Search results for: models synthesis

Authors: Nayana T. Nivangune, Vivek V. Ranade, Ashutosh A. Kelkar

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Organic carbamates are versatile compounds widely employed as pesticides, fungicides, herbicides, dyes, pharmaceuticals, cosmetics and in the synthesis of polyurethanes. Carbamates can be easily transformed into isocyanates by thermal cracking. Isocyantes are used as precursors for manufacturing agrochemicals, adhesives and polyurethane elastomers. Manufacture of polyurethane foams is a major application of aromatic ioscyanates and in 2007 the global consumption of polyurethane was about 12 million metric tons/year and the average annual growth rate was about 5%. Presently Isocyanates/carbamates are manufactured by phosgene based process. However, because of high toxicity of phoegene and formation of waste products in large quantity; there is a need to develop alternative and safer process for the synthesis of isocyanates/carbamates. Recently many alternative processes have been investigated and carbamate synthesis by methoxycarbonylation of aromatic amines using dimethyl carbonate (DMC) as a green reagent has emerged as promising alternative route. In this reaction methanol is formed as a by-product, which can be converted to DMC either by oxidative carbonylation of methanol or by reacting with urea. Thus, the route based on DMC has a potential to provide atom efficient and safer route for the synthesis of carbamates from DMC and amines. Lot of work is being carried out on the development of catalysts for this reaction and homogeneous zinc salts were found to be good catalysts for the reaction. However, catalyst/product separation is challenging with these catalysts. There are few reports on the use of supported Zn catalysts; however, deactivation of the catalyst is the major problem with these catalysts. We wish to report here methoxycarbonylation of aniline to methylphenylcarbamate (MPC) using amino acid complexes of Zn as highly active and selective catalysts. The catalysts were characterized by XRD, IR, solid state NMR and XPS analysis. Methoxycarbonylation of aniline was carried out at 170 °C using 2.5 wt% of the catalyst to achieve >98% conversion of aniline with 97-99% selectivity to MPC as the product. Formation of N-methylated products in small quantity (1-2%) was also observed. Optimization of the reaction conditions was carried out using zinc-proline complex as the catalyst. Selectivity was strongly dependent on the temperature and aniline:DMC ratio used. At lower aniline:DMC ratio and at higher temperature, selectivity to MPC decreased (85-89% respectively) with the formation of N-methylaniline (NMA), N-methyl methylphenylcarbamate (MMPC) and N,N-dimethyl aniline (NNDMA) as by-products. Best results (98% aniline conversion with 99% selectivity to MPC in 4 h) were observed at 170oC and aniline:DMC ratio of 1:20. Catalyst stability was verified by carrying out recycle experiment. Methoxycarbonylation preceded smoothly with various amine derivatives indicating versatility of the catalyst. The catalyst is inexpensive and can be easily prepared from zinc salt and naturally occurring amino acids. The results are important and provide environmentally benign route for MPC synthesis with high activity and selectivity.

Keywords: aniline, heterogeneous catalyst, methoxycarbonylation, methylphenyl carbamate

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Authors: Nodelman V.

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Despite serious difficulties in the assimilation of the conceptual system of Calculus, software in the educational process is used only occasionally, and even then, mainly for illustration purposes. The following are a few reasons: The non-trivial nature of the studied material, Lack of skills in working with software, Fear of losing time working with software, The variety of the software itself, the corresponding interface, syntax, and the methods of working with the software, The need to find suitable models, and familiarize yourself with working with them, Incomplete compatibility of the found models with the content and teaching methods of the studied material. This paper proposes an active use of the developed non-commercial software VusuMatica, which allows removing these restrictions through Broad support for the studied mathematical material (and not only Calculus). As a result - no need to select the right software, Emphasizing the unity of mathematics, its intrasubject and interdisciplinary relations, User-friendly interface, Absence of special syntax in defining mathematical objects, Ease of building models of the studied material and manipulating them, Unlimited flexibility of models thanks to the ability to redefine objects, which allows exploring objects characteristics, and considering examples and counterexamples of the concepts under study. The construction of models is based on an original approach to the analysis of the structure of the studied concepts. Thanks to the ease of construction, students are able not only to use ready-made models but also to create them on their own and explore the material studied with their help. The presentation includes examples of using VusuMatica in studying the concepts of limit and continuity of a function, its derivative, and integral.

Keywords: counterexamples, limitations and requirements, software, teaching and learning calculus, user-friendly interface and syntax

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Authors: H. Djebar, L. Khene, M. Boucenna, M. R. Djebar, M. N. Khebbeb, M. Djekoun

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Currently in toxicology, use of alternative models permits to understand the mechanisms of toxicity at different levels of cells. Objectives of our research concern the determination of NPs ZnO, TiO2, AlO2, and FeO2 effect on ciliate protist freshwater Paramecium sp and Helix aspersa. The result obtained show that NPs increased antioxidative enzyme activity like catalase, glutathione –S-transferase and level GSH. Also, cells treated with high concentrations of NPs showed a high level of MDA. In conclusion, observations from growth and enzymatic parameters suggest on one hand that treatment with NPs provokes an oxidative stress and on the other that snale and paramecium are excellent alternatives models for ecotoxicological studies.

Keywords: NPs, GST, catalase, GSH, MDA, toxicity, snale and paramecium

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Authors: Talat Baran

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The Suzuki C(sp2)-C(sp2) coupling reaction is considered to be one of the best ways for the synthesis of biaryl compounds. There are many studies reporting the catalytic performance of palladium catalyst in Suzuki coupling reactions. Natural biopolymer (such as zeolite, carbon, silica, and chitosan) supporting catalysts have been lately attracted interest because of their low-cost, nontoxicity, and eco-friendliness. One of the most important natural biopolymer is cellulose, which is widely considered as an eco-friendly biopolymer due to its biodegradable, non-toxic and renewable nature. In this study, (1) cellulose supported Pd(II) catalyst was synthesized (2) its chemical structure was characterized by FT-IR, SEM/EDAX, XRD, TG-DTG, ICP-OES techniques (3) to investigate the performance of the catalyst in Suzuki coupling reactions by using microwave irradiation technique (4) reusability of the catalyst was done under optimum conditions. This cellulose supported Pd(II) catalyst exhibited high selectivity and efficiency in Suzuki coupling reactions under mild conditions (50°C). High TON and TOF values were recorded for the catalyst. Also, the reusability tests showed the catalysts could be used for several times in consequence of reusability tests.

Keywords: palladium, cellulose, Schiff base, reusability

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Authors: Cristina Lavilla, Andreas Heise

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The synthesis of sequence-controlled polymers has received increasing attention in the last years. Well-defined polyacrylates, polyacrylamides and styrene-maleimide copolymers have been synthesized by sequential or kinetic addition of comonomers. However this approach has not yet been introduced to the synthesis of polypeptides, which are in fact polymers developed by nature in a sequence-controlled way. Polypeptides are natural materials that possess the ability to self-assemble into complex and highly ordered structures. Their folding and properties arise from precisely controlled sequences and compositions in their constituent amino acid monomers. So far, solid-phase peptide synthesis is the only technique that allows preparing short peptide sequences with excellent sequence control, but also requires extensive protection/deprotection steps and it is a difficult technique to scale-up. A new strategy towards sequence control in the synthesis of polypeptides is introduced, based on the sequential addition of α-amino acid-N-carboxyanhydrides (NCAs). The living ring-opening process is conducted to full conversion and no purification or deprotection is needed before addition of a new amino acid. The length of every block is predefined by the NCA:initiator ratio in every step. This method yields polypeptides with a specific sequence and controlled molecular weights. A series of polypeptides with varying block sequences have been synthesized with the aim to identify structure-property relationships. All of them are able to adopt secondary structures similar to natural polypeptides, and display properties in the solid state and in solution that are characteristic of the primary structure. By design the prepared polypeptides allow selective modification of individual block sequences, which has been exploited to introduce functionalities in defined positions along the polypeptide chain. Poly(ethylene glycol)(PEG) was the functionality chosen, as it is known to favor hydrophilicity and also yield thermoresponsive materials. After PEGylation, hydrophilicity of the polypeptides is enhanced, and their thermal response in H2O has been studied. Noteworthy differences in the behavior of the polypeptides having different sequences have been found. Circular dichroism measurements confirmed that the α-helical conformation is stable over the examined temperature range (5-90 °C). It is concluded that PEG units are the main responsible of the changes in H-bonding interactions with H2O upon variation of temperature, and the position of these functional units along the backbone is a factor of utmost importance in the resulting properties of the α-helical polypeptides.

Keywords: α-amino acid N-carboxyanhydrides, multiblock copolymers, poly(ethylene glycol), polypeptides, ring-opening polymerization, sequence control

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Authors: Todd R. Walton

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Social media would seem to be an ideal mechanism for crisis communication, yet it has been met with varied results. Natural disasters, such as hurricanes, provide a slow moving view of how social media can be leveraged to guide stakeholders and the public through a crisis. Crisis communication managers have struggled to reach target audiences with credible messaging. This Qualitative Evidence Synthesis (QES) analyzed the findings of eight studies published in the last year to determine how organizations effectively utilize social media for crisis communication. Additionally, the evidence was analyzed to note strategies for establishing credibility in a medium fraught with misinformation. Studies indicated wide agreement on the use of multiple social media channels in addition to frequent accurate messaging in order to establish credibility. Studies indicated mixed agreement on the use of text based emergency notification systems. The findings in this QES will help crisis communication professionals plan for social media use for crisis communication.

Keywords: crisis communication, crisis management, emergency response, social media

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Authors: Yake Zhang, Peng Xu

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The development of building energy models (BEM) required for architectural design and analysis is a time-consuming and complex process, demanding a deep understanding and proficient use of simulation software. To streamline the generation of complex building energy models, this study proposes an automated method for generating building energy models using a large language model and the BEM library aimed at improving the efficiency of model generation. This method leverages a large language model to parse user-specified requirements for target building models, extracting key features such as building location, window-to-wall ratio, and thermal performance of the building envelope. The BEM library is utilized to retrieve energy models that match the target building’s characteristics, serving as reference information for the large language model to enhance the accuracy and relevance of the generated model, allowing for the creation of a building energy model that adapts to the user’s modeling requirements. This study enables the automatic creation of building energy models based on natural language inputs, reducing the professional expertise required for model development while significantly decreasing the time and complexity of manual configuration. In summary, this study provides an efficient and intelligent solution for building energy analysis and simulation, demonstrating the potential of a large language model in the field of building simulation and performance modeling.

Keywords: artificial intelligence, building energy modelling, building simulation, large language model

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Authors: Raninder Kaur Dhillon, Mayur Jethwa, Hardeep Singh Rai

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Information technology has made a pivotal progress across disparate disciplines, one of which is AEC (Architecture, Engineering and Construction) industry. CAD is a form of computer-aided building modulation that architects, engineers and contractors use to create and view two- and three-dimensional models. The AEC industry also uses building information modeling (BIM), a newer computerized modeling system that can create four-dimensional models; this software can greatly increase productivity in the AEC industry. BIM models generate open source IFC (Industry Foundation Classes) files which aim for interoperability for exchanging information throughout the project lifecycle among various disciplines. The methods developed in previous studies require either an IFC schema or MVD and software applications, such as an IFC model server or a Building Information Modeling (BIM) authoring tool, to extract a partial or complete IFC instance model. This paper proposes an efficient algorithm for extracting a partial and total model from an Industry Foundation Classes (IFC) instance model without an IFC schema or a complete IFC model view definition (MVD).

Keywords: BIM, CAD, IFC, MVD

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Authors: Daniel Fulus Fom, Gau Patrick Damulak

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In this study, the Autoregressive Fractional Integrated Moving Average (ARFIMA) and Jordan Recurrent Neural Network (JRNN) models were employed to model the forecasting performance of the daily turbidity flow of White Clay Creek (WCC). The two methods were applied to the log difference series of the daily turbidity flow series of WCC. The measurements of error employed to investigate the forecasting performance of the ARFIMA and JRNN models are the Root Mean Square Error (RMSE) and the Mean Absolute Error (MAE). The outcome of the investigation revealed that the forecasting performance of the JRNN technique is better than the forecasting performance of the ARFIMA technique in the mean square error sense. The results of the ARFIMA and JRNN models were obtained by the simulation of the models using MATLAB version 8.03. The significance of using the log difference series rather than the difference series is that the log difference series stabilizes the turbidity flow series than the difference series on the ARFIMA and JRNN.

Keywords: auto regressive, mean absolute error, neural network, root square mean error

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Authors: Thiago Victor Cordeiro Marcos, Joao Felipe de Araujo Martos, Ronaldo de Lima Cardoso, David Romanelli Pinto, Paulo Gilberto de Paula Toro, Israel da Silveira Rego, Antonio Carlos de Oliveira

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Currently, the use of 3D rapid prototyping, also known as 3D printing, has been investigated by some universities around the world as an innovative technique, fast, flexible and cheap for a direct plastic models manufacturing that are lighter and with complex geometries to be tested for hypersonic shock tunnel. Initially, the purpose is integrated prototyped parts with metal models that actually are manufactured through of the conventional machining and hereafter replace them with completely prototyped models. The mechanical design models to be tested in hypersonic shock tunnel are based on conventional manufacturing processes, therefore are limited forms and standard geometries. The use of 3D rapid prototyping offers a range of options that enables geometries innovation and ways to be used for the design new models. The conception and project of a prototyped model for hypersonic shock tunnel should be rethought and adapted when comparing the conventional manufacturing processes, in order to fully exploit the creativity and flexibility that are allowed by the 3D prototyping process. The objective of this paper is to compare the conception and project of a 3D rapid prototyping model and a conventional machining model, while showing the advantages and disadvantages of each process and the benefits that 3D prototyping can bring to the manufacture of models to be tested in hypersonic shock tunnel.

Keywords: 3D printing, 3D prototyping, experimental research, hypersonic shock tunnel

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Authors: Preeti Makkar, R. C. Agarwala, Vijaya Agarwala

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The present study focuses on the preparation of Al2O3 nanoparticles by top down approach i.e. mechanical milling using high energy planetary ball mill at 250 rpm for 40h. The milled Al2O3 nanoparticles are then used as the second phase to develop electroless (EL) Ni-P- Al2O3 nanocomposite coatings on mild steel substrate. An alkaline bath was used with a suspension of Al2O3 particles (4 g/L) for the synthesis of Ni-P-Al2O3 nanocomposite coating. The surface morphology, size range and phase analysis of as-prepared Al2O3 particles and the coatings were characterized using X-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM). The coatings were heat treated at 400°C for 1h in argon atmosphere and the hardness of the nanocomposite coatings was investigated with respect to Ni-P before and after heat treatment. The results showed that as milled Al2O3 nanoparticles exhibit irregular shaped and size ranges around 40-45 nm. The Al2O3 particles are uniformly distributed in Ni-P matrix. The microhardness of the coatings is found to be significantly improved after heat treatment (1126 VHN).

Keywords: Electroless (EL), Ni-P-Al2O3, nanocomposite, mechanical milling, microhardness

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Authors: Hebat‑Allah S. Tohamy, Mohamed El‑Sakhawy, Samir Kamel

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Fluorescent carbon quantum dots (CQDs) were prepared by an economical, green, and single-step procedure based on microwave heating of urea with sugarcane bagasse (SCB), cellulose (C), or carboxymethyl cellulose (CMC). The prepared CQDs were characterized using a series of spectroscopic techniques, and they had small size, strong absorption in the UV, and excitation wavelength-dependent fluorescence. The prepared CQDs were used for Pb(II) adsorption from an aqueous solution. The removal efficiency percentages (R %) were 99.16, 96.36, and 98.48 for QCMC, QC, and QSCB. The findings validated the efficiency of CQDs synthesized from CMC, cellulose, and SCB as excellent materials for further utilization in the environmental fields of wastewater pollution detection, adsorption, and chemical sensing applications. The kinetics and isotherms studied found that all CQD isotherms fit well with the Langmuir model than Freundlich and Temkin models. According to R², the pseudo-second-order fits the adsorption of QCMC, while the first-order one fits with QC and QSCB.

Keywords: carbon quantum dots, graphene quantum dots, fluorescence, quantum yield, water treatment, agricultural wastes

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Authors: M. S. M. Yusof, R. Ramli, S. K. C. Soh, N. Ismail, N. Ngah

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This study presents the synthesis of a series of methoxybenzoylthiourea amino acid derivatives. The compounds were obtained from the reactions between 2/3/4-methoxybenzoyl isothiocyanate with threonine. All of the compounds were characterized via mass spectrometry, ¹H and ¹³C NMR spectrometry, UV-Vis spectrophotometer and FT-IR spectroscopy. Mass spectra for all of the compounds showed the presence of molecular ion [M]⁺ peaks at m/z 312, which are in agreement to the calculated molecular weight. For ¹H NMR spectra, the presence of OCH₃, C=S-NH and C=O-NH protons were observed within range of δ_H 3.8-4.0 ppm, 11.1-11.5 ppm and 10.0-11.5 ppm, respectively. ¹³C NMR spectra in all compounds displayed the presence of OCH₃, C=O-NH, C=O-OH and C=S carbon resonances within range of δ_C 55.0-57.0 ppm, 165.0-168.0 ppm, 170.0-171.0 ppm and 180.0-182.0 ppm, respectively. In UV spectra, two absorption bands have been observed and both were assigned to the n-π* and π-π* transitions. Six vibrational modes of v(N-H), v(O-H), v(C=O-OH), v(C=O-NH), v(C=C) aromatic and v(C=S) appeared in the FT-IR spectra within the range of 3241-3467 cm^-1, 2976-3302 cm^-1, 1720-1768 cm^-1, 1655-1672 cm^-1, 1519-1525 cm^-1 and 754-763 cm^-1, respectively. The antibacterial activity for all of the compounds was screened against Staphylococcus aureus, Staphylococcus epidermidis, Salmonella typhimurium and Escherichia coli. However, no activity was observed.

Keywords: methoxybenzoyl isothiocyanate, amino acid, threonine, antibacterial

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Authors: Mateen A Khan, Taj Mohammad, Md. Imtaiyaz Hassan

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Alzheimer’s disease is characterized by the accumulation of the processing products of the amyloid beta peptide cleaved by amyloid precursor protein (APP). Iron increases the synthesis of amyloid beta peptides, which is why iron is present in Alzheimer's disease patients' amyloid plaques. Iron misregulation in the brain is linked to the overexpression of APP protein, which is directly related to amyloid-β aggregation in Alzheimer’s disease. The APP 5'-UTR region encodes a functional iron-responsive element (IRE) stem-loop that represents a potential target for modulating amyloid production. Targeted regulation of APP gene expression through the modulation of 5’-UTR sequence function represents a novel approach for the potential treatment of AD because altering APP translation can be used to improve both the protective brain iron balance and provide anti-amyloid efficacy. The molecular docking analysis of APP IRE RNA with eukaryotic translation initiation factors yields several models exhibiting substantial binding affinity. The finding revealed that the interaction involved a set of functionally active residues within the binding sites of eIF4F. Notably, APP IRE RNA and eIF4F interaction were stabilized by multiple hydrogen bonds with residues of APP IRE RNA and eIF4F. It was evident that APP IRE RNA exhibited a structural complementarity that tightly fit within binding pockets of eIF4F. The simulation studies further revealed the stability of the complexes formed between RNA and eIF4F, which is crucial for assessing the strength of these interactions and subsequent roles in the pathophysiology of Alzheimer’s disease. In addition, MD simulations would capture conformational changes in the IRE RNA and protein molecules during their interactions, illustrating the mechanism of interaction, conformational change, and unbinding events and how it may affect aggregation propensity and subsequent therapeutic implications. Our binding studies correlated well with the translation efficiency of APP mRNA. Overall, the outcome of this study suggests that the genomic modification and/or inhibiting the expression of amyloid protein by targeting APP IRE RNA can be a viable strategy to identify potential therapeutic targets for AD and subsequently be exploited for developing novel therapeutic approaches.

Keywords: Alzheimer's disease, Protein-RNA interaction analysis, molecular docking simulations, conformational dynamics, binding stability, binding kinetics, protein synthesis.

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Authors: Cheikh Bamba Dione, Alla Lo, Elhadji Mamadou Nguer, Siley O. Ba

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In this paper, we propose two neural machine translation (NMT) systems (French-to-Wolof and Wolof-to-French) based on sequence-to-sequence with attention and transformer architectures. We trained our models on a parallel French-Wolof corpus of about 83k sentence pairs. Because of the low-resource setting, we experimented with advanced methods for handling data sparsity, including subword segmentation, back translation, and the copied corpus method. We evaluate the models using the BLEU score and find that transformer outperforms the classic seq2seq model in all settings, in addition to being less sensitive to noise. In general, the best scores are achieved when training the models on word-level-based units. For subword-level models, using back translation proves to be slightly beneficial in low-resource (WO) to high-resource (FR) language translation for the transformer (but not for the seq2seq) models. A slight improvement can also be observed when injecting copied monolingual text in the target language. Moreover, combining the copied method data with back translation leads to a substantial improvement of the translation quality.

Keywords: backtranslation, low-resource language, neural machine translation, sequence-to-sequence, transformer, Wolof

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Authors: Dorith Tavor, Adi Wolfson

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In the past two decades a variety of green solvents have been proposed, including water, ionic liquids, fluorous solvents, and supercritical fluids. However, their implementation in industrial processes is still limited due to their tedious and non-sustainable synthesis, lack of experimental data and familiarity, as well as operational restrictions and high cost. Several years ago we presented, for the first time, the use of glycerol-based solvents as alternative sustainable reaction mediums in both catalytic and non-catalytic organic synthesis. Glycerol is the main by-product from the conversion of oils and fats in oleochemical production. Moreover, in the past decade, its price has substantially decreased due to an increase in supply from the production and use of fatty acid derivatives in the food, cosmetics, and drugs industries and in biofuel synthesis, i.e., biodiesel. The renewable origin, beneficial physicochemical properties and reusability of glycerol-based solvents, enabled improved product yield and selectivity as well as easy product separation and catalyst recycling. Furthermore, their high boiling point and polarity make them perfect candidates for non-conventional heating and mixing techniques such as ultrasound- and microwave-assisted reactions. Finally, in some reactions, such as catalytic transfer-hydrogenation or transesterification, they can also be used simultaneously as both solvent and reactant. In our ongoing efforts to design a viable protocol that will facilitate the acceptance of glycerol and its derivatives as sustainable solvents, pure glycerol and glycerol triacetate (triacetin) as well as various glycerol-triacetin mixtures were tested as sustainable solvents in several representative organic reactions, such as nucleophilic substitution of benzyl chloride to benzyl acetate, Suzuki-Miyaura cross-coupling of iodobenzene and phenylboronic acid, baker’s yeast reduction of ketones, and transfer hydrogenation of olefins. It was found that reaction performance was affected by the glycerol to triacetin ratio, as the solubility of the substrates in the solvent determined product yield. Thereby, employing optimal glycerol to triacetin ratio resulted in maximum product yield. In addition, using glycerol-based solvents enabled easy and successful separation of the products and recycling of the catalysts.

Keywords: glycerol, green chemistry, sustainability, catalysis

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Authors: Charmaine Lamiel, Van Hoa Nguyen, Jae-Jin Shim

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Supercapacitors are energy storage devices capable of storing more energy than conventional capacitors and have higher power density than batteries. The advantages of this method include the non-use of reducing agents and acidic medium, and no further use of a post-heat treatment unlike the conventional processes, in which calcination is generally employed after obtaining the initial product. Furthermore, it also offers a shorter reaction time at low temperatures and low power requirements, which allows low fabrication and energy cost. In this study, microwave irradiation was used for the facile and rapid synthesis of mesoporous RGO@(Co,Mn)3O4 nanosheets as an electrode material. The as-prepared electrode exhibited a high capacitance of 953 F•g^−1 at 1 A•g^−1 in a 6 M KOH electrolyte solution. Moreover, the electrode exhibited a high energy density of 76.2 Wh•kg^−1 at a power density of 720 W•kg^−1, and a high power density of 7200 W•kg^−1 at an energy density of 38 Wh•kg^−1. The successful methodology was considered to be efficient and cost-effective, thereby providing an active electrode material with very promising electrochemical performance.

Keywords: cobalt-manganese oxide, electrochemical, graphene, microwave synthesis, supercapacitor

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Authors: Peyman Aela, Lu Zong, Guoqing Jing

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Recently, there has been growing interest in numerical modeling of ballast railway tracks. A commonly used mechanistic modeling approach for ballast is the discrete element method (DEM). Up to now, the effects of the contact model on ballast particle behavior have not been precisely examined. In this regard, selecting the appropriate contact model is mainly associated with the particle characteristics and the loading condition. Since ballast is cohesionless material, different contact models, including the linear spring, Hertz-Mindlin, and Hysteretic models, could be used to calculate particle-particle or wall-particle contact forces. Moreover, the simulation of a dynamic test is vital to investigate the effect of damping parameters on the ballast deformation. In this study, ballast box tests were simulated by DEM to examine the influence of different contact models on the mechanical behavior of the ballast layer under cyclic loading. This paper shows how the contact model can affect the deformation and damping of a ballast layer subjected to cyclic loading in a ballast box.

Keywords: ballast, contact model, cyclic loading, DEM

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Authors: Angel Mauricio Castillo

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The background to the way theatrical performances and music dramas- as they were known in the mid-nineteenth century, provided the audience with a complete immersion into the feelings of the characters through poetry, music and other artistic representations which create a false sense of reality. However, a novel representation on stage some eighty years later, which is non-cathartic, is significant because it represents the antithesis to the common creations of the period and is originated by the separation of the elements as a dominant. A succinct description of the basic methodologies includes the sense of defamiliarization that results as a near translation of the German word Verfremdung will be referred to along this work as the V-effect (also known as the ‘alienation effect’) and will embody the representation of the performing techniques that enables the audience to watch a play being fully aware of its nature. A play might sometimes present the audience with a constant reminder that it is only a play; therefore, all elements will be introduced to provoke dissimilar reactions and opinions. A clear indication of the major findings of the study is that there is a strong correlation between Hegel, Marx and Brecht as it is disclosed how the didactics of Literature have been influencing not only Brecht’s productions but also every educational context in which these ideas are intertwined. The result is a new dialectical process that is to say, a new thesis that creates independent thinking skills on the part of the audience. Therefore, this model opposes to the Hegelian formula thesis-antithesis-synthesis in that the synthesis in the Brechtian theatre will inevitably fall into the category of a different thesis within an enlightening type of discourse. The confronting ideas of illusion versus reality will create a new dialectical thesis instead of resulting into a synthesis.

Keywords: Brechtian theatre, didactics, literature, education

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Authors: Stuart Bradley, Mathew Legg, Lilyan Panton

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Ultrasonic remote sensing is a useful tool for assessing the interior structure of complex targets. For these methods, significantly enhanced spatial resolution is obtained if the pulse is coded, for example using a linearly changing frequency during the pulse duration. Such pulses have a time-dependent spectral structure. Interpretation of the backscatter from targets is, therefore, complicated if the scattering is frequency-dependent. While analytic models are well established for steady sinusoidal excitations applied to simple shapes such as spheres, such models do not generally exist for temporally evolving excitations. Therefore, models are developed in the current paper for handling such signals so that the properties of the targets can be quantitatively evaluated while maintaining very high spatial resolution. Laboratory measurements on simple shapes are used to confirm the validity of the models.

Keywords: linear FM chirp, time-dependent acoustic scattering, ultrasonic remote sensing, ultrasonic scattering

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Authors: Zoran Jovanovic, Zoran Masonicic, S. Dragutinovic, Z. Sakota

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In this paper, results concerning flame propagation of various fuels in a particular combustion chamber with four tilted valves were elucidated. Flame propagation was represented by the evolution of spatial distribution of temperature in various cut-planes within combustion chamber while the flame front location was determined by dint of zones with maximum temperature gradient. The results presented are only a small part of broader on-going scrutinizing activity in the field of multidimensional modeling of reactive flows in combustion chambers with complicated geometries encompassing various models of turbulence, different fuels and combustion models. In the case of turbulence two different models were applied i.e. standard k-ε model of turbulence and k-ξ-f model of turbulence. In this paper flame propagation results were analyzed and presented for two different hydrocarbon fuels, such as CH4 and C8H18. In the case of combustion all differences ensuing from different turbulence models, obvious for non-reactive flows are annihilated entirely. Namely the interplay between fluid flow pattern and flame propagation is invariant as regards turbulence models and fuels applied. Namely the interplay between fluid flow pattern and flame propagation is entirely invariant as regards fuel variation indicating that the flame propagation through unburned mixture of CH4 and C8H18 fuels is not chemically controlled.

Keywords: automotive flows, flame propagation, combustion modelling, CNG

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Authors: A. Hamza, H. Kathyayini, N. Nagaraju

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Aluminophosphates, both amorphous and crystalline materials find applications as adsorbents, ceramics, and pigments and as catalysts/catalyst supports in organic fine chemical synthesis. Most of the applications are varied depending on the type of metal incorporated, particle size, surface area, porosity and morphology of aluminophosphate. The porous and surface properties of these materials are normally fine-tuned by adopting various preparation methodologies. Numerous crystalline microporous and mesoporous aluminophosphates and metal-aluminophosphates have been reported in literature, in which the synthesis has been carried out by using structure directing organic molecules/surfactants. In present work, amorphous aluminophosphate (AlP) and metal-aluminophosphates MAlP (M = Cu, Zn, Cr, Fe, Ce and Zr) and their mixed forms M-1M2AlP are prepared under a typical precipitation condition, i.e. at low temperature in order to keep the Von-Weirmann relative super saturation of the precipitating medium and obtain small size precipitate particles. These materials are prepared without using any surfactants. All materials are thoroughly characterised for surface and bulk properties by N2 adsorption-desorption technique, XRD, FT-IR, TG and SEM. The materials are also analysed for the amount and the strength of their surface acid sites, by NH3-TPD and CO2-TPD techniques respectively. All the materials prepared in the work are investigated for their catalytic activity in following applications in the synthesis of industrially important Jasminaldehyde via, aldol condensation of n-heptanal and benzaldehyde, in the synthesis of biologically important chalcones by Claisen-shmidth condensation of benzaldehyde and substituted chalcones. The effect of the amount of the catalysts, duration of the reaction, temperature of the reaction, molar ratio of the reactants has been studied. The porosity of pure aluminophosphate is found to be changed significantly by the incorporation of transition metals during preparation of aluminophosphate. The pore size increased from microporous to mesoporous and finally to macroporous by following order of metals Cu = Zn < Cr < Ce < Fe = Zr. The change in surface area and porosity of double metal-aluminophosphates depended on the concentration of both the metals. The acidity of aluminophosphate is either increased or decreased which depended on the type and valence of metals loaded. A good number of basic sites are created in metal-aluminophosphates irrespective of the metals used. A maximum catalytic activity for synthesis of both jasminaldehyde and chalcone is obtained by FeAlP as catalysts; these materials are characterized by decreased strength and concentration of acidic sites with optimum level basic sites.

Keywords: amorphous metal-aluminophosphates, surface properties, acidic-basic properties, Aldol, Claisen-Shmidth condensation, jasminaldehyde, chalcone

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Authors: V. E. Messerle, A. L. Mosse, O. A. Lavrichshev, A. N. Nikonchuk, A. B. Ustimenko

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One of the most serious environmental problems today is pollution by biomedical waste (BMW), which in most cases has undesirable properties such as toxicity, carcinogenicity, mutagenicity, fire. Sanitary and hygienic survey of typical solid BMW, made in Belarus, Kazakhstan, Russia and other countries shows that their risk to the environment is significantly higher than that of most chemical wastes. Utilization of toxic BMW requires use of the most universal methods to ensure disinfection and disposal of any of their components. Such technology is a plasma technology of BMW processing. To implement this technology a thermodynamic analysis of the plasma processing of BMW was fulfilled and plasma-box furnace was developed. The studies have been conducted on the example of the processing of bone. To perform thermodynamic calculations software package Terra was used. Calculations were carried out in the temperature range 300 - 3000 K and a pressure of 0.1 MPa. It is shown that the final products do not contain toxic substances. From the organic mass of BMW synthesis gas containing combustible components 77.4-84.6% was basically produced, and mineral part consists mainly of calcium oxide and contains no carbon. Degree of gasification of carbon reaches 100% by the temperature 1250 K. Specific power consumption for BMW processing increases with the temperature throughout its range and reaches 1 kWh/kg. To realize plasma processing of BMW experimental installation with DC plasma torch of 30 kW power was developed. The experiments allowed verifying the thermodynamic calculations. Wastes are packed in boxes weighing 5-7 kg. They are placed in the box furnace. Under the influence of air plasma flame average temperature in the box reaches 1800 OC, the organic part of the waste is gasified and inorganic part of the waste is melted. The resulting synthesis gas is continuously withdrawn from the unit through the cooling and cleaning system. Molten mineral part of the waste is removed from the furnace after it has been stopped. Experimental studies allowed determining operating modes of the plasma box furnace, the exhaust gases was analyzed, samples of condensed products were assembled and their chemical composition was determined. Gas at the outlet of the plasma box furnace has the following composition (vol.%): CO - 63.4, H2 - 6.2, N2 - 29.6, S - 0.8. The total concentration of synthesis gas (CO + H2) is 69.6%, which agrees well with the thermodynamic calculation. Experiments confirmed absence of the toxic substances in the final products.

Keywords: biomedical waste, box furnace, plasma torch, processing, synthesis gas

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Authors: H. Arzani, Z. Arzani

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Every piece of rangeland has a different set of physical and biological characteristics. This requires the manager to synthesis various information for regular monitoring to define changes trend to get wright decision for sustainable management. So range managers need to use computerized technologies to monitor rangeland, and select. The best management practices. There are four examples of computerized technologies that can benefit sustainable management: (1) Photographic method for cover measurement: The method was tested in different vegetation communities in semi humid and arid regions. Interpretation of pictures of quadrats was done using Arc View software. Data analysis was done by SPSS software using paired t test. Based on the results, generally, photographic method can be used to measure ground cover in most vegetation communities. (2) GPS application for corresponding ground samples and satellite pixels: In two provinces of Tehran and Markazi, six reference points were selected and in each point, eight GPS models were tested. Significant relation among GPS model, time and location with accuracy of estimated coordinates was found. After selection of suitable method, in Markazi province coordinates of plots along four transects in each 6 sites of rangelands was recorded. The best time of GPS application was in the morning hours, Etrex Vista had less error than other models, and a significant relation among GPS model, time and location with accuracy of estimated coordinates was found. (3) Application of satellite data for rangeland monitoring: Focusing on the long term variation of vegetation parameters such as vegetation cover and production is essential. Our study in grass and shrub lands showed that there were significant correlations between quantitative vegetation characteristics and satellite data. So it is possible to monitor rangeland vegetation using digital data for sustainable utilization. (4) Rangeland suitability classification with GIS: Range suitability assessment can facilitate sustainable management planning. Three sub-models of sensitivity to erosion, water suitability and forage production out puts were entered to final range suitability classification model. GIS was facilitate classification of range suitability and produced suitability maps for sheep grazing. Generally digital computers assist range managers to interpret, modify, calibrate or integrating information for correct management.

Keywords: computer, GPS, GIS, remote sensing, photographic method, monitoring, rangeland ecosystem, management, suitability, sheep grazing

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Authors: Devon Brown, Liu Chunmei

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This paper will present an analysis as part of the researchers dissertation topic focusing on the intersection of affective and analytical directed acyclic graphs (DAGs) in the context of Decision Support Systems (DSS). The researcher’s work involves analyzing decision theory models like Affective and Bayesian Decision theory models and how they could be implemented under an Affective Computing Framework using Information Fusion and Human-Centered Design. Additionally, the researcher is beginning research on an Affective-Analytic Decision Framework (AADF) model for their dissertation research and are looking to merge logic and analytic models with empathetic insights into affective DAGs. Data-collection efforts begin Fall 2024 and in preparation for the efforts this paper looks to analyze previous research in this area and introduce the AADF framework and propose conceptual models for consideration. For this paper, the research emphasis is placed on analyzing Bayesian networks and Markov models which offer probabilistic techniques during uncertainty in decision-making. Ideally, including affect into analytic models will ensure algorithms can increase user trust with algorithms by including emotional states and the user’s experience with the goal of developing emotionally intelligent A.I. systems that can start to navigate the complex fabric of human emotion during decision-making.

Keywords: decision support systems, explainable AI, HCAI techniques, affective-analytical decision framework

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Authors: Meral Tuncbilek, Duygu Sac, Irem Durmaz, Rengul Cetin Atalay

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Nucleoside analogs are a pharmacologically diverse family that includes cytotoxic compounds, antiviral agents, and immunosuppressive molecules. Purine nucleoside derivatives such as fludarabine, cladribine, and pentostatin are significant drugs used in chemotherapy for the treatment of solid tumors and hematological malignancies. In this study, we synthesized novel purine ribonucleoside analogs containing a 4-(4-substituted phenylsulfonyl) piperazine in the substituent at N6- and O-substituted sulfonyl group at 5’-position as putative cytotoxic agents. The newly obtained compounds were then characterized for their cytotoxicity in human cancer cell lines. The 5’, 6-disubstituted 9-(β-D-ribofuranosyl)purine derivatives (44-67) were readily obtained from commercially available inosine in seven steps in very cost effective synthesis approach. The newly synthesized compounds were first evaluated for their anti-tumor activities against human liver (Huh7), colon (HCT116) and breast (MCF7) carcinoma cell lines. The IC50 values were in micromolar concentrations with 5’, 6-disubstituted purine nucleoside derivatives. Time-dependent IC50 values for each molecule were also calculated in comparison with known cytotoxic agents Camptothecin (CPT), 5-Fluorouracil (5-FU), Cladribine, Pentostatine and Fludarabine. N6-(4-trifluoromethyl phenyl) / N6-(4-bromophenyl) and 5’-O-(4-methoxybenzene sulfonyl) / 5’-O-(benzenesulfonyl) derivatives 54, 64 displayed the best cytotoxic activity with IC50 values of 8.8, 7 µM against MCF7 cell line. The N6-(4-methylphenyl) analog 50 was also very active (IC50= 10.7 μM) against HCT116 cell line. Furthermore, compound 64 had a better cytotoxic activity than the known cell growth inhibitors 5-FU and Fludarabine on Huh7 (1.5 vs 30.7, 29.9 μM for 5-FU and Fludarabine).

Keywords: cytotoxic activity, Huh7, HCT116, MCF7, nucleoside, synthesis

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Authors: Yelena Agranovich, Larissa Ageyeva, Aigul Syzdykbayeva, Violetta Tyan

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The modernization of the education system in the Republic of Kazakhstan is aimed at improving the quality of teacher training and enhancing key competencies among teachers. The current professional standard ‘Teacher’ defines the general characteristics of teachers’ activities, key competencies, and criteria according to relevant qualification categories structured on the principle of progression, thereby enabling Continuous Professional Development (CPD). The essence of CPD lies in the constant integration of new knowledge and skills that help teachers adapt to changes in the education system, in technologies, and teaching methods. This developmental process enables teachers to stay updated on recent scientific achievements, innovations, and modern pedagogical practices. Continuous learning helps teachers remain flexible and open to new developments, creating conditions for improving educational quality and fostering students' personal growth. This study aims to address the following objectives: analysis of international CPD practices, identification of conceptual foundations, and investigation of CPD implementation mechanisms in Kazakhstan. The core principles of CPD are identified as longitudinality, systematicity, and fragmentation. CPD implementation is based on various theoretical approaches: axiological, systemic, competency-based, activity-based, and learner-centered. The study analyzes leading models of teacher CPD, with a target sample that includes countries such as Australia, Japan, South Korea, England, Singapore, Sweden, Finland, and Kazakhstan. The research methods include analysis (comparative, historical, content analysis, systematic), case studies of CPD models, and synthesis and systematization of scientific data. As research results, the mechanisms for CPD implementation in Kazakhstan will be identified, along with further perspectives on transforming resources within the teacher professional development system. In comparing CPD models from various countries, it is noted that teacher CPD in the Republic of Kazakhstan: (1) is implemented through educational programs, professional development courses, teacher certification, professional networks, in-school professional development, self-education, and self-assessment; (2) includes the development of pedagogical values and competencies (tolerance, inclusivity, communication, critical thinking, creativity, reflection, etc.); (3) is carried out based on traditional forms (professional development courses, retraining) and informal forms (self-learning, self-development, experience sharing and exchange). Further research will focus on creating a digital ecosystem for teacher CPD, based on an educational platform that facilitates individualized professional development pathways for teachers (competency diagnostics, course selection, and a methodological system of course and post-course support for teachers).

Keywords: continuous professional development, CPD models, professional development, professional upgrading, teacher, teacher training

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Authors: Francisco Vidal Vázquez, Pekka Simell, Christian Frilund, Matti Reinikainen, Ilkka Hiltunen, Tim Böltken, Benjamin Andris, Paolo Piermartini

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Carbon capture and utilization (CCU) are one of the key topics in mitigation of CO2 emissions. There are many different technologies that are applied for the production of diverse chemicals from CO2 such as synthetic natural gas, Fischer-Tropsch products, methanol and polymers. Power-to-Gas and Power-to-Liquids concepts arise as a synergetic solution for storing energy and producing value added products from the intermittent renewable energy sources and CCU. VTT is a research and technology development company having energy in transition as one of the key focus areas. VTT has extensive experience in piloting and upscaling of new energy and chemical processes. Recently, VTT has developed and commissioned a Mobile Synthesis Unit (MOBSU) in close collaboration with INERATEC, a spin-off company of Karlsruhe Institute of Technology (KIT, Germany). The MOBSU is a multipurpose synthesis unit for CO2 upgrading to energy carriers and chemicals, which can be transported on-site where CO2 emission and renewable energy are available. The MOBSU is initially used for production of fuel compounds and chemical intermediates by combination of two consecutive processes: reverse Water-Gas Shift (rWGS) and Fischer-Tropsch synthesis (FT). First, CO2 is converted to CO by high-pressure rWGS and then, the CO and H2 rich effluent is used as feed for FT using an intensified reactor technology developed and designed by INERATEC. Chemical equilibrium of rWGS reaction is not affected by pressure. Nevertheless, compression would be required in between rWGS and FT in the case when rWGS is operated at atmospheric pressure. This would also require cooling of rWGS effluent, water removal and reheating. For that reason, rWGS is operated using precious metal catalyst in the MOBSU at similar pressure as FT to simplify the process. However, operating rWGS at high pressures has also some disadvantages such as methane and carbon formation, and more demanding specifications for materials. The main parts of FT module are an intensified reactor, a hot trap to condense the FT wax products, and a cold trap to condense the FT liquid products. The FT synthesis is performed using cobalt catalyst in a novel compact reactor technology with integrated highly-efficient water evaporation cooling cycle. The MOBSU started operation in November 2016. First, the FT module is tested using as feedstock H2 and CO. Subsequently, rWGS and FT modules are operated together using CO2 and H2 as feedstock of ca. 5 Nm3/hr total flowrate. On spring 2017, The MOBSU unit will be integrated together with a direct air capture (DAC) of CO2 unit, and a PEM electrolyser unit at Lappeenranta University of Technology (LUT) premises for demonstration of the SoletAir concept. This would be the first time when synthetic fuels are produced by combination of DAC unit and electrolyser unit which uses solar power for H2 production.

Keywords: CO2 utilization, demonstration, Fischer-Tropsch synthesis, intensified reactors, reverse water-gas shift

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Authors: Jessemyn Modiini, Timothy Lynar, Elena Sitnikova

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We present a novel enhanced compartmental model for malware spread analysis in cyber security. This paper applies cyber security data features to epidemiological compartmental models to model the infectious potential of malware. Compartmental models are most efficient for calculating the infectious potential of a disease. In this paper, we discuss and profile epidemiologically relevant data features from a Domain Name System (DNS) dataset. We then apply these features to epidemiological compartmental models to network traffic features. This paper demonstrates how epidemiological principles can be applied to the novel analysis of key cybersecurity behaviours and trends and provides insight into threat modelling above that of kill-chain analysis. In applying deterministic compartmental models to a cyber security use case, the authors analyse the deficiencies and provide an enhanced stochastic model for cyber epidemiology. This enhanced compartmental model (SUEICRN model) is contrasted with the traditional SEIR model to demonstrate its efficacy.

Keywords: cybersecurity, epidemiology, cyber epidemiology, malware

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Authors: Pattra Pukdeekiat, Siriluk Ruangrungrote

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This work was originated to precisely determine direct solar radiation by using atmospheric physics models since the accurate prediction of solar radiation is necessary and useful for solar energy applications including atmospheric research. The possible models and techniques for a calculation of regional direct solar radiation were challenging and compulsory for the case of unavailable instrumental measurement. The investigation was mathematically governed by six astronomical parameters i.e. declination (δ), hour angle (ω), solar time, solar zenith angle (θz), extraterrestrial radiation (Iso) and eccentricity (E0) along with two atmospheric parameters i.e. air mass (mr) and dew point temperature at Bangna meteorological station (13.67° N, 100.61° E) in Bangkok, Thailand. Analyses of five models of solar radiation determination with the assumption of clear sky were applied accompanied by three statistical tests: Mean Bias Difference (MBD), Root Mean Square Difference (RMSD) and Coefficient of determination (R2) in order to validate the accuracy of obtainable results. The calculated direct solar radiation was in a range of 491-505 Watt/m2 with relative percentage error 8.41% for winter and 532-540 Watt/m2 with relative percentage error 4.89% for summer 2014. Additionally, dataset of seven continuous days, representing both seasons were considered with the MBD, RMSD and R2 of -0.08, 0.25, 0.86 and -0.14, 0.35, 3.29, respectively, which belong to Kumar model for winter and CSR model for summer. In summary, the determination of direct solar radiation based on atmospheric models and empirical equations could advantageously provide immediate and reliable values of the solar components for any site in the region without a constraint of actual measurement.

Keywords: atmospheric physics models, astronomical parameters, atmospheric parameters, clear sky condition

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