as SDA to synthesize ZIF67 derivatives in one-step solution process as electroactive material of energy storage devices. The mechanisms of forming ZIF67 derivatives synthesized with different SDAs are discussed to explain the SDA effects on physical and electrochemical properties. The largest specific capacitance (CF) of 1527.0 Fg-¹ and the capacity of 296.9 mAhg-¹ are obtained for the ZIF67 derivative prepared using NH₄BF₄ as SDA. The energy storage device composed of the optimal ZIF67 derivative and carbon electrodes presents a maximum energy density of 15.1 Whkg-¹ at the power density of 857 Wkg-¹. The CF retention of 90% and Coulombic efficiency larger than 98% are also obtained after 5000 cycles.

Keywords: ammonium bifluoride, ammonium tetrafluoroborate, energy storage device, one-step solution process, structure-directing agent, zeolitic imidazolate framework 67

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Authors: Senem Avaz, Alpay Taralp

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Chitosan has been an attractive biopolymer for decades, but its processibility is lowered by its poor solubility, especially in physiological pH values. Freeze concentrated reactions of Chitosan with several organic acids including acrylic, citraconic, itaconic, and maleic acid revealed improved solubility and morphological properties. Solubility traits were assessed with a modified ninhydrin test. Chitosan derivatives were characterized by ATR-FTIR and morphological characteristics were determined by SEM. This study is a unique approach to chemically modify Chitosan to enhance water solubility.

Keywords: chitosan, freeze concentration, frozen reactions, ninhydrin test, water soluble chitosan

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Authors: Kamta P. Namdeo

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Novel thiazolidino-(3,2-b)-1, 2,4-triazole-5(6H)-one derivatives were synthesized, and anticancer activity was studied on human breast cancer cell line MFC7. It showed a significant decrease in cell viability with reference to the standard. The findings suggest that nitro-substituted compound showed best anticancer activity and activity was due to the triazole and thiazolidinone hetero nucleus present in the structure.

Keywords: anti-cancer, adriamycine, thiazolidinone, 1, 2, 4-triazole, thiazolidino-triazolone

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Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

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The stereoisomers (E)-2,2-dimethyl-4-(4-subsitutedstyryl)-2,3-dihydro-1H-[1,5]-benzodiazepine 3(a-d) were synthesized via the condensation reaction of 2,2,3 4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine (BZD) 1 with the benzaldehyde derivatives 2(a-d) in polar protic solvent as ethanol. The chemical structure of the prepared products was confirmed by NMR (¹H and ¹³C), HRMS, and X-ray analysis of the crystal structure 3d. The condensation reaction was examined using DFT calculations at the theoretical level of B3LYP/6-311G(d,p). Frontier molecular orbital analysis shows that the most favorable interaction is between the HOMO of BZD 1 and the LUMO of 2(a-d). On the other hand, the calculation of the global reactivity indices (softness, hardness, and chemical potential) confirmed that benzodiazepine BDZ 1 act as a nucleophile, whereas the aldehyde derivatives 2(a-d) play the role of electrophile. Furthermore, we identified each reagent's reactive sites by the measurement of the reactivity indices to explain the experimentally observed regioselectivity, using Fukui local reactivity descriptors. A one-step mechanism reaction and order 2 water elimination were investigated. We also looked at how the electron-withdrawing groups (EWG) of various aldehydes affected the reaction's mechanism and the stability of products 3(a-d).

Keywords: benzodiazepine, DFT calculations, crystal structure, regioselective, condensation Reaction

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Authors: Nor Zila Abd Hamid, Mohd Salmi M. Noorani

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This study is focused on the development of prediction models of the Ozone concentration time series. Prediction model is built based on chaotic approach. Firstly, the chaotic nature of the time series is detected by means of phase space plot and the Cao method. Then, the prediction model is built and the local linear approximation method is used for the forecasting purposes. Traditional prediction of autoregressive linear model is also built. Moreover, an improvement in local linear approximation method is also performed. Prediction models are applied to the hourly ozone time series observed at the benchmark station in Malaysia. Comparison of all models through the calculation of mean absolute error, root mean squared error and correlation coefficient shows that the one with improved prediction method is the best. Thus, chaotic approach is a good approach to be used to develop a prediction model for the Ozone concentration time series.

Keywords: chaotic approach, phase space, Cao method, local linear approximation method

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Authors: E. Arcos, E. Bautista, F. Méndez

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In this work, a scaling analysis of the liquefaction phenomena is presented. The characteristic scales are obtained by balancing term by term of the well-known partial dynamics governing equations, (U − P). From the above, the order of magnitude of the horizontal displacement is very smaller compared with the vertical displacement and therefore the governing equation is only a function of the dependent vertical variables. The U − P approximation is reduced and presented in its dimensionless version. This scaling analysis can be used to obtain analytical solutions of the liquefaction phenomena under the action of the water waves.

Keywords: approximation U-P, porous seabed, scaling analysis, water waves

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Authors: Young Min Kim, Deokyeong Choe, Chul Soo Shin

Abstract:

Monascus pigments, commonly used as a natural colorant in Asia, have many biological activities, such as cholesterol level control, anti-obesity, anti-cancer, and anti-oxidant, that have recently been elucidated. Especially, amino acid derivatives of Monascus pigments are receiving much attention because they have higher biological activities than original Monascus pigments. Previously, there have been two ways to produce amino acid derivatives: one-step production and two-step production. However, the one-step production has low purity, and the two-step production—precursor(orange pigments) fermentation and derivatives synthesis—has low productivity and growth rate during its precursor fermentation step. In this study, it was verified that pH is a key factor that affects the stability of orange pigments and the growth rate of Monascus. With an optimal pH profile obtained by pH-stat fermentation, we designed a process of precursor(orange pigments) fermentation that is a pH-controlled fed-batch fermentation. The final concentration of orange pigments in this process increased to 5.5g/L which is about 30% higher than the concentration produced from the previously used precursor fermentation step.

Keywords: cultivation process, fed-batch fermentation, monascus pigments, pH stability

Procedia PDF Downloads 297

Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye

Abstract:

The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.

Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives

Procedia PDF Downloads 191