Search results for: proportional integral derivatives (PID)

Authors: Jillian M. Hagel, Joseph E. Tucker, Peter J. Facchini

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With the aim of establishing a holistic approach for the treatment of central nervous system (CNS) disorders, we are pursuing a drug development program rapidly progressing through discovery and characterization phases. The drug candidates identified in this program are referred to as neuroplastogens owing to their ability to mediate neuroplasticity, which can be beneficial to patients suffering from anxiety, depression, or posttraumatic stress disorder. These and other related neuropsychiatric conditions are associated with the onset of neuronal atrophy, which is defined as a reduction in the number and/or productivity of neurons. The stimulation of neuroplasticity results in an increase in the connectivity between neurons and promotes the restoration of healthy brain function. We have synthesized a substantial catalogue of proprietary indolethylamine derivatives based on the general structures of serotonin (5-hydroxytryptamine) and psychedelic molecules such as N,N-dimethyltryptamine (DMT) and psilocin (4-hydroxy-DMT) that function as neuroplastogens. A primary objective in our screening protocol is the identification of derivatives associated with a significant reduction in hallucination, which will allow administration of the drug at a dose that induces neuroplasticity and triggers other efficacious outcomes in the treatment of targeted CNS disorders but which does not cause a psychedelic response in the patient. Both neuroplasticity and hallucination are associated with engagement of the 5HT2A receptor, requiring drug candidates differentially coupled to these two outcomes at a molecular level. We use novel and proprietary artificial intelligence algorithms to predict the mode of binding to the 5HT2A receptor, which has been shown to correlate with the hallucinogenic response. Hallucination is tested using the mouse head-twitch response model, whereas mouse marble-burying and sucrose preference assays are used to evaluate anxiolytic and anti-depressive potential. Neuroplasticity is assays using dendritic outgrowth assays and cell-based ELISA analysis. Pharmacokinetics and additional receptor-binding analyses also contribute the selection of lead candidates. A summary of the program is presented.

Keywords: neuroplastogen, non-hallucinogenic, drug development, anxiety, depression, PTSD, indolethylamine derivatives, psychedelic-inspired, 5-HT2A receptor, computational chemistry, head-twitch response behavioural model, neurite outgrowth assay

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Authors: Sara Torabi, Sadegh Khazalpour, Mahdi Jamshidi

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Nitro aromatic compounds are valuable materials because of their applications in the preparation of chemical intermediates for the synthesis of dyes, plastics, perfumes, energetic materials, and pharmaceuticals. Chemical and electrochemical procedures are reported for nitration of aromatic compounds. Flavonoid derivatives are present in many vegetables and fruits and are constituent of many common pharmaceuticals and dietary supplements. Electrochemistry provides very versatile means for the electrosynthesis, mechanistic and kinetic studies. To the best of our knowledge, and despite the importance of these compounds in numerous scientific fields, there are no reports on the electrochemical nitration of Quercetin derivatives. Herein, we describe a green electrochemical synthesis of a nitro compound. In this work, electrochemical oxidation of Quercetin has been studied in the presence of nitrite ion as a nucleophile in acetate buffer solution (c = 0.2 M, pH = 6.0), by means of cyclic voltammetry and controlled-potential coulometry. The results indicate the participation of produced o-benzoquinones in Michael reaction with nitrite ion (in the divided cell) to form the corresponding nitro diol (EC mechanism). The purity of product and characterization was done using ¹H NMR, ¹³C NMR, FTIR spectroscopic techniques. The presented strategies use a water/ethanol mixture as solvent. Ethanol as cosolvent was also used in the previous studies because of its low cost, safety, easy availability, recyclability, bioproductability, and biodegradability. These strategies represent a one-pot and facile process for the synthesis of nitro compound in high yield and purity under green conditions.

Keywords: electrochemical synthesis, green chemistry, cyclic voltammetry, molecular docking

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Authors: Deepika Saini, Sandeep Jain, Ajay Kumar

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The quinoline scaffold is one of the most widely studied in the discovery of derivatives with various heterocyclic moieties due to its potential antimalarial activities. In the present study, a chalcone series of quinoline derivatives clubbed with pyrazole were synthesized to evaluate their antimalarial property by in vitro schizont maturation inhibition assay against both chloroquine sensitive, 3D7 and chloroquine resistant, RKL9 strain of Plasmodium falciparum. Further, top five compounds were studied for in vivo preclinical study for antimalarial potential against P. berghei in Swiss albino mice. To understand the mechanism of synthesized analogues, they were screened computationally by molecular docking techniques. Compounds were docked into the active site of a protein receptor, Plasmodium falciparum Cysteine Protease Falcipain-2. The compounds were successfully synthesized, and structural confirmation was performed by FTIR, 1H-NMR, mass spectrometry and elemental analysis. In vitro study suggested that the compounds 5b, 5g, 5l, 5s and 5u possessed best antimalarial activity and further tested for in vivo screening. Compound 5u (CH₃ on both rings) with EC₅₀ 0.313 & 0.801 µg/ml against CQ-S & CQ-R strains of P. falciparum respectively and 78.01% suppression of parasitemia. The molecular docking studies of the compounds helped in understanding the mechanism of action against falcipain-2. The present study reveals the binding signatures of the synthesized ligands within the active site of the protein, and it explains the results from in vitro study in their EC₅₀ values and percentage parasitemia.

Keywords: antimalarial activity, chalcone, docking, quinoline

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Authors: Hanan M. Hassan, Laila Abouzeid, Lamya H. Al-Wahaibi, George S. G. Shehatou, Ali A. El-Emam

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Cancer is a major public health problem and the second leading cause of death worldwide. In 2020, cancer diagnosis and treatment have been negatively affected by the coronavirus 2019 (COVID-19) pandemic. During the quarantine, because of the limited access to healthcare and avoiding exposure to COVID-19 as a contagious disease; patients of cancer suffered deferments in follow-up and treatment regimens leading to substantial worsening of disease, death, and increased healthcare costs. Thus, this study is designed to investigate the molecular mechanisms by which adamantne derivatives attenuate hepatocllular carcinoma experimentally and theoretically. There is a close association between increased resistance to anticancer drugs and defective apoptosis that considered a causative factor for oncogenesis. Cancer cells use different molecular pathways to inhibit apoptosis, BAX and Bcl-2 proteins have essential roles in the progression or inhibition of intrinsic apoptotic pathways triggered by mitochondrial dysfunction. Therefore, their balance ratio can promote the cellular apoptotic fate. In this study, the in vitro cytotoxic effects of seven synthetic adamantyl isothiorea derivatives were evaluated against five human tumor cell lines by MTT assay. Compounds 5 and 6 showed the best results, mostly against hepatocellular carcinoma (HCC). Hence, in vivo studies were performed in male Sprague-Dawley (SD) rats in which experimental hepatocellular carcinoma was induced with thioacetamide (TAA) (200 mg/kg, i.p., twice weekly) for 16 weeks. The most promising compounds, 5 and 6, were administered to treat liver cancer rats at a dose of 10 mg/kg/day for an additional two weeks, and the effects were compared with doxorubicin (DR), the anticancer drug. Hepatocellular carcinoma was evidenced by a dramatic increase in liver indices, oxidative stress markers, and immunohistochemical studies that were accompanied by a plethora of inflammatory mediators and alterations in the apoptotic cascade. Our results showed that treatment with adamantane derivatives 5 and 6 significantly suppressed fibrosis, inflammation, and other histopathological insults resulting in the diminished formation of hepatocyte tumorigenesis. Moreover, administration of the tested compounds resulted in amelioration of EGFR protein expression, upregulation of BAX, and lessening down of Bcl-2 levels that prove their role as apoptosis inducers. Also, the docking simulations performed for adamantane showed good fit and binding to the EGFR protein through hydrogen bond formation with conservative amino acids, which gives a shred of strong evidence for its hepatoprotective effect. In most analyses, the effects of compound 6 were more comparable to DR than compound 5. Our findings suggest that adamantane derivatives 5 and 6 are shown to have cytotoxic activity against HCC in vitro and in vivo, by more than one mechanism, possibly by inhibiting the TLR4-MyD88-NF-κB pathway and targeting EGFR signaling.

Keywords: adamantane, EGFR, HCC, apoptosis

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Authors: Daniel Mokatsanyane, Johnny Jansen Van Rensburg

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The integral role oil-crushing companies play in sunflower oil production is often overlooked to offer high-quality oil to refineries and end consumers. Sunflower oil crushing companies in South Africa are exposed to price fluctuations resulting from the local and international markets. Hedging instruments enable these companies to hedge themselves against unexpected prices spikes and to ensure sustained profitability. A crushing company is a necessary middleman, and as such, these companies have exposure to the purchasing and selling sides of sunflower. Sunflower oil crushing companies purchase sunflower seeds from farmers or agricultural companies that provide storage facilities. The purchasing price is determined by the supply and demand of sunflower seed, both national and international. When the price of sunflower seeds in South Africa is high but still below import parity, then the crush margins realised by these companies are reduced or even negative at times. There are three main products made by sunflower oil crushing companies, oil, meal, and shells. Profits are realised from selling three products, namely, sunflower oil, meal and shells. However, when selling sunflower oil to refineries, sunflower oil crushing companies needs to hedge themselves against a reduction in vegetable oil prices. Hedging oil prices is often done via futures and is subject to specific volume commitments before a hedge position can be taken in. Furthermore, South African oil-crushing companies hedge sunflower oil with international, Over-the-counter contracts as South Africa is a price taker of sunflower oil and not a price maker. As such, South Africa provides a fraction of the world’s sunflower oil supply and, therefore, has minimal influence on price changes. The advantage of hedging using futures ensures that the sunflower crushing company will know the profits they will realise, but the downside is that they can no longer benefit from a price increase. Alternative hedging instruments like options might pose a solution to the opportunity cost does not go missing and that profit margins are locked in at the best possible prices for the oil crushing company. This paper aims to investigate the possibility of employing options alongside futures to simulate different scenarios to determine if options can bridge the opportunity cost gap.

Keywords: derivatives, hedging, price risk, sunflower, sunflower oil, South Africa

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Anamarija Mandic, Katarina Penov Gasi, Marija Sakac, Aleksandar Okljesa, Andrea Nikolic

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The present paper deals with chromatographic lipophilicity prediction of newly synthesized steroid derivatives. The prediction was achieved using in silico generated molecular descriptors and quantitative structure-retention relationship (QSRR) methodology with the artificial neural networks (ANN) approach. Chromatographic lipophilicity of the investigated compounds was expressed as retention factor value logk. For QSRR modeling, a feedforward back-propagation ANN with gradient descent learning algorithm was applied. Using the novel sum of ranking differences (SRD) method generated ANN models were ranked. The aim was to distinguish the most consistent QSRR model that can be found, and similarity or dissimilarity between the models that could be noticed. In this study, SRD was performed with average values of retention factor value logk as reference values. An excellent correlation between experimentally observed retention factor value logk and values predicted by the ANN was obtained with a correlation coefficient higher than 0.9890. Statistical results show that the established ANN models can be applied for required purpose. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation in Science and Technology).

Keywords: artificial neural networks, liquid chromatography, molecular descriptors, steroids, sum of ranking differences

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Authors: Houria Rezala, Jose Luis Valverde, Amaya Romero, Alessandra Molinari, Andrea Maldotti

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A pillared montmorillonite containing iron doped titania (Fe/Ti-PILC) has been prepared from a natural clay. This material has been characterized by X-ray diffraction, nitrogen adsorption, temperature programmed desorption of ammonia, inductively coupled plasma atomic emission spectroscopy, atomic absorption, and diffuse reflectance UV-VIS spectroscopy. The layer structure of Fe/Ti-PILC resulted to be ordered with an insertion of pillars, which caused a slight increase in the basal spacing of the clay. Its specific surface area was about three times larger than that of the parent Na-montmorillonite due principally to the creation of a remarkable microporous network. The doped material was a robust photocatalyst able to oxidize liquid alkyl aromatics to the corresponding carbonylic derivatives, using O2 as the oxidizing species, at mild pressure and temperature conditions. Accumulation of valuable carbonylic derivatives was possible since their over-oxidation to carbon dioxide was negligible. Fe/Ti-PILC was able to discriminate between toluene and cyclohexane in favor of the aromatic compound with an efficiency that is about three times higher than that of titanium pillared clays (Ti-PILC). It is likely that the addition of iron favored the formation of new acid sites able to interact with the aromatic substrate. Iron doping caused a significant TiO2 visible light-induced activity (wavelength > 400 nm) with only minor negative effects on its performance under UV-light irradiation (wavelength > 290 nm).

Keywords: alkyl aromatics oxidation, heterogeneous photocatalysis, iron doping, pillared clays

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Authors: Cheng Zhang, James Marco, Walid Allafi, Truong Q. Dinh, W. D. Widanage

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Equivalent circuit models (ECMs) are widely used in battery management systems in electric vehicles and other battery energy storage systems. The battery dynamics and the model parameters vary under different working conditions, such as different temperature and state of charge (SOC) levels, and therefore online parameter identification can improve the modelling accuracy. This paper presents a way of online ECM parameter identification using a continuous time (CT) estimation method. The CT estimation method has several advantages over discrete time (DT) estimation methods for ECM parameter identification due to the widely separated battery dynamic modes and fast sampling. The presented method can be used for online SOC estimation. Test data are collected using a lithium ion cell, and the experimental results show that the presented CT method achieves better modelling accuracy compared with the conventional DT recursive least square method. The effectiveness of the presented method for online SOC estimation is also verified on test data.

Keywords: electric circuit model, continuous time domain estimation, linear integral filter method, parameter and SOC estimation, recursive least square

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Authors: Ahmed M. Gamal, Adel M. Belal, S. A. Elsoud

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This article aims to study the effect of reinforcement inclusions (geogrids) on the sand dunes bearing capacity under strip footings. In this research experimental physical model was carried out to study the effect of the first geogrid reinforcement depth (u/B), the spacing between the reinforcement (h/B) and its extension relative to the footing length (L/B) on the mobilized bearing capacity. This paper presents the numerical modeling using the commercial finite element package (PLAXIS version 8.2) to simulate the laboratory physical model, studying the same parameters previously handled in the experimental work (u/B, L/B & h/B) for the purpose of validation. In this study the soil, the geogrid, the interface element and the boundary condition are discussed with a set of finite element results and the validation. Then the validated FEM used for studying real material and dimensions of strip foundation. Based on the experimental and numerical investigation results, a significant increase in the bearing capacity of footings has occurred due to an appropriate location of the inclusions in sand. The optimum embedment depth of the first reinforcement layer (u/B) is equal to 0.25. The optimum spacing between each successive reinforcement layer (h/B) is equal to 0.75 B. The optimum Length of the reinforcement layer (L/B) is equal to 7.5 B. The optimum number of reinforcement is equal to 4 layers. The study showed a directly proportional relation between the number of reinforcement layer and the Bearing Capacity Ratio BCR, and an inversely proportional relation between the footing width and the BCR.

Keywords: reinforced soil, geogrid, sand dunes, bearing capacity

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Authors: Meng-Huan Wu, Wei-Er Wang, Tsu-Nai Wang, Wei-Jian Hsu, Vincent Chin-Hung Chen

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Objective: Studies have reported a strong link between asthma and bipolar disorder. We conducted a 17-year community-based large cohort study to examine the relationship between asthma, early smoking initiation, and bipolar disorder during adolescence and early adulthood. Methods: A total of 162,766 participants aged 11–16 years were categorized into asthma and non-asthma groups at baseline and compared within the observation period. Covariates during late childhood or adolescence included parental education, cigarette smoking by family members of participants, and participant’s gender, age, alcohol consumption, smoking, and exercise habits. Data for urbanicity, prednisone use, allergic comorbidity, and Charlson comorbidity index were acquired from the National Health Insurance Research Database. The Cox proportional-hazards model was used to evaluate the association between asthma and bipolar disorder. Results: Our findings revealed that asthma increased the risk of bipolar disorder after adjustment for key confounders in the Cox proportional hazard regression model (adjusted HR: 1.31, 95% CI: 1.12-1.53). Hospitalizations or visits to the emergency department for asthma exhibited a dose–response effect on bipolar disorder (adjusted HR: 1.59, 95% CI: 1.22-2.06). Patients with asthma with onset before 20 years of age who smoked during late childhood or adolescence had the greatest risk for bipolar disorder (adjusted HR: 3.10, 95% CI: 1.29-7.44). Conclusions: Patients newly diagnosed with asthma had a 1.3 times higher risk of developing bipolar disorder. Smoking during late childhood or adolescence increases the risk of developing bipolar disorder in patients with asthma.

Keywords: adolescence, asthma, smoking, bipolar disorder, early adulthood

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Authors: Nafiseh Noormohammadi, Ahmad Sobhani Najafabadi

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Hypericins (hypericin and pseudohypericin) are natural napthodianthrone derivatives produced by Hypericum perforatum (St. John’s Wort), which have many medicinal properties such as antitumor, antineoplastic, antiviral, and antidepressant activities. Production and accumulation of hypericin in the plant are influenced by both genetic and environmental conditions. Despite the existence of different high-throughput data on the plant, genetic dimensions of hypericin biosynthesis have not yet been completely understood. In this research, 21 high-quality RNA-seq data on different parts of the plant were integrated into metabolic data to reconstruct a coexpression network. Results showed that a cluster of 30 transcripts was correlated with total hypericin. The identified transcripts were divided into three main groups based on their functions, including hypericin biosynthesis genes, transporters, detoxification genes, and transcription factors (TFs). In the biosynthetic group, different isoforms of polyketide synthase (PKSs) and phenolic oxidative coupling proteins (POCPs) were identified. Phylogenetic analysis of protein sequences integrated into gene expression analysis showed that some of the POCPs seem to be very important in the biosynthetic pathway of hypericin. In the TFs group, six TFs were correlated with total hypericin. qPCR analysis of these six TFs confirmed that three of them were highly correlated. The identified genes in this research are a rich resource for further studies on the molecular breeding of H. perforatum in order to obtain varieties with high hypericin production.

Keywords: hypericin, St. John’s Wort, data mining, transcription factors, secondary metabolites

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Authors: Siddhant Sethi, Yasuharu Takashima, Shigetaka Nakamura, Kenzo Fujimoto

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Site-directed mutagenesis is a renowned technique to introduce specific mutations in the genome. To achieve site-directed mutagenesis, many chemical and enzymatic approaches have been reported in the past like disulphite induced genome editing, CRISPR-Cas9, TALEN etc. The chemical methods are invasive whereas the enzymatic approaches are time-consuming and expensive. Most of these techniques are unusable in the cellular application due to their toxicity and other limitations. Photo-chemical cytosine deamination, introduced in 2010, is one of the major technique for enzyme-free single-point mutation of cytosine to uracil in DNA and RNA, wherein, 3-cyanovinylcarbazole nucleoside (CNVK) containing oligodeoxyribonucleotide (ODN) having CNVK at -1 position to that of target cytosine is reversibly crosslinked to target DNA strand using 366 nm and then incubated at 90ºC to accommodate deamination. This technique is superior to enzymatic methods of site-directed mutagenesis but has a disadvantage that it requires the use of high temperature for the deamination step which restricts its applicability in the in vivo applications. This study has been focused on improving the technique by reducing the temperature required for deamination. Firstly, the photo-cross-linker, CNVK has been modified by replacing cyano group attached to vinyl group with methyl ester (OMeVK), amide (NH2VK), and carboxylic acid (OHVK) to observe the acceleration in the deamination of target cytosine cross-linked to vinylcarbazole derivative. Among the derivatives, OHVK has shown 2 times acceleration in deamination reaction as compared to CNVK, while the other two derivatives have shown deceleration towards deamination reaction. The trend of rate of deamination reaction follows the same order as that of hydrophilicity of the vinylcarbazole derivatives. OHVK being most hydrophilic has shown highest acceleration while OMeVK is least hydrophilic has proven to be least active for deamination. Secondly, in the related study, the counter-base of the target cytosine, guanine has been replaced by inosine, 2-aminopurine, nebularine, and 5-nitroindole having distinct hydrogen bonding patterns with target cytosine. Among the ODNs with these counter bases, ODN with inosine has shown 12 fold acceleration towards deamination of cytosine cross-linked to CNVK at physiological conditions as compared to guanosine. Whereas, when 2-aminopurine, nebularine, and 5-nitroindole were used, no deamination reaction took place. It can be concluded that inosine has potential to be used as the counter base of target cytosine for the CNVK mediated photo-cross-linking induced deamination of cytosine. The increase in rate of deamination reaction has been attributed to pattern and number of hydrogen bonding between the cytosine and counter base. One of the important factor is presence of hydrogen bond between exo-cyclic amino group of cytosine and the counter base. These results will be useful for development of more efficient technique for site-directed mutagenesis for C → U transformations in the DNA/RNA which might be used in the living system for treatment of various genetic disorders and genome engineering for making designer and non-native proteins.

Keywords: C to U transformation, DNA editing, genome engineering, ultra-fast photo-cross-linking

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Authors: Andrei Bejan, Luminita Marin, Dalila Belei

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Phenothiazine with electron-rich nitrogen and sulfur heteroatoms has a high electron-donating ability which promotes a good conjugation and therefore low band-gap with consequences upon charge carrier mobility improving and shifting of light emission in visible domain. Moreover, its non-planar butterfly conformation inhibits molecular aggregation and thus preserves quite well the fluorescence quantum yield in solid state compared to solution. Therefore phenothiazine and its derivatives are promising hole transport materials for use in organic electronic and optoelectronic devices as light emitting diodes, photovoltaic cells, integrated circuit sensors or driving circuits for large area display devices. The objective of this paper was to obtain a series of new phenothiazine derivatives by introduction of different electron withdrawing substituents as formyl, carboxyl and cyanoacryl units in order to create a push pull system which has potential to improve the electronic and optical properties. Bromine atom was used as electrono-donor moiety to extend furthermore the existing conjugation. The understudy compounds were structural characterized by FTIR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Besides, the single crystal X-ray diffraction brought information regarding the supramolecular architecture of the compounds. Photophysical properties were monitored by UV-vis and photoluminescence spectroscopy, while the electrochemical behavior was established by cyclic voltammetry. The absorption maxima of the studied compounds vary in a large range (322-455 nm), reflecting the different electronic delocalization degree, depending by the substituent nature. In a similar manner, the emission spectra reveal different color of emitted light, a red shift being evident for the groups with higher electron withdrawing ability. The emitted light is pure and saturated for the compounds containing strong withdrawing formyl or cyanoacryl units and reach the highest quantum yield of 71% for the compound containing bromine and cyanoacrilic units. Electrochemical study show reversible oxidative and reduction processes for all the compounds and a close correlation of the HOMO-LUMO band gap with substituent nature. All these findings suggest the obtained compounds as promising materials for optoelectronic devices.

Keywords: electrochemical properties, phenothiazine derivatives, photoluminescence, quantum yield

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Authors: Wedad Albalawi

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The mathematical inequalities have been the core of mathematical study and used in almost all branches of mathematics as well in various areas of science and engineering. The inequalities by Hardy, Littlewood and Polya were the first significant composition of several science. This work presents fundamental ideas, results and techniques and it has had much influence on research in various branches of analysis. Since 1934, various inequalities have been produced and studied in the literature. Furthermore, some inequalities have been formulated by some operators; in 1989, weighted Hardy inequalities have been obtained for integration operators. Then, they obtained weighted estimates for Steklov operators that were used in the solution of the Cauchy problem for the wave equation. They were improved upon in 2011 to include the boundedness of integral operators from the weighted Sobolev space to the weighted Lebesgue space. Some inequalities have been demonstrated and improved using the Hardy–Steklov operator. Recently, a lot of integral inequalities have been improved by differential operators. Hardy inequality has been one of the tools that is used to consider integrity solutions of differential equations. Then dynamic inequalities of Hardy and Coposon have been extended and improved by various integral operators. These inequalities would be interesting to apply in different fields of mathematics (functional spaces, partial differential equations, mathematical modeling). Some inequalities have been appeared involving Copson and Hardy inequalities on time scales to obtain new special version of them. A time scale is defined as a closed subset contains real numbers. Then the inequalities of time scales version have received a lot of attention and has had a major field in both pure and applied mathematics. There are many applications of dynamic equations on time scales to quantum mechanics, electrical engineering, neural networks, heat transfer, combinatorics, and population dynamics. This study focuses on double integrals to obtain new time-scale inequalities of Copson driven by Steklov operator. They will be applied in the solution of the Cauchy problem for the wave equation. The proof can be done by introducing restriction on the operator in several cases. In addition, the obtained inequalities done by using some concepts in time scale version such as time scales calculus, theorem of Fubini and the inequality of H¨older.

Keywords: time scales, inequality of Hardy, inequality of Coposon, Steklov operator

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Authors: Mamoon Masud, Suleman Mazhar

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Indus river basin’s irrigation system in Pakistan is extremely complex, spanning over 50,000 km. Maintenance and monitoring of this demands enormous resources. This paper describes the development of a streamlined and low-cost autonomous underwater vehicle (AUV) for the monitoring of irrigation canals including water quality monitoring and water theft detection. The vehicle is a hovering-type AUV, designed mainly for monitoring irrigation canals, with fully documented design and open source code. It has a length of 17 inches, and a radius of 3.5 inches with a depth rating of 5m. Multiple sensors are present onboard the AUV for monitoring water quality parameters including pH, turbidity, total dissolved solids (TDS) and dissolved oxygen. A 9-DOF Inertial Measurement Unit (IMU), GY-85, is used, which incorporates an Accelerometer (ADXL345), a Gyroscope (ITG-3200) and a Magnetometer (HMC5883L). The readings from these sensors are fused together using directional cosine matrix (DCM) algorithm, providing the AUV with the heading angle, while a pressure sensor gives the depth of the AUV. 2 sonar-based range sensors are used for obstacle detection, enabling the vehicle to align itself with the irrigation canals edges. 4 thrusters control the vehicle’s surge, heading and heave, providing 3 DOF. The thrusters are controlled using a proportional-integral-derivative (PID) feedback control system, with heading angle and depth being the controller’s input and the thruster motor speed as the output. A flow sensor has been incorporated to monitor canal water level to detect water-theft event in the irrigation system. In addition to water theft detection, the vehicle also provides information on water quality, providing us with the ability to identify the source(s) of water contamination. Detection of such events can provide useful policy inputs for improving irrigation efficiency and reducing water contamination. The AUV being low cost, small sized and suitable for autonomous maneuvering, water level and quality monitoring in the irrigation canals, can be used for irrigation network monitoring at a large scale.

Keywords: the autonomous underwater vehicle, irrigation canal monitoring, water quality monitoring, underwater line tracking

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Authors: Huashan Tai, Chien-Hui Lung

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Nowadays people use massive fossil fuels which not only cause environmental impacts and global climate change, but also cause the depletion of non-renewable energy such as coal and oil. Bioenergy is currently the most widely used renewable energy, and agricultural waste is one of the main raw materials for bioenergy. In this study, we use orange peel residue, which is easier to collect from agricultural waste to produce bio-coal by torrefaction. The orange peel residue (with 25 to 30% moisture) was treated by torrefaction, and the experiments were conducted with initial temperature at room temperature (approximately at 25° C), with heating rates of 10, 30, and 50°C / min, with terminal temperatures at 150, 200, 250, 300, 350℃, and with residence time of 10, 20, and 30 minutes. The results revealed that the heating value, ash content and energy densification ratio of the solid products after torrefaction are in direct proportion to terminal temperatures and residence time, and are inversely proportional to heating rates. The moisture content, solid mass yield, energy yield, and volumetric energy density of the solid products after torrefaction are inversely proportional to terminal temperatures and residence time, and are in direct proportion to heating rates. In conclusion, we found that the heating values of the solid products were 1.3 times higher than those of the raw orange peels before torrefaction, and the volumetric energy densities were increased by 1.45 times under operating parameters with terminal temperature at 250°C, residence time of 10 minutes, and heating rate of 10°C / min of torrefaction. The results indicated that the residue of orange peel treated by torrefaction improved its energy density and fuel properties, and became more suitable for bio-fuel applications.

Keywords: biomass energy, orange, torrefaction

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Authors: András Szekrényes

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Delamination is one of the major failure modes in laminated composite structures. Delamination tips are mostly captured by spatial numerical models in order to predict crack growth. This paper presents some mechanical models of delaminated composite shells based on shallow shell theories. The mechanical fields are based on a third-order displacement field in terms of the through-thickness coordinate of the laminated shell. The undelaminated and delaminated parts are captured by separate models and the continuity and boundary conditions are also formulated in a general way providing a large size boundary value problem. The system of differential equations is solved by the state space method for an elliptic delaminated shell having simply supported edges. The comparison of the proposed and a numerical model indicates that the primary indicator of the model is the deflection, the secondary is the widthwise distribution of the energy release rate. The model is promising and suitable to determine accurately the J-integral distribution along the delamination front. Based on the proposed model it is also possible to develop finite elements which are able to replace the computationally expensive spatial models of delaminated structures.

Keywords: J-integral, levy method, third-order shell theory, state space solution

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Authors: Giorgio Visentin, Inna S. Kalinina, Alexei A. Buchachenko

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In the ambit of intermolecular interactions, a combination rule is defined as a relation linking a potential parameter for the interaction of two unlike species with the same parameters for interaction pairs of like species. Some of their most exemplificative applications cover the construction of molecular dynamics force fields and dispersion-corrected density functionals. Here, an extended combination rule is proposed, relating the dipole-dipole dispersion coefficients for the interaction of like target species to the same coefficients for the interaction of the target and a set of partner species. The rule can be devised in two different ways, either by uniform discretization of the Casimir-Polder integral on a Gauss-Legendre quadrature or by relating the dynamic polarizabilities of the target and the partner species. Both methods return the same system of linear equations, which requires the knowledge of the dispersion coefficients for interaction between the partner species to be solved. The test examples show a high accuracy for dispersion coefficients (better than 1% in the pristine test for the interaction of Yb atom with rare gases and alkaline-earth metal atoms). In contrast, the rule does not ensure correct monotonic behavior of the dynamic polarizability of the target species. Acknowledgment: The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: combination rule, dipole-dipole dispersion coefficient, Casimir-Polder integral, Gauss-Legendre quadrature

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Authors: Mohd Sabri Minhat, Nurul Adilla Mohd Subha

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The PUSPATI TRIGA Reactor (RTP), Malaysia reached its first criticality on June 28, 1982, with power capacity 1MW thermal. The Feedback Control Algorithm (FCA) which is conventional Proportional-Integral (PI) controller, was used for present power control method to control fission process in RTP. It is important to ensure the core power always stable and follows load tracking within acceptable steady-state error and minimum settling time to reach steady-state power. At this time, the system could be considered not well-posed with power tracking performance. However, there is still potential to improve current performance by developing next generation of a novel design nuclear core power control. In this paper, the dual-mode predictions which are proposed in modelling Optimal Model Predictive Control (OMPC), is presented in a state-space model to control the core power. The model for core power control was based on mathematical models of the reactor core, OMPC, and control rods selection algorithm. The mathematical models of the reactor core were based on neutronic models, thermal hydraulic models, and reactivity models. The dual-mode prediction in OMPC for transient and terminal modes was based on the implementation of a Linear Quadratic Regulator (LQR) in designing the core power control. The combination of dual-mode prediction and Lyapunov which deal with summations in cost function over an infinite horizon is intended to eliminate some of the fundamental weaknesses related to MPC. This paper shows the behaviour of OMPC to deal with tracking, regulation problem, disturbance rejection and caters for parameter uncertainty. The comparison of both tracking and regulating performance is analysed between the conventional controller and OMPC by numerical simulations. In conclusion, the proposed OMPC has shown significant performance in load tracking and regulating core power for nuclear reactor with guarantee stabilising in the closed-loop.

Keywords: core power control, dual-mode prediction, load tracking, optimal model predictive control

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Authors: Idrissa Kayijuka

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The logistic regression and Cox regression models (proportional hazard model) at present are being employed in the analysis of prospective epidemiologic research looking into risk factors in their application on chronic diseases. However, a theoretical relationship between the two models has been studied. By definition, Cox regression model also called Cox proportional hazard model is a procedure that is used in modeling data regarding time leading up to an event where censored cases exist. Whereas the Logistic regression model is mostly applicable in cases where the independent variables consist of numerical as well as nominal values while the resultant variable is binary (dichotomous). Arguments and findings of many researchers focused on the overview of Cox and Logistic regression models and their different applications in different areas. In this work, the analysis is done on secondary data whose source is SPSS exercise data on BREAST CANCER with a sample size of 1121 women where the main objective is to show the application difference between Cox regression model and logistic regression model based on factors that cause women to die due to breast cancer. Thus we did some analysis manually i.e. on lymph nodes status, and SPSS software helped to analyze the mentioned data. This study found out that there is an application difference between Cox and Logistic regression models which is Cox regression model is used if one wishes to analyze data which also include the follow-up time whereas Logistic regression model analyzes data without follow-up-time. Also, they have measurements of association which is different: hazard ratio and odds ratio for Cox and logistic regression models respectively. A similarity between the two models is that they are both applicable in the prediction of the upshot of a categorical variable i.e. a variable that can accommodate only a restricted number of categories. In conclusion, Cox regression model differs from logistic regression by assessing a rate instead of proportion. The two models can be applied in many other researches since they are suitable methods for analyzing data but the more recommended is the Cox, regression model.

Keywords: logistic regression model, Cox regression model, survival analysis, hazard ratio

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Authors: Themistoklis Tzimas

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The proposed paper focuses on a triangular relationship, between human security, human development and responsibility to rebuild. This relationship constitutes the innovative contribution to the debate about human security. Human security constitutes a generic and legally binding notion, which orientates from an integrated approach the UN Charter principles and of the collective security system. Such an approach brings at the forefront of international law and of international relations not only states but non- state actors as well. Several doctrines attempt to implement the fore-mentioned approach among which the Responsibility to Protect- hereinafter R2P- doctrine and its aspect of Responsibility to Rebuild- hereinafter R2R. In this sense, R2P in general and R2R are supposed to be guided by human security imperatives. Human security because of its human- centered approach encompasses as an integral part of it, human development. Human development constitutes part of the backbone of human security, since it deals with the social and economic root- causes of the threats, which human security attempts to confront. In this sense, doctrines which orientate from human security, such as R2P and its R2R aspect should also take into account human development imperatives, in order to improve their efficiency. On the contrary though, R2R is more often linked with market- orientated policies, which are often imposed under transitional authorities, regardless of local needs. The implementation of such policies can be identified as a cause for striking failures in the framework of R2R. In addition it is a misinterpretation of the essence of human security and subsequently of R2P as well. The findings of the article, on the basis of the fore-mentioned argument is that a change must take place from a market- orientated misinterpretation of R2R to an approach attempting to implement human development doctrines, since the latter lie at the heart of human security and can be proven more effective in dealing with the root- causes of conflicts. Methodologically, the article begins with an examination of human security and of its binding nature on the basis of its orientation from the UN Charter. It also examines its significance in the framework of the collective security system. Then, follows the analysis of why and how human development constitutes an integral part of human security. At the next part it is proven that R2P in general and R2R more specifically constitute or should constitute an attempt to implement human security doctrines within the collective security system. Having built this triangular relationship it is argued that human development is proven to be the most suitable notion, so that the spirit of human security and the scopes of R2P are successfully implemented.

Keywords: human security, un charter, responsibility to protect, responsibility to rebuild, human development

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Authors: Ismail Celik, Gulgun Ayhan Kilcigil, Berna Guven, Zumra Kara, Arzu Onay-Besikci

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Epidermal Growth Factor Receptor is the cell-surface receptor of the ErbB (erythroblastic leukemia viral oncogene homologue receptors) family of tyrosine kinases. It plays a vital role in regulating the proliferation and differentiation of cells. However, a variety of mechanisms, such as EGFR expression, mutation, and ligand-dependent receptor dimerization, are associated with the development of various activated EGFR tumors. EGFR is highly expressed in most solid tumors, including breast, head and neck cancer, non-small cell lung cancer (NSCLC), renal, ovarian, and colon cancers. Thus, specific EGFR inhibition plays one of the key roles in cancer treatment. The compounds used in the treatment as tyrosine kinase inhibitors are known to contain the benzimidazole isosterium indole, pazopanib, and axitinibin indazole rings. In addition, benzimidazoles have been shown to exhibit protein kinase inhibitory activity in addition to their different biological activities.Based on these data, it was planned and synthesized of some oxadiazole bearing benzimidazole derivatives [N-cyclohexyl-5-((2-phenyl/substitutedphenyl-1H-benzo[d]imidazole-1-yl) methyl)-1,3,4-oxadiazole-2-amine]. EGFR kinase inhibitory efficiency of the synthesized compounds was determined by comparing them with a known kinase inhibitor erlotinib in vitro, and two of the compounds bearing phenyl (19a) and 3,4-dibenzyloxyphenyl (21a) ring exhibited significant activities.

Keywords: benzimidazole, EGFR kinase inhibitory, oxadiazole, synthesis

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Authors: Harish Rajak, Kamlesh Raghuwanshi

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Histone deacetylase (HDAC) are promising target for cancer treatment. The panobinostat (Farydak; Novartis; approved by USFDA in 2015) and chidamide (Epidaza; Chipscreen Biosciences; approved by China FDA in 2014) are the novel HDAC inhibitors ratified for the treatment of patients with multiple myeloma and peripheral T cell lymphoma, respectively. On the other hand, two other HDAC inhibitors, Vorinostat (SAHA; approved by USFDA in 2006) and Romidepsin (FK228; approved by USFDA in 2009) are already in market for the treatment of cutaneous T-cell lymphoma. Several hydroxamic acid based HDAC inhibitors i.e., belinostat, givinostat, PCI24781 and JNJ26481585 are in clinical trials. HDAC inhibitors consist of three pharmacophoric features - an aromatic cap group, zinc binding group (ZBG) and a linker chain connecting cap group to ZBG. Herein, we report synthesis, characterization and biological evaluation of HDAC inhibitors possessing substituted isatin moiety as cap group which recognize the surface of active enzyme pocket and thiosemicarbazide moiety incorporated as linker group responsible for connecting cap group to ZBG (hydroxamic acid). Several analogues were found to inhibit HDAC and cellular proliferation of Hela cervical cancer cells with GI50 values in the micro molar range. Some of the compounds exhibited promising results in vitro antiproliferative studies. Attempts were also made to establish the structure activity relationship among synthesized HDAC inhibitors.

Keywords: HDAC inhibitors, hydroxamic acid derivatives, isatin derivatives, antiproliferative activity, docking

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Authors: Ali Essam El Shazly

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The Haussmannization plan of Cairo in 1867 formed a regular network of roundabout spaces, though deteriorated at present. The method of identifying the spatial structure of roundabout Cairo for conservation matches the voronoi diagram with the space syntax through their geometrical property of spatial convexity. In this initiative, the primary convex hull of first-order voronoi adopts the integral and control measurements of space syntax on Cairo’s roundabout generators. The functional essence of royal palaces optimizes the roundabout structure in terms of spatial measurements and the symbolic voronoi projection of 'Tahrir Roundabout' over the Giza Nile and Pyramids. Some roundabouts of major public and commercial landmarks surround the pole of 'Ezbekia Garden' with a higher control than integral measurements, which filter the new spatial structure from the adjacent traditional town. Nevertheless, the least integral and control measures correspond to the voronoi contents of pollutant workshops and the plateau of old Cairo Citadel with the visual compensation of new royal landmarks on top. Meanwhile, the extended suburbs of infinite voronoi polygons arrange high control generators of chateaux housing in 'garden city' environs. The point pattern of roundabouts determines the geometrical characteristics of voronoi polygons. The measured lengths of voronoi edges alternate between the zoned short range at the new poles of Cairo and the distributed structure of longer range. Nevertheless, the shortest range of generator-vertex geometry concentrates at 'Ezbekia Garden' where the crossways of vast Cairo intersect, which maximizes the variety of choice at different spatial resolutions. However, the symbolic 'Hippodrome' which is the largest public landmark forms exclusive geometrical measurements, while structuring a most integrative roundabout to parallel the royal syntax. Overview of the symbolic convex hull of voronoi with space syntax interconnects Parisian Cairo with the spatial chronology of scattered monuments to conceive one universal Cairo structure. Accordingly, the approached methodology of 'voronoi-syntax' prospects the future conservation of roundabout Cairo at the inferred city-level concept.

Keywords: roundabout Cairo, first-order Voronoi, space syntax, spatial structure

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Authors: Andrew Gryguć, Seyed Behzad Behravesh, Hamid Jahed, Mary Wells, Wojciech Macek, Bruce Williams

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This extended abstract investigates the influence of the multiaxial loading on the fatigue behavior of forged magnesium through quantitative analysis of its fracture surface topography and mesoscopic cracking orientation. Fatigue tests were performed on hollow tubular sample geometries extracted from closed-die forged AZ80 Mg components, with three different multiaxial strain paths (axial/shear), proportional, 45° out of phase, and 90° out of phase. Regardless of the strain path, fatigue cracks are initiated at the outer surface of the specimen where the combined stress state is largest. Depending on the salient mode of deformation, distinctive features in the fracture surface manifested themselves with different topographic amplitudes, surface roughness, and mesoscopic cracking orientation in the vicinity of the initiation site. The dominant crack propagation path was in the circumferential direction of the hollow tubular specimen (i.e., cracking transverse to the sample axis, with little to no branching), which is congruent with previous findings of low to moderate shear strain energy density (SED) multiaxial loading. For proportional loading, the initiation zone surface morphology was largely flat and striated, whereas, at phase angles of 45° and 90°, the initiation surface became more faceted and inclined. Overall, both a qualitative and quantitative link was developed between the fracture surface morphology and the level of non-proportionality in the loading providing useful insight into the fracture mechanics of forged magnesium as a relevant focus for future study.

Keywords: fatigue, fracture, magnesium, forging, fractography, anisotropy, strain energy density, asymmetry, multiaxial fatigue

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Authors: A. Chillali, M. Sahmoudi

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In this paper we will give a method for encoding the elements of the ring of integers of sextic extension, namely L = Q(a,b) which is a rational quadratic over cubic field K =Q(a) where a^{2} is a rational square free integer and b is a root of irreducible polynomiale of degree 3.

Keywords: coding, integral bases, sextic, quadratic

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Authors: Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender, Penny P. Govender

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The economic and environmental challenges associated with azo disperse dyes applications are due to poor aqueous solubility and low degradation tendency which stems from low chemical reactivity. Poor aqueous solubility property of this group of dyes necessitates the use of dispersing agents which increase operational costs and also release toxic chemical components into the environment, while their low degradation tendency is due to the high stability of the azo functional group (-N=N-) in their chemical structures. To address these problems, this study investigated theoretically the effects of some polar substituents on the aqueous solubility and reactivity properties of disperse yellow (DY) 119 dye with a view to theoretically develop new azo disperse dyes with improved solubility in water and higher degradation tendency in the environment using DMol³ computational code. All calculations were carried out using the Becke and Perdew version of Volsko-Wilk-Nusair (VWN-BP) level of density functional theory in conjunction with double numerical basis set containing polarization function (DNP). The aqueous solubility determination was achieved with conductor-like screening model for realistic solvation (COSMO-RS) in conjunction with known empirical solubility model, while the reactivity was predicted using frontier molecular orbital calculations. Most of the new derivatives studied showed evidence of higher aqueous solubility and degradation tendency compared to the parent dye. We conclude that these derivatives are promising alternative dyes for more economic and environmental benign dyeing practice and therefore recommend them for synthesis.

Keywords: aqueous solubility, azo disperse dye, degradation, disperse yellow 119, DMol³, reactivity

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Authors: Mateusz Janas

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Innovative implementations in the micro, small, and medium-sized enterprises (MSME) sector are among the essential activities considering the current market realities, technological advancements, and digitization trends. MSMEs play a crucial role and significantly influence the economic conditions of countries, as their competitiveness directly impacts the global economy. Business development and investment in innovation and technology are integral parts of every modern enterprise's strategy, seeking to maintain and achieve a desired competitive position. The instability of the socio-economic environment, along with contemporary changes in artificial intelligence implementation and digitization, requires businesses to adopt increasingly newer solutions and actions. Enterprises must strive to survive in the global market and build competitive positions, especially in uncertain conditions. Being aware of the significance of innovative actions is crucial for MSMEs as it enables them to enhance their operations and expand their scope. It is essential for managers and executives of MSMEs to be focused on development and innovation, as their approach will also impact their employees, emphasizing results and maximizing the company's value. Managers of MSMEs must be aware of various threats, costs, opportunities, and gains that can arise from implementing new technical and organizational solutions. Businesses must view development as an integral part of their strategy and continuously strive for improvement.

Keywords: innovation, SME, develop, management

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Authors: Jožef Ritonja

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The biochemical industry is one of the most important modern industries. Biochemical reactors are crucial devices of the biochemical industry. The essential bioprocess carried out in bioreactors is the fermentation process. A thorough insight into the fermentation process and the knowledge how to control it are essential for effective use of bioreactors to produce high quality and quantitatively enough products. The development of the control system starts with the determination of a mathematical model that describes the steady state and dynamic properties of the controlled plant satisfactorily, and is suitable for the development of the control system. The paper analyses the fermentation process in bioreactors thoroughly, using existing mathematical models. Most existing mathematical models do not allow the design of a control system for controlling the fermentation process in batch bioreactors. Due to this, a mathematical model was developed and presented that allows the development of a control system for batch bioreactors. Based on the developed mathematical model, a control system was designed to ensure optimal response of the biochemical quantities in the fermentation process. Due to the time-varying and non-linear nature of the controlled plant, the conventional control system with a proportional-integral-differential controller with constant parameters does not provide the desired transient response. The improved adaptive control system was proposed to improve the dynamics of the fermentation. The use of the adaptive control is suggested because the parameters’ variations of the fermentation process are very slow. The developed control system was tested to produce dairy products in the laboratory bioreactor. A carbon dioxide concentration was chosen as the controlled variable. The carbon dioxide concentration correlates well with the other, for the quality of the fermentation process in significant quantities. The level of the carbon dioxide concentration gives important information about the fermentation process. The obtained results showed that the designed control system provides minimum error between reference and actual values of carbon dioxide concentration during a transient response and in a steady state. The recommended control system makes reference signal tracking much more efficient than the currently used conventional control systems which are based on linear control theory. The proposed control system represents a very effective solution for the improvement of the milk fermentation process.

Keywords: biochemical reactor, fermentation process, modelling, adaptive control

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Authors: Vitas Valinčius, Rolandas Uscila, Viktorija Grigaitienė, Žydrūnas Kavaliauskas, Romualdas Kėželis

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Determination of integral dynamical and energy characteristics of high-temperature gas flows is a very important task of gas-dynamic for hazardous substances destruction systems. They are also always necessary for the investigation of high-temperature turbulent flow dynamics, heat and mass transfer. It is well known that distribution of dynamical and thermal characteristics of high-temperature flows and jets is strongly related to heat flux variation over an imposed area of heating. As is visible from numerous experiments and theoretical considerations, the fundamental properties of an isothermal jet are well investigated. However, the establishment of regularities in high-temperature conditions meets certain specific behavior comparing with moderate-temperature jets and flows. Their structures have not been thoroughly studied yet, especially in the cases of plasma ambient. It is well known that the distribution of local plasma jet parameters in high temperature and isothermal jets and flows may significantly differ. High temperature axisymmetric air jet generated by atmospheric pressure DC arc plasma torch was investigated employing enthalpy probe 3.8∙10-3 m of diameter. Distribution of velocities and temperatures were established in different cross-sections of the plasma jet outflowing from 42∙10-3 m diameter pipe at the average mean velocity of 700 m∙s-1, and averaged temperature of 4000 K. It has been found that gas heating fractionally influences shape and values of a dimensionless profile of velocity and temperature in the main zone of plasma jet and has a significant influence in the initial zone of the plasma jet. The width of the initial zone of the plasma jet has been found to be lesser than in the case of isothermal flow. The relation between dynamical thickness and turbulent number of Prandtl has been established along jet axis. Experimental results were generalized in dimensionless form. The presence of convective heating shows that heat transfer in a moving high-temperature jet also occurs due to heat transfer by moving particles of the jet. In this case, the intensity of convective heat transfer is proportional to the instantaneous value of the flow velocity at a given point in space. Consequently, the configuration of the temperature field in moving jets and flows essentially depends on the configuration of the velocity field.

Keywords: plasma jet, plasma torch, heat transfer, enthalpy probe, turbulent number of Prandtl

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