Search results for: absorption properties
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 9945

Search results for: absorption properties

8985 Discovering New Organic Materials through Computational Methods

Authors: Lucas Viani, Benedetta Mennucci, Soo Young Park, Johannes Gierschner

Abstract:

Organic semiconductors have attracted the attention of the scientific community in the past decades due to their unique physicochemical properties, allowing new designs and alternative device fabrication methods. Until today, organic electronic devices are largely based on conjugated polymers mainly due to their easy processability. In the recent years, due to moderate ET and CT efficiencies and the ill-defined nature of polymeric systems the focus has been shifting to small conjugated molecules with well-defined chemical structure, easier control of intermolecular packing, and enhanced CT and ET properties. It has led to the synthesis of new small molecules, followed by the growth of their crystalline structure and ultimately by the device preparation. This workflow is commonly followed without a clear knowledge of the ET and CT properties related mainly to the macroscopic systems, which may lead to financial and time losses, since not all materials will deliver the properties and efficiencies demanded by the current standards. In this work, we present a theoretical workflow designed to predict the key properties of ET of these new materials prior synthesis, thus speeding up the discovery of new promising materials. It is based on quantum mechanical, hybrid, and classical methodologies, starting from a single molecule structure, finishing with the prediction of its packing structure, and prediction of properties of interest such as static and averaged excitonic couplings, and exciton diffusion length.

Keywords: organic semiconductor, organic crystals, energy transport, excitonic couplings

Procedia PDF Downloads 252
8984 Estimation of Aquifer Properties Using Pumping Tests: Case Study of Pydibhimavaram Industrial Area, Srikakulam, India

Authors: G. Venkata Rao, P. Kalpana, R. Srinivasa Rao

Abstract:

Adequate and reliable estimates of aquifer parameters are of utmost importance for proper management of vital groundwater resources. At present scenario the ground water is polluted because of industrial waste disposed over the land and the contaminants are transported in the aquifer from one area to another area which is depending on the characteristics of the aquifer and contaminants. To know the contaminant transport, the accurate estimation of aquifer properties is highly needed. Conventionally, these properties are estimated through pumping tests carried out on water wells. The occurrence and movement of ground water in the aquifer are characteristically defined by the aquifer parameters. The pumping (aquifer) test is the standard technique for estimating various hydraulic properties of aquifer systems, viz, transmissivity (T), hydraulic conductivity (K), storage coefficient (S) etc., for which the graphical method is widely used. The study area for conducting pumping test is Pydibheemavaram Industrial area near the coastal belt of Srikulam, AP, India. The main objective of the present work is to estimate the aquifer properties for developing contaminant transport model for the study area.

Keywords: aquifer, contaminant transport, hydraulic conductivity, industrial waste, pumping test

Procedia PDF Downloads 445
8983 Influence of Post Weld Heat Treatment on Mechanical and Metallurgical Properties of TIG Welded Aluminium Alloy Joints

Authors: Gurmeet Singh Cheema, Navjotinder Singh, Gurjinder Singh, Amardeep Singh

Abstract:

Aluminium and its alloys play have excellent corrosion resistant properties, ease of fabrication and high specific strength to weight ratio. In this investigation an attempt has been made to study the effect of different post weld heat treatment methods on the mechanical and metallurgical properties of TIG welded joints of the commercial aluminium alloy. Three different methods of post weld heat treatments are, solution heat treatment, artificial aged and combination of solution heat treatment and artificial aging are given to TIG welded aluminium joints. Mechanical and metallurgical properties of as welded and post weld treated joints of the aluminium alloys was examined.

Keywords: aluminium alloys, TIG welding, post weld heat treatment

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8982 First-Principles Calculations and Thermo-Calc Study of the Elastic and Thermodynamic Properties of Ti-Nb-ZR-Ta Alloy for Biomedical Applications

Authors: M. Madigoe, R. Modiba

Abstract:

High alloyed beta (β) phase-stabilized titanium alloys are known to have a low elastic modulus comparable to that of the human bone (≈30 GPa). The β phase in titanium alloys exhibits an elastic Young’s modulus of about 60-80 GPa, which is nearly half that of α-phase (100-120 GPa). In this work, a theoretical investigation of structural stability and thermodynamic stability, as well as the elastic properties of a quaternary Ti-Nb-Ta-Zr alloy, will be presented with an attempt to lower Young’s modulus. The structural stability and elastic properties of the alloy were evaluated using the first-principles approach within the density functional theory (DFT) framework implemented in the CASTEP code. The elastic properties include bulk modulus B, elastic Young’s modulus E, shear modulus cʹ and Poisson’s ratio v. Thermodynamic stability, as well as the fraction of β phase in the alloy, was evaluated using the Thermo-Calc software package. Thermodynamic properties such as Gibbs free energy (Δ?⁰?) and enthalpy of formation will be presented in addition to phase proportion diagrams. The stoichiometric compositions of the alloy is Ti-Nbx-Ta5-Zr5 (x = 5, 10, 20, 30, 40 at.%). An optimum alloy composition must satisfy the Born stability criteria and also possess low elastic Young’s modulus. In addition, the alloy must be thermodynamically stable, i.e., Δ?⁰? < 0.

Keywords: elastic modulus, phase proportion diagram, thermo-calc, titanium alloys

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8981 A Comparison for Some Elastic and Mechanical Properties of Neptunium Dioxide

Authors: E. Güler, M. Güler

Abstract:

We report some elastic quantities of cubic fluorite type plutonium dioxide (PuO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic quantities were calculated during present research. After present calculations, we have compared our results with the existing theoretical data of literature. Our results are consistent with previous theoretical findings of the considered parameters of PuO2.

Keywords: PuO2, elastic properties, bulk modulus, mechanical properties

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8980 Wet Flue Gas Desulfurization Using a New O-Element Design Which Replaces the Venturi Scrubber

Authors: P. Lestinsky, D. Jecha, V. Brummer, P. Stehlik

Abstract:

Scrubbing by a liquid spraying is one of the most effective processes used for removal of fine particles and soluble gas pollutants (such as SO2, HCl, HF) from the flue gas. There are many configurations of scrubbers designed to provide contact between the liquid and gas stream for effectively capturing particles or soluble gas pollutants, such as spray plates, packed bed towers, jet scrubbers, cyclones, vortex and venturi scrubbers. The primary function of venturi scrubber is the capture of fine particles as well as HCl, HF or SO2 removal with effect of the flue gas temperature decrease before input to the absorption column. In this paper, sulfur dioxide (SO2) from flue gas was captured using new design replacing venturi scrubber (1st degree of wet scrubbing). The flue gas was prepared by the combustion of the carbon disulfide solution in toluene (1:1 vol.) in the flame in the reactor. Such prepared flue gas with temperature around 150 °C was processed in designed laboratory O-element scrubber. Water was used as absorbent liquid. The efficiency of SO2 removal, pressure drop and temperature drop were measured on our experimental device. The dependence of these variables on liquid-gas ratio was observed. The average temperature drop was in the range from 150 °C to 40 °C. The pressure drop was increased with increasing of a liquid-gas ratio, but not as much as for the common venturi scrubber designs. The efficiency of SO2 removal was up to 70 %. The pressure drop of our new designed wet scrubber is similar to commonly used venturi scrubbers; nevertheless the influence of amount of the liquid on pressure drop is not so significant.

Keywords: desulphurization, absorption, flue gas, modeling

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8979 Layer-By-Layer Deposition of Poly(Ethylene Imine) Nanolayers on Polypropylene Nonwoven Fabric: Electrostatic and Thermal Properties

Authors: Dawid Stawski, Silviya Halacheva, Dorota Zielińska

Abstract:

The surface properties of many materials can be readily and predictably modified by the controlled deposition of thin layers containing appropriate functional groups and this research area is now a subject of widespread interest. The layer-by-layer (lbl) method involves depositing oppositely charged layers of polyelectrolytes onto the substrate material which are stabilized due to strong electrostatic forces between adjacent layers. This type of modification affords products that combine the properties of the original material with the superficial parameters of the new external layers. Through an appropriate selection of the deposited layers, the surface properties can be precisely controlled and readily adjusted in order to meet the requirements of the intended application. In the presented paper a variety of anionic (poly(acrylic acid)) and cationic (linear poly(ethylene imine), polymers were successfully deposited onto the polypropylene nonwoven using the lbl technique. The chemical structure of the surface before and after modification was confirmed by reflectance FTIR spectroscopy, volumetric analysis and selective dyeing tests. As a direct result of this work, new materials with greatly improved properties have been produced. For example, following a modification process significant changes in the electrostatic activity of a range of novel nanocomposite materials were observed. The deposition of polyelectrolyte nanolayers was found to strongly accelerate the loss of electrostatically generated charges and to increase considerably the thermal resistance properties of the modified fabric (the difference in T50% is over 20°C). From our results, a clear relationship between the type of polyelectrolyte layer deposited onto the flat fabric surface and the properties of the modified fabric was identified.

Keywords: layer-by-layer technique, polypropylene nonwoven, surface modification, surface properties

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8978 Mechanical Properties of Fibre Reinforced High Performance Concrete

Authors: Laura Dembovska, Diana Bajare, Vitalijs Lusis, Genadijs Sahmenko, Aleksandrs Korjakins

Abstract:

This study focused on the mechanical properties of the fibre reinforced High Performance Concrete. The most important benefits of addition of fibres to the concrete mix are the hindrance of the development of microcracks, the delay of the propagation of microcracks to macroscopic cracks and the better ductility after microcracks have been occurred. This work presents an extensive comparative experimental study on six different types of fibres (alkali resistant glass, polyvinyl alcohol fibres, polypropylene fibres and carbon fibres) with the same binding High Performance Concrete matrix. The purpose was to assess the influence of the type of fibre on the mechanical properties of Fibre Reinforced High Performance Concrete. Therefore, in this study three main objectives have been chosen: 1) analyze the structure of the bulk cementitious matrix, 2) determine the influence of fibres and distribution in the matrix on the mechanical properties of fibre reinforced High Performance Concrete and 3) characterize the microstructure of the fibre-matrix interface. Acknowledgement: This study was partially funded by European Regional Development Fund project Nr.1.1.1.1/16/A/007 “A New Concept for Sustainable and Nearly Zero-Energy Buildings” and COST Action TU1404 Conference grants project.

Keywords: high performance concrete, fibres, mechanical properties, microstructure

Procedia PDF Downloads 281
8977 Effect of Knowledge of Bubble Point Pressure on Estimating PVT Properties from Correlations

Authors: Ahmed El-Banbi, Ahmed El-Maraghi

Abstract:

PVT properties are needed as input data in all reservoir, production, and surface facilities engineering calculations. In the absence of PVT reports on valid reservoir fluid samples, engineers rely on PVT correlations to generate the required PVT data. The accuracy of PVT correlations varies, and no correlation group has been found to provide accurate results for all oil types. The effect of inaccurate PVT data can be significant in engineering calculations and is well documented in the literature. Bubble point pressure can sometimes be obtained from external sources. In this paper, we show how to utilize the known bubble point pressure to improve the accuracy of calculated PVT properties from correlations. We conducted a systematic study using around 250 reservoir oil samples to quantify the effect of pre-knowledge of bubble point pressure. The samples spanned a wide range of oils, from very volatile oils to black oils and all the way to low-GOR oils. A method for shifting both undersaturated and saturated sections of the PVT properties curves to the correct bubble point is explained. Seven PVT correlation families were used in this study. All PVT properties (e.g., solution gas-oil ratio, formation volume factor, density, viscosity, and compressibility) were calculated using the correct bubble point pressure and the correlation estimated bubble point pressure. Comparisons between the calculated PVT properties and actual laboratory-measured values were made. It was found that pre-knowledge of bubble point pressure and using the shifting technique presented in the paper improved the correlation-estimated values by 10% to more than 30%. The most improvement was seen in the solution gas-oil ratio and formation volume factor.

Keywords: PVT data, PVT properties, PVT correlations, bubble point pressure

Procedia PDF Downloads 62
8976 A Review on the Use of Salt in Building Construction

Authors: Vesna Pungercar, Florian Musso

Abstract:

Identifying materials that can substitute rare or expensive natural resources is one of the key challenges for improving resource efficiency in the building sector. With a growing world population and rising living standards, more and more salt is produced as waste through seawater desalination and potash mining processes. Unfortunately, most of the salt is directly disposed of into nature, where it causes environmental pollution. On the other hand, salt is affordable, is used therapeutically in various respiratory treatments, and can store humidity and heat. It was, therefore, necessary to determine salt materials already in use in building construction and their hygrothermal properties. This research aims to identify salt materials from different scientific branches and historically, to investigate their properties and prioritize the most promising salt materials for indoor applications in a thermal envelope. This was realized through literature review and classification of salt materials into three groups (raw salt materials, composite salt materials, and processed salt materials). The outcome of this research shows that salt has already been used as a building material for centuries and has a potential for future applications due to its hygrothermal properties in a thermal envelope.

Keywords: salt, building material, hygrothermal properties, environment

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8975 Impact of Syngenetic Elements on the Physico-Chemical Properties of Lignocellulosic Biochar

Authors: Edita Baltrėnaitė, Pranas Baltrėnas, Eglė MarčIulaitienė, Mantas PranskevičIus, Valeriia Chemerys

Abstract:

The growing demand for organic products in the market promotes their use in various fields. One of such products is biochar. Among the innovative environmental applications, biochar has the potential as an adsorbent for retaining contaminants in environmental engineering and agrotechnical systems. Artificial modification of biochar can improve its adsorption capacity. However, indirect/natural change of biochar composition (e.g., contaminated biomass) based on syngenetic elements provides prospects for new applications of biochar as well as decreases the modification costs. Natural lignocellulosic and biochar composition variations would lead to a new field of application of biochar and reduce resources for biochar modifications. The aim of this study was to determine the influence of syngenetic elements of biochar’s feedstock on the physicochemical properties of lignocellulosic biochar. Syngenetic elements (e.g., Zn, Cu, Ni, Pb, Mg) and other intrinsic properties (e.g., lignin, COHN, moisture, ash) of indifferent types of lignocellulosic feedstock on the physicochemical characteristics of biochar are discussed.

Keywords: adsorption, lignocellulosic biochar, instrinsic properties, syngenetic elements

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8974 An Electrochemical Study on Ethanol Oxidation with Pt/Pd Composite Electrodes in Sodium Hydroxide Solution

Authors: Yu-Chen Luo, Wan-Tzu Yen, I-Ping Liu, Po-Hsuan Yeh, Yuh-Lang Lee

Abstract:

The use of a Pt electrode leads to high catalytic efficiency in the ethanol electro-oxidation. However, the carbon monoxide (CO) released in the reaction will poison the Pt surfaces, lowering the electrocatalytic activity. In this study, composite electrodes are prepared to overcome the poisoning issue, and the related electro-oxidation behaviors are studied by surface-enhanced infrared absorption spectroscopy (SEIRAS) and cyclic voltammetry (CV). An electroless plating method is utilized to deposit Pt catalytic layers on the Pd film-coated FTO substrates. According to the SEIRAS spectra, the carbon dioxide signal of the Pt/Pd composite electrode is larger than that of the Pt one, whereas the CO signal of the composite electrode is relatively smaller. This result suggests that the studied Pt/Pd electrode has a better ability against CO poisoning. The CV analyses are conducted in alkaline environments, and current densities related to the ethanol oxidation in the forward scan (If) and to the CO poisoning in the backward scan (Ib) are measured. A higher ratio of If to Ib (If/Ib) usually represents a better ability against the poisoning effect. The If/Ib values are 2.53 and 2.07 for the Pt and Pt/Pd electrodes, respectively, which is possibly attributed to the increasing ability of CO adsorption of Pt electrode. Despite the lower If/Ib, the Pt/Pd composite electrode shows a higher ethanol oxidation performance in the alkaline system than the Pt does. Furthermore, its stability is also superior.

Keywords: cyclic voltammogram, electroless deposition, ethanol electro-oxidation, surface-enhanced infrared absorption spectroscopy

Procedia PDF Downloads 117
8973 Effect of Inclusion of Rubber on the Compaction Characteristics of Cement - MSWIFA- Clayey Soil Mixtures

Authors: Gehan Aouf, Diala Tabbal, Abd El Rahim Sabsabi, Rashad Aouf

Abstract:

The aim of this study is to show the effect of adding cement municipal solid incineration fly ash and rubber as stabilizer materials on weak soil. A detailed experimental study was conducted in order to show the viability of using these admixtures in improving the maximum dry density and optimum moisture content of the composite soil. Soil samples were prepared by adding Rubber and Cement to municipal solid waste incineration fly-ash - oil mix at different percentages. Then, a series of laboratory tests were performed, namely: Sieve analysis, Atterberg limits tests, Unconfined compression test, and Proctor tests. Three different percentages of fly ash (10%, 20%, and 30%) MSWFA by total dry weight of soil and three different percentages of Portland cement (10%, 15%, and 20%) by total dry weight of the mix and 0%, 5%, 10% for Rubber by total dry weight of the mix were used to find the optimum value. The test results reveal that adding MSWIFA to the soil up to 20% increased the MDD of the mixture and decreased the OMC, then an opposite trend for results were found when the percentage of MSWIFA exceeded 20%. This is due to the low specific gravity of MSWIFA and to the greater water absorption of MSWIFA. The laboratory tests also indicate that adding Rubber to the mix Soil-MSWIFA-Cement decreases its MDD due to the low specific gravity of rubber and it affects a slight decrease in OMC because the rubber has low absorption of water.

Keywords: clayey soil, MSWIFA, proctor test, rubber

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8972 Stoner Impurity Model in Nickel Hydride

Authors: Andrea Leon, J. M. Florez, P. Vargas

Abstract:

The effect of hydrogen adsorption on the magnetic properties of fcc Ni has been calculated using the linear-muffin-tin-orbital formalism and using the local-density approximation for the exchange y correlation. The calculations for the ground state show that the sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the Ni fcc structure, as a result of changes in the exchange-splitting parameter and in the Fermi energy. In order to physically explain the effect of magnetization reduction as the Hydrogen concentration increases, we propose a Stoner impurity model to describe the influence of H impurity on the magnetic properties of Nickel.

Keywords: electronic structure, magnetic properties, Nickel hydride, stoner model

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8971 Chebyshev Wavelets and Applications

Authors: Emanuel Guariglia

Abstract:

In this paper we deal with Chebyshev wavelets. We analyze their properties computing their Fourier transform. Moreover, we discuss the differential properties of Chebyshev wavelets due the connection coefficients. The differential properties of Chebyshev wavelets, expressed by the connection coefficients (also called refinable integrals), are given by finite series in terms of the Kronecker delta. Moreover, we treat the p-order derivative of Chebyshev wavelets and compute its Fourier transform. Finally, we expand the mother wavelet in Taylor series with an application both in fractional calculus and fractal geometry.

Keywords: Chebyshev wavelets, Fourier transform, connection coefficients, Taylor series, local fractional derivative, Cantor set

Procedia PDF Downloads 121
8970 Study of Mechanical Properties of Aluminium Alloys on Normal Friction Stir Welding and Underwater Friction Stir Welding for Structural Applications

Authors: Lingaraju Dumpala, Laxmi Mohan Kumar Chintada, Devadas Deepu, Pravin Kumar Yadav

Abstract:

Friction stir welding is the new-fangled and cutting-edge technique in welding applications; it is widely used in the fields of transportation, aerospace, defense, etc. For thriving significant welding joints and properties of friction stir welded components, it is essential to carry out this advanced process in a prescribed systematic procedure. At this moment, Underwater Friction Stir Welding (UFSW) Process is the field of interest to do research work. In the continuous assessment, the study of UFSW process is to comprehend problems occurred in the past and the structure through which the mechanical properties of the welded joints can be value-added and contributes to conclude results an acceptable and resourceful joint. A meticulous criticism is given on how to modify the experimental setup from NFSW to UFSW. It can discern the influence of tool materials, feeds, spindle angle, load, rotational speeds and mechanical properties. By expending the DEFORM-3D simulation software, the achieved outcomes are validated.

Keywords: Underwater Friction Stir Welding(UFSW), Al alloys, mechanical properties, Normal Friction Stir Welding(NFSW)

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8969 Effect of Amine-Functionalized Carbon Nanotubes on the Properties of CNT-PAN Composite Nanofibers

Authors: O. Eren, N. Ucar, A. Onen, N. Kızıldag, O. F. Vurur, N. Demirsoy, I. Karacan

Abstract:

PAN nanofibers reinforced with amine functionalized carbon nanotubes. The effect of amine functionalization and the effect of concentration of CNT on the conductivity and mechanical and morphological properties of composite nanofibers were examined. 1%CNT-NH2 loaded PAN/CNT nanofiber showed the best mechanical properties. Conductivity increased with the incorporation of carbon nanotubes. While an increase of the concentration of CNT increases the diameter of nanofiber, the use of functionalized CNT results to a decrease of diameter of nanofiber.

Keywords: amine functionalized carbon nanotube, electrospinning, nanofiber, polyacrylonitrile

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8968 Preparation of Essential Oil Capsule (Carum Copticum) In Chitosan Nanoparticles and Investigation of Its Biological Properties

Authors: Akbar Esmaeili, Azadeh Asgari

Abstract:

Essential oils’ unique and practical properties have been widely reported in recent years. Still, the sensitivity of critical oils to environmental factors and their poor solubility in aqueous solutions have limited their use in industries. Therefore, we encapsulated C. copticum essential oil in chitosan nanoparticles by emulsion-ionic gelation with sodium tripolyphosphate and sodium hexametaphosphate cross-linkers. The nanoparticles showed a round shape with an average size of 30-80 nm and a regular distribution. The release profile in the laboratory environment showed a burst in the initial release and then a stable release of C. copticum essential oil from chitosan nanoparticles at different pH. Antioxidant and antibacterial properties of C. copticum essential oil before and after the encapsulation process were evaluated by 2,2-diphenyl-1-picrylhydrazyl radical and disc diffusion methods, respectively. The results showed that the encapsulation of C. copticum essential oil in chitosan nanoparticles could protect its quality and bioactive compounds and improve the properties of the crucial oil.

Keywords: essential oils, Carum copticum, biological activities, nanotechnology

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8967 Effect of Spatially Correlated Disorder on Electronic Transport Properties of Aperiodic Superlattices (GaAs/AlxGa1-xAs)

Authors: F. Bendahma, S. Bentata, S. Cherid, A. Zitouni, S. Terkhi, T. Lantri, Y. Sefir, Z. F. Meghoufel

Abstract:

We examine the electronic transport properties in AlxGa1-xAs/GaAs superlattices. Using the transfer-matrix technique and the exact Airy function formalism, we investigate theoretically the effect of structural parameters on the electronic energy spectra of trimer thickness barrier (TTB). Our numerical calculations showed that the localization length of the states becomes more extended when the disorder is correlated (trimer case). We have also found that the resonant tunneling time (RTT) is of the order of several femtoseconds.

Keywords: electronic transport properties, structural parameters, superlattices, transfer-matrix technique

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8966 In-silico DFT Study, Molecular Docking, ADMET Predictions, and DMS of Isoxazolidine and Isoxazoline Analogs with Anticancer Properties

Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

Abstract:

This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

Procedia PDF Downloads 44
8965 The Joint Properties for Friction Stir Welding of Aluminium Tubes

Authors: Ahbdelfattah M. Khourshid, T. Elabeidi

Abstract:

Friction Stir Welding (FSW), a solid state joining technique, is widely being used for joining Al alloys for aerospace, marine automotive and many other applications of commercial importance. FSW were carried out using a vertical milling machine on Al 5083 alloy pipe. These pipe sections are relatively small in diameter, 5mm, and relatively thin walled, 2mm. In this study, 5083 aluminum alloy pipe were welded as similar alloy joints using (FSW) process in order to investigate mechanical and microstructural properties .rotation speed 1400 r.p.m and weld speed 10,40,70 mm/min. In order to investigate the effect of welding speeds on mechanical properties, metallographic and mechanical tests were carried out on the welded areas. Vickers hardness profile and tensile tests of the joints as a metallurgical investigation, Optic Microscopy and Scanning Electron Microscopy (SEM) were used for base and weld zones.

Keywords: friction stir welding (FSW), Al alloys, mechanical properties, microstructure

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8964 Impact of the Xanthan Gum on Rheological Properties of Ceramic Slip

Authors: Souad Hassene Daouadji, Larbi Hammadi, Abdelkrim Hazzab

Abstract:

The slips intended for the manufacture of ceramics must have rheological properties well-defined in order to bring together the qualities required for the casting step (good fluidity for feeding the molds easily settles while generating a regular settling of the dough and for the dehydration phase of the dough in the mold a setting time relatively short is required to have a sufficient refinement which allows demolding both easy and fast). Many additives haveadded in slip of ceramic in order to improve their rheological properties. In this study, we investigated the impact of xanthan gumon rheological properties of ceramic Slip. The modified Cross model is used to fit the stationary flow curves of ceramic slip at different concentration of xanthan added. The thixotropic behavior studied of mixture ceramic slip-xanthan gumat constant temperature is analyzed by using a structural kinetic model (SKM) in order to account for time dependent effect.

Keywords: ceramic slip, xanthan gum, modified cross model, thixotropy, viscosity

Procedia PDF Downloads 189
8963 Effects of Interfacial Modification Techniques on the Mechanical Properties of Natural Particle Based Polymer Composites

Authors: Bahar Basturk, Secil Celik Erbas, Sevket Can Sarikaya

Abstract:

Composites combining the particulates and polymer components have attracted great interest in various application areas such as packaging, furniture, electronics and automotive industries. For strengthening the plastic matrices, the utilization of natural fillers instead of traditional reinforcement materials has received increased attention. The properties of natural filler based polymer composites (NFPC) may be improved by applying proper surface modification techniques to the powder phase of the structures. In this study, acorn powder-epoxy and pine corn powder-epoxy composites containing up to 45% weight percent particulates were prepared by casting method. Alkali treatment and acetylation techniques were carried out to the natural particulates for investigating their influences under mechanical forces. The effects of filler type and content on the tensile properties of the composites were compared with neat epoxy. According to the quasi-static tensile tests, the pine cone based composites showed slightly higher rigidity and strength properties compared to the acorn reinforced samples. Furthermore, the structures independent of powder type and surface modification technique, showed higher tensile properties with increasing the particle content.

Keywords: natural fillers, polymer composites, surface modifications, tensile properties

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8962 Mechanical, Physical and Durability Properties of Cement Mortars Added with Recycled PP/PE-Based Food Packaging Waste Material

Authors: Livia Guerini, Christian Paglia

Abstract:

In Switzerland, only a fraction of plastic waste from food packaging is collected and recycled for further use in the food industry. Therefore, reusing these waste plastics for building applications can be an attractive alternative to disposal in order to reduce the problem of waste management and to make up for the depletion of raw materials needed for construction. In this study, experiments were conducted on the mechanical properties (compressive and flexural strength, elastic modulus), physical properties (density, workability, porosity, and water permeability) and durability (freeze/thaw resistance) of cementitious mortars with additions of recycled low-/high-density polyethylene (LDPE/HDPE)/ polypropylene (PP) regrind (addition of 5% and 10% by weight) and LDPE sheets (addition of 0.5% and 1.5% by weight) coming from food packaging. The results show that as the addition of plastic material increases, the density and mechanical properties of the mortars decrease compared to conventional ones. Porosity is similar in all the mixtures made, while the workability and the permeability are affected not only by the amount added but also by the shape of the plastic aggregate. Freeze/thaw resistance, on the other hand, is significantly higher in mortars with plastic aggregates than in traditional mortar. This feature may be interesting for the realization of outdoor mortars in cold environments.

Keywords: food packaging waste, durability properties, mechanical properties, mortar, recycled PE, recycled PP

Procedia PDF Downloads 144
8961 Preliminary Studies of MWCNT/PVDF Polymer Composites

Authors: Esther Lorrayne M. Pereira, Adriana Souza M. Batista, Fabíola A. S. Ribeiro, Adelina P. Santos, Clascídia A. Furtado, Luiz O. Faria

Abstract:

The combination of multi–walled carbon nanotubes (MWCNTs) with polymers offers an attractive route to reinforce the macromolecular compounds as well as the introduction of new properties based on morphological modifications or electronic interactions between the two constituents. As they are only a few nanometers in dimension, it offers ultra-large interfacial area per volume between the nano-element and polymer matrix. Nevertheless, the use of MWCNTs as a rough material in different applications has been largely limited by their poor processability, insolubility, and infusibility. Studies concerning the nanofiller reinforced polymer composites are justified in an attempt to overcome these limitations. This work presents one preliminary study of MWCNTs dispersion into the PVDF homopolymer. For preparation, the composite components were diluted in n,n-dimethylacetamide (DMAc) with mechanical agitation assistance. After complete dilution, followed by slow evaporation of the solvent at 60°C, the samples were dried. Films of about 80 μm were obtained. FTIR and UV-Vis spectroscopic techniques were used to characterize the nanocomposites. The appearance of absorption bands in the FTIR spectra of nanofilled samples, when compared to the spectrum of pristine PVDF samples, are discussed and compared with the UV-Vis measurements.

Keywords: composites materials, FTIR, MWNTs, PVDF, UV-vis

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8960 Physical and Rheological Properties of Asphalt Modified with Cellulose Date Palm Fibers

Authors: Howaidi M. Al-Otaibi, Abdulrahman S. Al-Suhaibani, Hamad A. Alsoliman

Abstract:

Fibers are extensively used in civil engineering applications for many years. In this study, empty fruit bunch of date palm trees were used to produce cellulose fiber that were used as additives in the asphalt binder. Two sizes (coarse and fine) of cellulose fibers were pre-blended in PG64-22 binder with various contents of 1.5%, 3%, 4.5%, 6%, and 7.5% by weight of asphalt binder. The physical and rheological properties of fiber modified asphalt binders were tested by using conventional tests such as penetration, softening point and viscosity; and SHRP test such as dynamic shear rheometer. The results indicated that the fiber modified asphalt binders were higher in softening point, viscosity, and complex shear modulus, and lower in penetration compared to pure asphalt. The fiber modified binders showed an improvement in rheological properties since it was possible to raise the control binder (pure asphalt) PG from 64 to 70 by adding 6% (by weight) of either fine or coarse fibers. Such improvement in stiffness of fiber modified binder is expected to improve pavement resistance to rutting.

Keywords: cellulose date palm fiber, fiber modified asphalt, physical properties, rheological properties

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8959 Theoretical Investigation on Electronic and Magnetic Properties of Cubic PrMnO3 Perovskite

Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni

Abstract:

The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study prove that the compound is half-metallic ferromagnetic however the results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: cubic, DFT, electronic properties, magnetic moment, spintronics

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8958 Electrical and Piezoelectric Properties of Vanadium-Modified Lead-Free (K₀.₅Na₀.₅)NbO₃ Ceramics

Authors: Radhapiyari Laishram, Chongtham Jiten, K. Chandramani Singh

Abstract:

During the last decade, there has been a significant growth in developing lead-free piezoelectric ceramics which have the potential to replace the currently dominant but highly superior lead-based piezoelectric materials such as PZT. Among the lead-free piezoelectrics, (K0.5Na0.5)NbO3 - based piezoceramics are promising candidates due to their superior piezoelectric properties and high Curie temperatures. In this work, (K0.5Na0.5)(Nb1-xVx)O3 powders with x varying the range 0 to 0.05 were synthesized from the raw materials K2CO3, Na2CO3, Nb2O5, and V2O5. These powders were ball milled with high-energy Retsch PM 100 ball mill using isopropanol as the medium at the speed of 200rpm for a duration of 8h. The milled powders were sintered at 1080oC for 1h. The crystalline phase of all the calcined powders and corresponding ceramics prepared was found to be perovskite with orthorhombic symmetry. The ceramic with V5+ content of x=0.03 exhibits the maximum values in density of 4.292 g/cc, room temperature dielectric constant (εr) of 432, and piezoelectric charge constant (d33) of 93pC/N. For this sample, the dielectric tan δ loss remains relatively low over a wide temperature range. The temperature dependence of P-E hysteresis loops has been investigated for the ceramic composition with x = 0.03.

Keywords: dielectric properties, ferroelectric properties, perovskie, piezoelectric properties

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8957 Effect of Realistic Lubricant Properties on Thermal Electrohydrodynamic Lubrication Behavior in Circular Contacts

Authors: Puneet Katyal, Punit Kumar

Abstract:

A great deal of efforts has been done in the field of thermal effects in electrohydrodynamic lubrication (TEHL) during the last five decades. The focus was primarily on the development of an efficient numerical scheme to deal with the computational challenges involved in the solution of TEHL model; however, some important aspects related to the accurate description of lubricant properties such as viscosity, rheology and thermal conductivity in EHL point contact analysis remain largely neglected. A few studies available in this regard are based upon highly complex mathematical models difficult to formulate and execute. Using a simplified thermal EHL model for point contacts, this work sheds some light on the importance of accurate characterization of the lubricant properties and demonstrates that the computed TEHL characteristics are highly sensitive to lubricant properties. It also emphasizes the use of appropriate mathematical models with experimentally determined parameters to account for correct lubricant behaviour.

Keywords: TEHL, shear thinning, rheology, conductivity

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8956 Functional Properties of Sunflower Protein Concentrates Extracted Using Different Anti-greening Agents - Low-Fat Whipping Cream Preparation

Authors: Tamer M. El-Messery

Abstract:

By-products from sunflower oil extraction, such as sunflower cakes, are rich sources of proteins with desirable functional properties for the food industry. However, challenges such as sensory drawbacks and the presence of phenolic compounds have hindered their widespread use. In this study, sunflower protein concentrates were obtained from sunflower cakes using different ant-greening solvents (ascorbic acid (ASC) and N-acetylcysteine (NAC)), and their functional properties were evaluated. The color of extracted proteins ranged from dark green to yellow, where the using of ASC and NAC agents enhanced the color. The protein concentrates exhibited high solubility (>70%) and antioxidant activity, with hydrophobicity influencing emulsifying activity. Emulsions prepared with these proteins showed stability and microencapsulation efficiency. Incorporation of protein concentrates into low-fat whipping cream formulations increased overrun and affected color characteristics. Rheological studies demonstrated pseudoplastic behavior in whipped cream, influenced by shear rates and protein content. Overall, sunflower protein isolates showed promising functional properties, indicating their potential as valuable ingredients in food formulations.

Keywords: functional properties, sunflower protein concentrates, antioxidant capacity, ant-greening agents, low-fat whipping cream

Procedia PDF Downloads 47