Search results for: wall reaction

Authors: Natan C. G. Silva, Carlos A. C. Girao Neto, Marcele M. S. Vasconcelos, Luciana R. B. Goncalves, Maria Valderez P. Rocha

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Galactooligosaccharides (GOS) are sugars with prebiotic function that can be synthesized chemically or enzymatically, and this last one can be promoted by the action of β-galactosidases. In addition to favoring the transgalactosylation reaction to form GOS, these enzymes can also catalyze the hydrolysis of lactose. A highly studied type of GOS is lactulose because it presents therapeutic properties and is a health promoter. Among the different raw materials that can be used to produce lactulose, whey stands out as the main by-product of cheese manufacturing, and its discarded is harmful to the environment due to the residual lactose present. Therefore, its use is a promising alternative to solve this environmental problem. Thus, lactose from whey is hydrolyzed into glucose and galactose by β-galactosidases. However, in order to favor the transgalactosylation reaction, the medium must contain fructose, due this sugar reacts with galactose to produce lactulose. Then, the glucose-isomerase enzyme can be used for this purpose, since it promotes the isomerization of glucose into fructose. In this scenario, the aim of the present work was first to develop β-galactosidase biocatalysts of Kluyveromyces lactis and to apply it in the integrated reactions of hydrolysis, isomerization (with the glucose-isomerase from Streptomyces murinus) and transgalactosylation reaction, using whey as a substrate. The immobilization of β-galactosidase in chitosan previously functionalized with 0.8% glutaraldehyde was evaluated using different enzymatic loads (2, 5, 7, 10, and 12 mg/g). Subsequently, the hydrolysis and transgalactosylation reactions were studied and conducted at 50°C, 120 RPM for 20 minutes. In parallel, the isomerization of glucose into fructose was evaluated under conditions of 70°C, 750 RPM for 90 min. After, the integration of the three processes for the production of lactulose was investigated. Among the evaluated loads, 7 mg/g was chosen because the best activity of the derivative (44.3 U/g) was obtained, being this parameter determinant for the reaction stages. The other parameters of immobilization yield (87.58%) and recovered activity (46.47%) were also satisfactory compared to the other conditions. Regarding the integrated process, 94.96% of lactose was converted, achieving 37.56 g/L and 37.97 g/L of glucose and galactose, respectively. In the isomerization step, conversion of 38.40% of glucose was observed, obtaining a concentration of 12.47 g/L fructose. In the transgalactosylation reaction was produced 13.15 g/L lactulose after 5 min. However, in the integrated process, there was no formation of lactulose, but it was produced other GOS at the same time. The high galactose concentration in the medium probably favored the reaction of synthesis of these other GOS. Therefore, the integrated process proved feasible for possible production of prebiotics. In addition, this process can be economically viable due to the use of an industrial residue as a substrate, but it is necessary a more detailed investigation of the transgalactosilation reaction.

Keywords: beta-galactosidase, glucose-isomerase, galactooligosaccharides, lactulose, whey

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Authors: Shangerganesh Lingeshwaran

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In this presentation, we have performed numerical simulations for a reaction-diffusion equation with various nonlinear density-dependent diffusion operators and proliferation functions. The mathematical model represented by parabolic partial differential equation is considered to study the invasion of gliomas (the most common type of brain tumors) and to describe the growth of cancer cells and response to their treatment. The unknown quantity of the given reaction-diffusion equation is the density of cancer cells and the mathematical model based on the proliferation and migration of glioma cells. A standard Galerkin finite element method is used to perform the numerical simulations of the given model. Finally, important observations on the each of nonlinear diffusion functions and proliferation functions are presented with the help of computational results.

Keywords: glioma invasion, nonlinear diffusion, reaction-diffusion, finite eleament method

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Authors: Anders Schou Simonsen, Kim Sorensen, Thomas Condra

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Wet scrubbers are used for flue gas desulfurization by injecting water directly into the flue gas stream from a set of sprayers. The water droplets will flow freely inside the scrubber, and flow down along the scrubber walls as a thin wall film while reacting with the gas phase to remove SO₂. This complex multiphase phenomenon can be divided into three main contributions: the continuous gas phase, the liquid droplet phase, and the liquid wall film phase. This study proposes a complete model, where all three main contributions are taken into account and resolved using OpenFOAM for the continuous gas phase, and MATLAB for the liquid droplet and wall film phases. The 3D continuous gas phase is composed of five species: CO₂, H₂O, O₂, SO₂, and N₂, which are resolved along with momentum, energy, and turbulence. Source terms are present for four species, energy and momentum, which are affecting the steady-state solution. The liquid droplet phase experiences breakup, collisions, dynamics, internal chemistry, evaporation and condensation, species mass transfer, energy transfer and wall film interactions. Numerous sub-models have been implemented and coupled to realise the above-mentioned phenomena. The liquid wall film experiences impingement, acceleration, atomization, separation, internal chemistry, evaporation and condensation, species mass transfer, and energy transfer, which have all been resolved using numerous sub-models as well. The continuous gas phase has been coupled with the liquid phases using source terms by an approach, where the two software packages are couples using a link-structure. The complete CFD model has been verified using 16 experimental tests from an existing scrubber installation, where a gradient-based pattern search optimization algorithm has been used to tune numerous model parameters to match the experimental results. The CFD model needed to be fast for evaluation in order to apply this optimization routine, where approximately 1000 simulations were needed. The results show that the complex multiphase phenomena governing wet scrubbers can be resolved in a single model. The optimization routine was able to tune the model to accurately predict the performance of an existing installation. Furthermore, the study shows that a coupling between OpenFOAM and MATLAB is realizable, where the data and source term exchange increases the computational requirements by approximately 5%. This allows for exploiting the benefits of both software programs.

Keywords: desulfurization, discrete phase, scrubber, wall film

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Authors: Allah Bakhsh Javid, Ali Mashayekh-Salehi, Fatemeh Davardoost

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This study presents the preparation, characterization and catalytic activity of a novel natural mineral-based catalyst for destructive adsorption of tetracycline (TTC) as water emerging compounds. Degradation potential of raw and calcined magnetite catalyst was evaluated at different experiments situations such as pH, catalyst dose, reaction time and pollutant concentration. Calcined magnetite attained greater catalytic potential than the raw ore in the degradation of tetracycline, around 69% versus 3% at reaction time of 30 min and TTC aqueous solution of 50 mg/L, respectively. Complete removal of TTC could be obtained using 2 g/L calcined nanoparticles at reaction time of 60 min. The removal of TTC increased with the increase in solution temperature. Accordingly, considering its abundance in nature together with its very high catalytic potential, calcined pyrite is a promising and reliable catalytic material for destructive decomposition for catalytic decomposition and mineralization of such pharmaceutical compounds as TTC in water and wastewater.

Keywords: catalytic degradation, tetracycline, pyrite, emerging pollutants

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Authors: Ameur Soukaina, Zeroual Abdellah, Mazoir Noureddine

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Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement.

Keywords: cycloaddition, DFT, ELF, MEDT, parr, stereoselectivité

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Authors: Ismail Seckin Cardakli, Mustafa Engin Kocadagistan, Ersin Arslan

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In this study, mechanochemical behaviour of aluminium - boron oxide - melamine ternary system was investigated by high energy ball milling. According to the reaction Al + B₂O₃ = Al₂O₃ + B, stochiometric amount of aluminium and boron oxide with melamine up to ten percent of total weight was used in the experiments. The powder characterized by X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FT-IR) and Scanning Electron Microscopy (SEM) after leaching of product by 1M HCl acid. Results show that mechanically induced self-sustaining reaction (MSR) between aluminium and boron oxide takes place after four hours high energy ball milling. Al₂O₃/h-BN composite powder is obtained as the product of aluminium - boron oxide - melamine ternary system.

Keywords: high energy ball milling, hexagonal boron nitride, mechanically induced self-sustaining reaction, melamine

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Authors: Li Ni, Pen ManMan, Li KenLi

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Clustering is an intensive research for some years because of its multifaceted applications, such as biology, information retrieval, medicine, business and so on. The expectation maximization (EM) is a kind of algorithm framework in clustering methods, one of the ten algorithms of machine learning. Traditionally, optimization of objective function has been the standard approach in EM. Hence, research has investigated the utility of evolutionary computing and related techniques in the regard. Chemical Reaction Optimization (CRO) is a recently established method. So the property embedded in CRO is used to solve optimization problems. This paper presents an algorithm framework (EM-CRO) with modified CRO operators based on EM cluster problems. The hybrid algorithm is mainly to solve the problem of initial value sensitivity of the objective function optimization clustering algorithm. Our experiments mainly take the EM classic algorithm:k-means and fuzzy k-means as an example, through the CRO algorithm to optimize its initial value, get K-means-CRO and FKM-CRO algorithm. The experimental results of them show that there is improved efficiency for solving objective function optimization clustering problems.

Keywords: chemical reaction optimization, expection maimization, initia, objective function clustering

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Authors: Nageeb A. H. Haroun, Sabyasachi Mondal, Precious Sibanda

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The effects of thermal radiation, Soret and Dufour parameters on mixed convection and nanofluid flow over a stretching sheet in the presence of a magnetic field are investigated. The flow is subject to temperature dependent viscosity and a chemical reaction parameter. It is assumed that the nanoparticle volume fraction at the wall may be actively controlled. The physical problem is modelled using systems of nonlinear differential equations which have been solved numerically using a spectral relaxation method. In addition to the discussion on heat and mass transfer processes, the velocity, nanoparticles volume fraction profiles as well as the skin friction coefficient are determined for different important physical parameters. A comparison of current findings with previously published results for some special cases of the problem shows an excellent agreement.

Keywords: non-isothermal wedge, thermal radiation, nanofluid, magnetic field, soret and dufour effects

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Authors: Miguel Angel Calvo Salve

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Building enclosures and façades not only have an aesthetic component they must also ensure thermal comfort and improve the acoustics and air quality in buildings. The role of facades design, its assemblies, and construction are key in developing a greener future in architecture. This research and study focus on the design of a multi-leaves building envelope, with a self-supporting wall of granite slabs. The study will demonstrate the advantages of its use in compare with the hanging stone veneer in a vented cladding system. Using the Design of the School of Music and Theatre of the Atlantic Area in Spain as a case study where the multi-leaves enclosure system consists in a self-supported outer leaf of large granite slabs of 15cm. of thickness, a vent cavity with thermal isolation, a brick wall, and a series of internal layers. The methodology used were simulations and data collected in building. The advantages of the self-supporting wall of granite slabs in the outer leaf (15cm). compared with a hanging stone veneer in a vented cladding system can summarize the goals as follows: Using the stone in more natural way, by compression. The weight of the stone slabs goes directly to a strip-footing and don't overload the reinforced concrete structure of the building. The weight of the stone slabs provides an external aerial soundproofing, preventing the sound transmission to the structure. The thickness of the stone slabs is enough to provide the external waterproofing of the building envelope. The self-supporting system with minimum anchorages allows having a continuous and external thermal isolation without thermal bridges. The thickness of ashlars masonry provides a thermal inertia that balances the temperatures between day and night in the external thermal insulation layer. The absence of open joints gives the quality of a continuous envelope transmitting the sensations of the stone, the heaviness in the facade, the rhythm of the music and the sequence of the theatre. The main cost of stone due his bigger thickness is more than compensated with the reduction in assembly costs. Don´t need any substructure systems for hanging stone veneers.

Keywords: self-supporting wall, stone cladding systems, hanging veneer cladding systems, sustainability of facade systems

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Authors: Mohammad Heidari

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In this paper a method for high strength steel is proposed of residual stresses in autofrettaged tubes by combination of artificial neural networks is presented. Many different thick walled cylinders that were subjected to different conditions were studied. At first, the residual stress is calculated by analytical solution. Then by changing of the parameters that influenced in residual stresses such as percentage of autofrettage, internal pressure, wall ratio of cylinder, material property of cylinder, bauschinger and hardening effect factor, a neural network is created. These parameters are the input of network. The output of network is residual stress. Numerical data, employed for training the network and capabilities of the model in predicting the residual stress has been verified. The output obtained from neural network model is compared with numerical results, and the amount of relative error has been calculated. Based on this verification error, it is shown that the radial basis function of neural network has the average error of 2.75% in predicting residual stress of thick wall cylinder. Further analysis of residual stress of thick wall cylinder under different input conditions has been investigated and comparison results of modeling with numerical considerations shows a good agreement, which also proves the feasibility and effectiveness of the adopted approach.

Keywords: thick walled cylinder, residual stress, radial basis, artificial neural network

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Authors: Fatima Ammari, Meriem Chenouf

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Synthesis of gold nanoparticles (AuNPs) has attracted much attention since the pioneering discovery of the high catalytic activity of supported gold nanoparticles in the reaction of CO oxidation at low temperature. In this research field, we used montmorillonite pre-acidified under gentle conditions for AuNPs stabilization; using different loading percentage 1, 2 and 5%. The gold nanoparticles were obtained using chemical reduction method using NaBH4 as reductant agent. The obtained gold nanoparticles stabilized in acid-activated montmorillonite were used as catalysts for reduction of 4-nitrophenol to aminophenol with sodium borohydride at room temperature The UV-Vis results confirm directly the gold nanaoparticles formation. The XRD N2 adsorption and MET results showed the formation of gold nanoparticles in the pores of preacidified montmorillonite with an average size of 5.7nm. The reduction reaction of 4-nitrophenol into 4-aminophenol with NaBH4 catalyzed by Au°-montmorillonite catalyst exhibits remarkably a high activity; the reaction was completed within 4.5min.

Keywords: gold, acid-activated montmorillonite, nanoparticles, 4-nitrophenol

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Authors: Manju Verma, Parag A. Deshpande

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Electronic structure calculations of hydrogen terminated metal-porphyrin graphene were carried out to explore the catalytic activity for CO2 hydration reaction. A ruthenium atom was substituted in place of carbon atom of graphene and ruthenium chelated carbon atoms were replaced by four nitrogen atoms in metal-porphyrin graphene system. Ruthenium atom created the active site for CO2 hydration reaction. Ruthenium-porphyrin graphene followed the mechanism of carbonic anhydrase enzyme for CO2 conversion to HCO3- ion. CO2 hydration reaction over ruthenium-porphyrin graphene proceeded via the elementary steps: OH- formation from H2O dissociation, CO2 bending in presence of nucleophilic attack of OH- ion, HCO3- ion formation from proton migration, HCO3- ion desorption by H2O addition. Proton transfer to yield HCO3- ion was observed as a rate limiting step from free energy landscape.

Keywords: ruthenium-porphyrin graphene, CO2 hydration, carbonic anhydrase, heterogeneous catalyst, density functional theory

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Authors: Aihong Zhao, Priya Sastry, Mark L Field, Mohamad Bashir, Arvind Singh, David Richens

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Objectives: Intramural haematoma (IMH) is one of the pathologies, along with acute aortic dissection, that present as Acute Aortic Syndrome (AAS). Evidence suggests that unlike aortic dissection, some intramural haematomas may regress with medical management. However, intramural haematomas have been traditionally managed like acute aortic dissections. Given that some of these pathologies may regress with conservative management, it would be useful to be able to identify which of these may not need high risk emergency intervention. A computational aortic model was used in this study to try and identify intramural haematomas with risk of progression to aortic dissection. Methods: We created a computational model of the aorta with luminal blood flow. Reports in the literature have identified 11 mm as the radial clot thickness that is associated with heightened risk of progression of intramural haematoma. Accordingly, haematomas of varying sizes were implanted in the modeled aortic wall to test this hypothesis. The model was exposed to physiological blood flows and the stresses and strains in each layer of the aortic wall were recorded. Results: Size and shape of clot were seen to affect the magnitude of aortic stresses. The greatest stresses and strains were recorded in the intima of the model. When the haematoma exceeded 10 mm in all dimensions, the stress on the intima reached breaking point. Conclusion: Intramural clot size appears to be a contributory factor affecting aortic wall stress. Our computer simulation corroborates clinical evidence in the literature proposing that IMH diameter greater than 11 mm may be predictive of progression. This preliminary report suggests finite element modelling of the aortic wall may be a useful process by which to examine putative variables important in predicting progression or regression of intramural haematoma.

Keywords: intramural haematoma, acute aortic syndrome, finite element analysis,

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Authors: Prasanthi Malapati, R. Reshma, Vijay Soni, Perumal Yogeeswari, Dharmarajan Sriram

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In the present study, we attempted to develop Mycobacterium tuberculosis (Mtb) inhibitors by exploring the pharmaceutically underexploited enzyme targets which are majorly involved in cell wall biosynthesis of mycobacteria. For this purpose, glutamate racemase (coded by MurI gene) was selected. This enzyme racemize L-glutamate to D-glutamate required for the construction of peptidoglycan in the bacterial cell wall synthesis process. Furthermore this enzyme is neither expressed nor its product, D-glutamate is normally found in mammals, and hence designing inhibitors against this enzyme will not affect the host system as well act as potential antitubercular drugs. A library of BITS in house compounds were screened against Mtb MurI enzyme. Based on docking score, interactions and synthetic feasibility one hit lead was identified. Further optimization of lead was attempted and its derivatives were synthesized. Forty eight derivatives of 2-phenylbenzo[d]oxazole and 2-phenylbenzo[d]thiazole were synthesized and evaluated for Mtb MurI inhibition study, in vitro activities against Mtb, cytotoxicity against RAW 264.7 cell line. Chemical derivatization of the lead resulted in compounds NR-1213 AND NR-1124 as the potent M. tuberculosis glutamate racemase inhibitors with IC50 of 4-5µM which are remarkable and were found to be non-cytotoxic. Molecular dynamics, dormant models and cardiotoxicity studies of the most active molecules are in process.

Keywords: cell wall biosynthesis, dormancy, glutamate racemase, tuberculosis

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Authors: S. Totong, P. Daorattanachai, N. Laosiripojana

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Lignin depolymerization into phenolic-based chemicals is an interesting process for utilizing and upgrading a benefit and value of lignin. In this study, the depolymerization reaction was performed to convert alkaline lignin into smaller molecule compounds. Fumed SiO₂ was used as a catalyst to improve catalytic activity in lignin decomposition. The important parameters in depolymerization process (i.e., reaction temperature, reaction time, etc.) were also investigated. In addition, gas chromatography with mass spectrometry (GC-MS), flame-ironized detector (GC-FID), and Fourier transform infrared spectroscopy (FT-IR) were used to analyze and characterize the lignin products. It was found that fumed SiO₂ catalyst led the good catalytic activity in lignin depolymerization. The main products from catalytic depolymerization were guaiacol, syringol, vanillin, and phenols. Additionally, metal supported on fumed SiO₂ such as Cu/SiO₂ and Ni/SiO₂ increased the catalyst activity in terms of phenolic products yield.

Keywords: alkaline lignin, catalytic, depolymerization, fumed SiO₂, phenolic-based chemicals

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Authors: Mohammadreza Akbari, Pooya Soleimani Besheli, Reza khalili, Sara Akbari, Davood Domiri Ganji

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In this symposium, our aims are accuracy, capabilities and power at solving of the complicate non-linear differential at the reaction chemical in the catalyst reactor (heterogeneous reaction). Our purpose is to enhance the ability of solving the mentioned nonlinear differential equations at chemical engineering and similar issues with a simple and innovative approach which entitled ‘’Akbari-Ganji's Method’’ or ‘’AGM’’. In this paper we solve many examples of nonlinear differential equations of chemical reactions and its investigate. The chemical reactor with the energy changing (non-isotherm) in two reactors of mixed and plug are separately studied and the nonlinear differential equations obtained from the reaction behavior in these systems are solved by a new method. Practically, the reactions with the energy changing (heat or cold) have an important effect on designing and function of the reactors. This means that possibility of reaching the optimal conditions of operation for the maximum conversion depending on nonlinear nature of the reaction velocity toward temperature, results in the complexity of the operation in the reactor. In this case, the differential equation set which governs the reactors can be obtained simultaneous solution of mass equilibrium and energy and temperature changing at concentration.

Keywords: new method (AGM), nonlinear differential equation, tubular and mixed reactors, catalyst bed

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Authors: Selim Kermasha

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A process for the synthesis of structured lipids (SLs) by the lipase-catalyzed interesterification of selected endogenous edible oils such as flaxseed oil (FO) and medium-chain triacylglyceols such as tricaprylin (TC) in non-conventional media (NCM), including organic solvent media (OSM) and solvent-free medium (SFM), was developed. The bioconversion yield of the medium-long-medium-type SLs (MLM-SLs were monitored as the responses with use of selected commercial lipases. In order to optimize the interesterification reaction and to establish a model system, a wide range of reaction parameters, including TC to FO molar ratio, reaction temperature, enzyme concentration, reaction time, agitation speed and initial water activity, were investigated to establish the a model system. The model system was monitored with the use of multiple response surface methodology (RSM) was used to obtain significant models for the responses and to optimize the interesterification reaction, on the basis of selected levels and variable fractional factorial design (FFD) with centre points. Based on the objective of each response, the appropriate level combination of the process parameters and the solutions that met the defined criteria were also provided by means of desirability function. The synthesized novel molecules were structurally characterized, using silver-ion reversed-phase high-performance liquid chromatography (RP-HPLC) atmospheric pressure chemical ionization-mass spectrophotometry (APCI-MS) analyses. The overall experimental findings confirmed the formation of dicaprylyl-linolenyl glycerol, dicaprylyl-oleyl glycerol and dicaprylyl-linoleyl glycerol resulted from the lipase-catalyzed interesterification of FO and TC.

Keywords: enzymatic interesterification, non-conventinal media, nutraceuticals, structured lipids

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Authors: Chrislaura Carmo, Luca Deiana, Mafalda Laranjo, Abilio Sobral, Armando Cordova

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Photodynamic therapy (PDT) is currently used for the treatment of malignancies and premalignant tumors. It is based on the capture of a photosensitizing molecule (PS) which, when excited by light at a certain wavelength, reacts with oxygen and generates oxidizing species (radicals, singlet oxygen, triplet species) in target tissues, leading to cell death. BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indaceno) derivatives are emerging as important candidates for photosensitizer in photodynamic therapy of cancer cells due to their high triplet quantum yield. Today these dyes are relevant molecules in photovoltaic materials and fluorescent sensors. In this study, it will be demonstrated the possibility that BODIPY can be covalently linked to thioglycolic acid through the click reaction. Thiol−ene click chemistry has become a powerful synthesis method in materials science and surface modification. The design of biobased allyl-terminated precursors with high renewable carbon content for the construction of the thiol-ene polymer networks is essential for sustainable development and green chemistry. The work aims to synthesize the BODIPY (10-(4-(allyloxy) phenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2',1'-f] [1,3,2] diazaborinin-4-ium-5-uide) and to click reaction with Thioglycolic acid. BODIPY was synthesized by the condensation reaction between aldehyde and pyrrole in dichloromethane, followed by in situ complexation with BF3·OEt2 in the presence of the base. Then it was functionalized with allyl bromide to achieve the double bond and thus be able to carry out the click reaction. The thiol−ene click was performed using DMPA (2,2-Dimethoxy-2-phenylacetophenone) as a photo-initiator in the presence of UV light (320–500 nm) in DMF at room temperature for 24 hours. Compounds were characterized by standard analytical techniques, including UV-Vis Spectroscopy, 1H, 13C, 19F NMR and mass spectroscopy. The results of this study will be important to link BODIPY to polymers through the thiol group offering a diversity of applications and functionalization. This new molecule can be tested as third-generation photosensitizers, in which the dye is targeted by antibodies or nanocarriers by cells, mainly in cancer cells, PDT and Photodynamic Antimicrobial Chemotherapy (PACT). According to our studies, it was possible to visualize a click reaction between allyl BODIPY and thioglycolic acid. Our team will also test the reaction with other thiol groups for comparison. Further, we will do the click reaction of BODIPY with a natural polymer linked with a thiol group. The results of the above compounds will be tested in PDT assays on various lung cancer cell lines.

Keywords: bodipy, click reaction, thioglycolic acid, allyl, thiol-ene click

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Authors: W. C. Bracken

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Given that concrete masonry walls are expected to experience shrinkage combined with thermal expansion and contraction, and in some cases even carbonation, throughout their service life, cracking is to be expected. However, after concrete masonry walls have been placed into service, originally anticipated and accounted for cracking is often misdiagnosed as a structural defect. Such misdiagnoses often result in or are used to support litigation. This paper begins by discussing the causes and types of anticipated cracking within concrete masonry walls followed by a discussion on the processes and analyses that exists for properly evaluating them and their significance. From here, the paper then presents a case of misdiagnosed concrete masonry cracking and the flawed logic employed to support litigation.

Keywords: concrete masonry, masonry wall cracking, structural defect, structural damage, construction defect, forensic investigation

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Authors: Amirhosein Moonesi Shabestary, Eckhard Krepper, Dirk Lucas

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The current PhD project comprises CFD-modeling and simulation of condensation and heat transfer inside horizontal pipes. Condensation plays an important role in emergency cooling systems of reactors. The emergency cooling system consists of inclined horizontal pipes which are immersed in a tank of subcooled water. In the case of an accident the water level in the core is decreasing, steam comes in the emergency pipes, and due to the subcooled water around the pipe, this steam will start to condense. These horizontal pipes act as a strong heat sink which is responsible for a quick depressurization of the reactor core when any accident happens. This project is defined in order to model all these processes which happening in the emergency cooling systems. The most focus of the project is on detection of different morphologies such as annular flow, stratified flow, slug flow and plug flow. This project is an ongoing project which has been started 1 year ago in Helmholtz Zentrum Dresden Rossendorf (HZDR), Fluid Dynamics department. In HZDR most in cooperation with ANSYS different models are developed for modeling multiphase flows. Inhomogeneous MUSIG model considers the bubble size distribution and is used for modeling small-scaled dispersed gas phase. AIAD (Algebraic Interfacial Area Density Model) is developed for detection of the local morphology and corresponding switch between them. The recent model is GENTOP combines both concepts. GENTOP is able to simulate co-existing large-scaled (continuous) and small-scaled (polydispersed) structures. All these models are validated for adiabatic cases without any phase change. Therefore, the start point of the current PhD project is using the available models and trying to integrate phase transition and wall condensing models into them. In order to simplify the idea of condensation inside horizontal tubes, 3 steps have been defined. The first step is the investigation of condensation inside a horizontal tube by considering only direct contact condensation (DCC) and neglect wall condensation. Therefore, the inlet of the pipe is considered to be annular flow. In this step, AIAD model is used in order to detect the interface. The second step is the extension of the model to consider wall condensation as well which is closer to the reality. In this step, the inlet is pure steam, and due to the wall condensation, a liquid film occurs near the wall which leads to annular flow. The last step will be modeling of different morphologies which are occurring inside the tube during the condensation via using GENTOP model. By using GENTOP, the dispersed phase is able to be considered and simulated. Finally, the results of the simulations will be validated by experimental data which will be available also in HZDR.

Keywords: wall condensation, direct contact condensation, AIAD model, morphology detection

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Authors: Durata Haciu, Ozgur Birer

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Zinc acetate solution is sonicated at high power in water and in ethanol in the absence and presence of various peroxides. In the absence of peroxides, the products are zinc oxide and layered hydroxy zinc acetate in water and in ethanol, respectively. Layered basic zinc acetate are prepared for the first time using sonochemical methods. The addition of peroxides alters the reaction mechanisms. In water, insoluble peroxides produce zinc oxides while the water soluble peroxide, i.e.hydrogen peroxide, completely destroyed the structure and casted a doubt on the accepted peroxide initiated mechanism of reactions. In ethanol,peroxide addition caused the reaction mechanism to change and some oxide formation is observed. The reaction mechanism is sensitive to water/ethanol amounts as well as the peroxide to zinc ion mole ratio.Thin zinc oxide wafers (ca. 30 nm) with band gaps of 3.24 eV were obtained.

Keywords: ultrasound, zinc oxide, hydroxy zinc acetate, fenton, peroxide initiation

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Authors: Attila Kiss, Erzsébet Némedi, Zoltán Naár

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Due to the rapidly growing number of conscious customers in the recent years, more and more people look for products with positive physiological effects which may contribute to the preservation of their health. In response to these demands Food Science Research Institute of Budapest develops and introduces into the market new functional foods of guaranteed positive effect that contain bioactive agents. New, efficient technologies are also elaborated in order to preserve the maximum biological effect of the produced foods. The main objective of our work was the development of new functional biscuits fortified with physiologically beneficial ingredients. Bakery products constitute the base of the food nutrients’ pyramid, thus they might be regarded as foodstuffs of the largest consumed quantity. In addition to the well-known and certified physiological benefits of lysine, as an essential amino acid, a series of antioxidant type compounds is formed as a consequence of the occurring Maillard-reaction. Progress of the evoked Maillard-reaction was studied by applying diverse sugars (glucose, fructose, saccharose, isosugar) and lysine at several temperatures (120-170°C). Interval of thermal treatment was also varied (10-30 min). The composition and production technologies were tailored in order to reach the maximum of the possible biological benefits, so as to the highest antioxidant capacity in the biscuits. Out of the examined sugar components, theextent of the Maillard-reaction-driven transformation of glucose was the most pronounced at both applied temperatures. For the precise assessment of the antioxidant activity of the products FRAP and DPPH methods were adapted and optimised. To acquire an authentic and extensive mechanism of the occurring transformations, Maillard-reaction products were identified, and relevant reaction pathways were revealed. GC-MS and HPLC-MS techniques were applied for the analysis of the 60 generated MRPs and characterisation of actual transformation processes. 3 plausible major transformation routes might have been suggested based on the analytical result and the deductive sequence of possible occurring conversions between lysine and the sugars.

Keywords: Maillard-reaction, lysine, antioxidant activity, GC-MS and HPLC-MS techniques

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Authors: Amir Sattari, Mac Panah, Naeim Rashidfarokhi

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To enhance the mixing of fluid in a rectangular enclosure with a circular inlet and outlet, an energy-efficient approach is further investigated through computational fluid dynamics (CFD). Particle image velocimetry (PIV) measurements help confirm that the pulsation of the inflow velocity improves the mixing performance inside the enclosure considerably without increasing energy consumption. In this study, multiple CFD simulations with different turbulent models were performed. The results obtained were compared with experimental PIV results. This study investigates small-scale representations of flow patterns in a ventilated rectangular room. The objective is to validate the concept of an energy-efficient ventilation strategy with improved thermal comfort and reduction of stagnant air inside the room. Experimental and simulated results confirm that through pulsation of the inflow velocity, strong secondary vortices are generated downstream of the entrance wall-jet. The pulsatile inflow profile promotes a periodic generation of vortices with stronger eddies despite a relatively low inlet velocity, which leads to a larger boundary layer with increased kinetic energy in the occupied zone. A real-scale study was not conducted; however, it can be concluded that a constant velocity inflow profile can be replaced with a lower pulsated flow rate profile while preserving the mixing efficiency. Among the turbulent CFD models demonstrated in this study, SST-kω is most advantageous, exhibiting a similar global airflow pattern as in the experiments. The detailed near-wall velocity profile is utilized to identify the wall-jet instabilities that consist of mixing and boundary layers. The SAS method was later applied to predict the turbulent parameters in the center of the domain. In both cases, the predictions are in good agreement with the measured results.

Keywords: CFD, PIV, pulsatile inflow, ventilation, wall-jet

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Authors: Giovanni Meloni

Abstract:

Recent results are presented from experiments carried out at the Advanced Light Source (ALS) at the Chemical Dynamics Beamline of Lawrence Berkeley National Laboratory using multiplexed synchrotron photoionization mass spectrometry. The reaction mixture and a buffer gas (He) are introduced through individually calibrated mass flow controllers into a quartz slow flow reactor held at constant pressure and temperature. The gaseous mixture effuses through a 650 μm pinhole into a 1.5 mm skimmer, forming a molecular beam that enters a differentially pumped ionizing chamber. The molecular beam is orthogonally intersected by a tunable synchrotron radiation produced by the ALS in the 8-11 eV energy range. Resultant ions are accelerated, collimated, and focused into an orthogonal time-of-flight mass spectrometer. Reaction species are identified by their mass-to-charge ratios and photoionization (PI) spectra. Comparison of experimental PI spectra with literature and/or simulated curves is routinely done to assure the identity of a given species. With the aid of electronic structure calculations, potential energy surface scans are performed, and Franck-Condon spectral simulations are obtained. Examples of these experiments are discussed, ranging from new intermediates characterization to reaction mechanisms elucidation and biofuels oxidation pathways identification.

Keywords: mass spectrometry, reaction intermediates, synchrotron photoionization, oxidation reactions

Procedia PDF Downloads 46

Authors: J. C. Cheng, Y. L. Tsay, Z. D. Chan, C. H. Yang

Abstract:

In this study the physical system under consideration is a three-dimensional (3-D) cabinet with arrays of block heat sources mounted on one of the walls of the cabinet. The block heat sources dissipate heat to the cabinet surrounding through the conjugate conduction and natural convection. The results illustrate that the difference in hot spot temperatures of the system (θH) for the situations with and without consideration of thermal interaction is higher for smaller Rayleigh number (Ra), and can be up to 94.73% as Ra=10^5. In addition, the heat transfer characteristics depends strongly on the dimensionless heat conductivity of cabinet wall (Kwf), heat conductivity of block (Kpf) and length of cabinet (Ax). The maximum reduction in θH is 70.01% when Kwf varies from 10 to 1000, and it is 30.07% for Ax from 0.5 to 1. While the hot spot temperature of system is not sensitive to the cabinet angle (Φ).

Keywords: block heat sources, 3-D cabinet, thermal interaction, heat transfer

Procedia PDF Downloads 532

Authors: Zhanzhao Fu, Chongyi Ling, Jinlan Wang

Abstract:

Water splitting and rechargeable air-based batteries are emerging as new renewable energy storage and conversion technologies. However, the discovery of suitable catalysts with high activity and low cost remains a great challenge. In this work, we report a single-atom trifunctional catalyst, namely Ti₃C₂O₂ supported single Pd atom (Pd1@Ti₃C₂O₂), for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). This catalyst is selected from 12 candidates and possesses low overpotentials of 0.22 V, 0.31 V and 0.34 V for the HER, OER and ORR, respectively, making it an excellent electrocatalyst for both overall water splitting and rechargeable air-based batteries. The superior OER and ORR performance originates from the optimal d band center of the supported Pd atom. Moreover, the excellent activity can be maintained even if the single Pd atoms aggregate into small clusters. This work offers new opportunities for advancing the renewable energy storage and conversion technologies and paves a new way for the development of multifunctional electrocatalysts.

Keywords: DFT, SACs, OER, ORR, HER

Procedia PDF Downloads 50

Authors: Musa H. Arslan

Abstract:

Strengthening of the existing seismically deficient reinforced concrete (RC) buildings is an important issue in earthquake prone regions. Addition of RC shear wall as infill or external walls into the structural system has been a commonly preferred strengthening technique since the Big Erzincan Earthquake occurred in Turkey, 1992. The newly added rigid infill walls act primarily as shear walls and relieve the non-ductile existing frames from being subjected to large shear demands providing that new RC inner or external walls are adequately anchored to the existing weak RC frame. The performance of the RC shear walls-RC weak frame connections by steel anchor dowels depends on some parameters such as compressive strength of the existing RC frame concrete, diameter and embedment length of anchored rebar, type of rebar, yielding stress of bar, properties of used chemicals, position of the anchor bars in RC. In this study, application problems of the steel anchor dowels have been checked with some field studies such as tensile test. Two different RC buildings which will be strengthened were selected, and before strengthening, some tests have been performed in the existing RC buildings. According to the field observation and experimental studies, if the concrete compressive strength is lower than 10 MPa, the performance of the anchors is reduced by 70%.

Keywords: anchor dowel, concrete, damage, reinforced concrete, shear wall, frame

Procedia PDF Downloads 343

Authors: N. Tavakoli Shirazi

Abstract:

This study investigates the effects of pipe-wall viscoelasticity on water hammer pressures. Tests have been conducted in a reservoir-pipe-valve system configured of a main viscoelastic pipeline and two short steel pipes placed upstream and downstream of the main pipe. Rapid closure of a manually operated valve at the downstream end generates water hammer. Experimental measurements at several positions along the pipeline have been collected from the papers. Computer simulations of the experiment have been performed and the results of runs with various options affecting the water hammer are provided and discussed. It is shown that the incorporation of viscoelastic pipe wall mechanical behavior in the hydraulic transient model contributes to a favorable fitting between numerical results and observed data.

Keywords: pipe system, PVC pipe, viscoelasticity, water hammer

Procedia PDF Downloads 440

Authors: Dina M. Abd El-Aty, D. Aman, E. G. Zaki, Heba M. Salem

Abstract:

A friendly environmental source of energy as hydrogen was produced by photo-hydrolysis of hydrogen storage material as sodium borohydride (NaBH4), which is non-toxic and stores a high percentage of hydrogen. The photoreaction was produced under visible light and nano-alumina as a catalyst. In this study, we use more economical and friendly environmental oil as a template to produce a nano-catalyst. The prepared catalyst was characterized by X-Ray diffraction, N2-adsorption-desorption, Fourier Transforms Infrared, Scanning Electron microscope and X-Ray Photoelectron Spectroscopy. Different parameters such as catalyst weight, NaBH4 weight and time of irradiation were studied to obtain a highly efficient photo-hydrolysis reaction. The reaction is pseudo-first order and the hydrogen production rate was determined as 1500 ml min-1 g-1 at the optimum conditions.

Keywords: photo-reaction, nano-alumina, hydrogen production, sodium borohydride, visible light

Procedia PDF Downloads 61

Authors: Oya Umit Yemisci, Nur Saracgil Cosar, Tubanur Ozturk Sisman, Selin Ozen

Abstract:

Chronic autoimmune thyroiditis (AIT) may result in a wide spectrum of reversible abnormalities in the neuromuscular function. Usually, proximal muscle-related symptoms and neuropathic findings such as mild axonal peripheral neuropathy have been reported. Sympathetic skin responses are useful in evaluating sudomotor activity of the unmyelinated sympathetic fibers of the autonomic nervous system. Neurocognitive impairment may also be a prominent feature of hypothyroidism, particularly in elderly patients. Electromyographic reaction times as a highly sensitive parameter provides. Objective data concerning cognitive and motor functions. The aim of this study was to evaluate peripheral nerve functions, sympathetic skin response and electroneuromyographic (ENMG) reaction times in euthyroid and subclinically hypothyroid patients with a diagnosis of AIT and compare to those of a control group. Thirty-five euthyroid, 19 patients with subclinical hypothyroidism and 35 age and sex-matched healthy subjects were included in the study. Motor and sensory nerve conduction studies, sympathetic skin responses recorded from hand and foot by stimulating contralateral median nerve and simple reaction times by stimulating tibial nerve and recording from extensor indicis proprius muscle were performed to all patients and control group. Only median nerve sensory conduction velocities of the forearm were slower in patients with AIT compared to the control group (p=0.019). Otherwise, nerve conduction studies and sympathetic skin responses showed no significant difference between the patients and the control group. However, reaction times were shorter in the healthy subjects compared to AIT patients. Prolongation in the reaction times may be considered as a parameter reflecting the alterations in the cognitive functions related to the primary disease process in AIT. Combining sympathetic skin responses with more quantitative tests such as cardiovascular tests and sudomotor axon reflex testing may allow us to determine higher rates of involvement of the autonomic nervous system in AIT.

Keywords: sympathetic skin response, simple reaction time, chronic autoimmune thyroiditis

Procedia PDF Downloads 121