Search results for: modulus of subgrade reaction

Authors: Deepti Mishra, Arindam Modak, K. K. Pant, Xiu Song Zhao

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The promotional effect of mixed ceria-zirconia oxides (CZO) over the Mo/HZSM-5 catalyst for methane dehydroaromatization (MDA) reaction was studied. The surface and structural properties of the synthesized catalyst were characterized using a range of spectroscopic and microscopic techniques, and the correlation between catalytic properties and its performance for MDA reaction is discussed. The impregnation of CZO solid solution on Mo/HZSM-5 was observed to give an excellent catalytic performance and improved benzene formation rate (4.5 μmol/gcat. s) as compared to the conventional Mo/HZSM-5 (3.1 μmol/gcat. s) catalyst. In addition, a significant reduction in coke formation was observed in the CZO-modified Mo/HZSM-5 catalyst. The prevailing comprehension for higher catalytic activity could be because of the redox properties of CZO deposited Mo/HZSM-5, which acts as a selective oxygen supplier and performs hydrogen combustion during the reaction, which is indirectly probed by O₂-TPD and H₂-TPR analysis. The selective hydrogen combustion prevents the over-oxidation of aromatic species formed during the reaction while the generated steam helps in reducing the amount of coke generated in the MDA reaction. Thus, the advantage of CZO incorporated Mo/HZSM-5 is manifested as it promotes the reaction equilibrium to shift towards the formation of benzene which is favourable for MDA reaction.

Keywords: Mo/HZSM-5, ceria-zirconia (CZO), in-situ combustion, methane dehydroaromatization

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Authors: Duncan Oteki, Andebut Yeneneh, Daba Gedafa, Nabil Suleiman

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Most agencies lack the equipment required to measure the dynamic modulus (|E*|) of asphalt mixtures, necessitating the need to use predictive models. This study compared measured |E*| values for nine North Dakota asphalt mixes using the original Witczak, modified Witczak, and Hirsch models. The influence of temperature on the |E*| models was investigated, and Pavement ME simulations were conducted using measured |E*| and predictions from the most accurate |E*| model. The results revealed that the original Witczak model yielded the lowest Se/Sy and highest R² values, indicating the lowest bias and highest accuracy, while the poorest overall performance was exhibited by the Hirsch model. Using predicted |E*| as inputs in the Pavement ME generated conservative distress predictions compared to using measured |E*|. The original Witczak model was recommended for predicting |E*| for low-reliability pavements in North Dakota.

Keywords: asphalt mixture, binder, dynamic modulus, MEPDG, pavement ME, performance, prediction

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Authors: Yesim Tumsek, Erkan Celebi

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In order to simulate the infinite soil medium for soil-foundation interaction problem, the essential geotechnical parameter on which the foundation stiffness depends, is the value of soil shear modulus. This parameter directly affects the site and structural response of the considered model under earthquake ground motions. Strain-dependent shear modulus under cycling loads makes difficult to estimate the accurate value in computation of foundation stiffness for the successful dynamic soil-structure interaction analysis. The aim of this study is to discuss in detail how to use the appropriate value of soil shear modulus in the computational analyses and to evaluate the effect of the variation in shear modulus with strain on the impedance functions used in the sub-structure method for idealizing the soil-foundation interaction problem. Herein, the impedance functions compose of springs and dashpots to represent the frequency-dependent stiffness and damping characteristics at the soil-foundation interface. Earthquake-induced vibration energy is dissipated into soil by both radiation and hysteretic damping. Therefore, flexible-base system damping, as well as the variability in shear strengths, should be considered in the calculation of impedance functions for achievement a more realistic dynamic soil-foundation interaction model. In this study, it has been written a Matlab code for addressing these purposes. The case-study example chosen for the analysis is considered as a 4-story reinforced concrete building structure located in Istanbul consisting of shear walls and moment resisting frames with a total height of 12m from the basement level. The foundation system composes of two different sized strip footings on clayey soil with different plasticity (Herein, PI=13 and 16). In the first stage of this study, the shear modulus reduction factor was not considered in the MATLAB algorithm. The static stiffness, dynamic stiffness modifiers and embedment correction factors of two rigid rectangular foundations measuring 2m wide by 17m long below the moment frames and 7m wide by 17m long below the shear walls are obtained for translation and rocking vibrational modes. Afterwards, the dynamic impedance functions of those have been calculated for reduced shear modulus through the developed Matlab code. The embedment effect of the foundation is also considered in these analyses. It can easy to see from the analysis results that the strain induced in soil will depend on the extent of the earthquake demand. It is clearly observed that when the strain range increases, the dynamic stiffness of the foundation medium decreases dramatically. The overall response of the structure can be affected considerably because of the degradation in soil stiffness even for a moderate earthquake. Therefore, it is very important to arrive at the corrected dynamic shear modulus for earthquake analysis including soil-structure interaction.

Keywords: clay soil, impedance functions, soil-foundation interaction, sub-structure approach, reduced shear modulus

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Authors: Sadok Aboubakr

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The mechanical behavior of cracks from several manufacturing defect in an oil pipeline, is characterized by the fact that defects'm taking several forms: circumferential, longitudinal and inclined crack that evolve over time. Increased lifetime of the constructions and in particular cylindrical tubes under internal pressure requires knowledge improving these defects during loading. From this study we simulated various forms of cracking and also their pipeline repair patch.

Keywords: stress intensity factor, pressure, Young's modulus, Poisson's ratio, Shear modulus, Longueur du pipeline, the angle of crack, crack length

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Authors: Velid Demir, Mesut Akgün

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The lanthanum and zinc oxide were synthesized and then loaded with 6 wt% over γ-Al₂O₃ using the wet impregnation method. The samples were calcined at 900 °C to ensure a coherent structure with high catalytic performance. Characterization of the catalysts was verified by X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FT-IR). The effect of catalysts on biodiesel content from jatropha oil was studied under supercritical conditions. The results showed that ZnO/γ-Al₂O₃ was the superior catalyst for jatropha oil with 98.05% biodiesel under reaction conditions of 7 min reaction time, 1:40 oil to methanol molar ratio, 6 wt% of catalyst loading, 90 bar of reaction pressure, and 300 °C of reaction temperature, compared to 95.50% with La₂O₃/γ-Al₂O₃ at the same parameters. For this study, ZnO/γ-Al₂O₃ was the most suitable catalyst due to performance and cost considerations.

Keywords: biodiesel, heterogeneous catalyst, jatropha oil, supercritical methanol, transesterification

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Authors: Iuliia Zarubiieva, Joyun Tseng, Vishwesh Kulkarni

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Recent researches has focused on nucleic acids as a substrate for designing biomolecular circuits for in situ monitoring and control. A common approach is to express them by a set of idealised abstract chemical reaction networks (ACRNs). Here, we present new results on how abstract chemical reactions, viz., catalysis, annihilation and degradation, can be used to implement circuit that accurately computes logarithm function using the method of Arithmetic-Geometric Mean (AGM), which has not been previously used in conjunction with ACRNs.

Keywords: chemical reaction networks, ratio computation, stability, robustness

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

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

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

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Authors: Jui-Pui Hung, Yong-Run Chen, Wei-Cheng Shih, Chun-Wei Lin

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This study was aimed to assess the variations of the modal characteristics of the feeding stage with different linear guide modulus. The dynamic characteristics of the feeding stage were characterized in terms of the modal stiffness, modal frequency and modal damping, which are assessed from the vibration tests. According to the experimental measurements, the actual preload of the linear guide modulus was found to deviate from the rated values as setting in factory. This may be due to the assemblage errors of guide modules. For the stage with linear guides, the dynamic stiffness was affected to change by the preload set on the rolling balls. The variation of the dynamic stiffness at first and second modes is 20.8 and 10.5%, respectively when the linear guide preload is adjusted from medium and high amount. But the modal damping ratio is reduced by 8.97 and 9.65%, respectively. For high-frequency mode, the modal stiffness increases by 171.2% and the damping ratio reduced by 34.4%. Current results demonstrate the importance in the determining the preloaded amount of linear guide modulus in practical application.

Keywords: contact stiffness, feeding stage, linear guides, modal characteristics, pre-load

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Authors: S. Lakel, F. Elhamra, M. Ibrir, K. Almi

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There is a growing interest in Zn1-xBexO (ZBO)/ZnO hetero structures and quantum wells since the band gap energy of Zn1-xBexO solid solutions can be turned over a very large range (3.37–10.6 eV) as a function of the Be composition. ZBO/ZnO has been utilized in ultraviolet light emission diodes and lasers, and may find applications as active elements of various other electronic and optoelectronic devices. Band gap engineering by Be substitution enables the facile preparation of barrier layers and quantum wells in device structures. In addition, ZnO and its ternary alloys, as piezoelectric semiconductors, have been used for high-frequency surface acoustic wave devices in wireless communication systems due to their high acoustic velocities and large electromechanical coupling. However, many important parameters such as elastic constants, bulk modulus, Young’s modulus and band-gap bowing. First-principles calculations of the structural, electrical and elastic properties of Zn1-xBexO as a function of the Be concentration x have been performed within density functional theory using norm-conserving pseudopotentials and local density approximation (LDA) for the exchange and correlation energy. The alloys’ lattice constants may deviate from the Vegard law. As Be concentration increases, the elastic constants, the bulk modulus and Young’s modulus of the alloys increase, the band gap increases with increasing Be concentration and Zn1-xBexO alloys have direct band. Our calculated results are in good agreement with experimental data and other theoretical calculations.

Keywords: DFT calculation, norm-conserving pseudopotentials, ZnBeO alloys, ZnO

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Authors: Chandrashekar, R. T. Radhika, B. M. Venkatesha, S. Ananda, Shivalingegowda, T. S. Shashikumar, H. Ramachandra

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The kinetics of the oxidation of amitriptyline (AT) by sodium N-bromotoluene sulphonamide (C₆H₅SO₂NBrNa) has been studied in an acidic buffer medium of pH 1.2 at 303 K. The oxidation reaction of AT was followed spectrophotometrically at maximum wavelength, 410 nm. The reaction rate shows a first order dependence each on concentration of AT and concentration of sodium N-bromotoluene sulphonamide. The reaction also shows an inverse fractional order dependence at low or high concentration of HCl. The dielectric constant of the solvent shows negative effect on the rate of reaction. The addition of halide ions and the reduction product of BAT have no significant effect on the rate. The rate is unchanged with the variation in the ionic strength (NaClO₄) of the medium. Addition of reaction mixtures to be aqueous acrylamide solution did not initiate polymerization, indicating the absence of free radical species. The stoichiometry of the reaction was found to be 1:1 and oxidation product of AT is identified. The Michaelis-Menton type of kinetics has been proposed. The CH₃C₆H₅SO₂NHBr has been assumed to be the reactive oxidizing species. Thermodynamical parameters were computed by studying the reactions at different temperatures. A mechanism consistent with observed kinetics is presented.

Keywords: amitriptyline, bromamine-T, kinetics, oxidation

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Authors: Erdoğan Özbay, Hakan T. Türker, Müzeyyen Balçıkanlı, Mohamed Lachemi

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In this paper, the effects of fiber types and elevated temperatures on compressive strength, modulus of rapture and the bond characteristics of fiber reinforced concretes (FRC) are presented. By using the three different types of fibers (steel fiber-SF, polypropylene-PPF and polyvinyl alcohol-PVA), FRC specimens were produced and exposed to elevated temperatures up to 800 ºC for 1.5 hours. In addition, a plain concrete (without fiber) was produced and used as a control. Test results obtained showed that the steel fiber reinforced concrete (SFRC) had the highest compressive strength, modulus of rapture and bond stress values at room temperatures, the residual bond, flexural and compressive strengths of both FRC and plain concrete dropped sharply after exposure to high temperatures. The results also indicated that the reduction of bond, flexural and compressive strengths with increasing the exposed temperature was relatively less for SFRC than for plain, and FRC with PPF and PVA.

Keywords: bond stress, compressive strength, elevated temperatures, fiber reinforced concrete, modulus of rapture

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Authors: S. A. Naeini, H. R. Rahmani, M. Hossein Zade

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Many classical bearing capacity theories assume that the natural soil's layers are homogenous for determining the bearing capacity of the soil. But, in many practical projects, we encounter multi-layer soils. Geosynthetic as reinforcement materials have been extensively used in the construction of various structures. In this paper, numerical analysis of the Plate Load Test (PLT) using of ABAQUS software in double-layered soils with different thicknesses of sandy and gravelly layers reinforced with geogrid was considered. The PLT is one of the common filed methods to calculate parameters such as soil bearing capacity, the evaluation of the compressibility and the determination of the Subgrade Reaction module. In fact, the influence of the geogrid layers on the bearing capacity of the layered soils is investigated. Finally, the most appropriate mode for the distance and number of reinforcement layers is determined. Results show that using three layers of geogrid with a distance of 0.3 times the width of the loading plate has the highest efficiency in bearing capacity of double-layer (sand and gravel) soils. Also, the significant increase in bearing capacity between unreinforced and reinforced soil with three layers of geogrid is caused by the condition that the upper layer (gravel) thickness is equal to the loading plate width.

Keywords: bearing capacity, reinforcement, geogrid, plate load test, layered soils

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Authors: Burcu Kiren, Alattin CAkan, Nezihe Ayas

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Hydrogen will be arguably the best fuel in the future as it is the most abundant element in the universe. Hydrogen, as a fuel, is notably environmentally benign, sustainable and has high energy content compared to other sources of energy. It can be generated from both conventional and renewable sources. The hydrolysis reaction of metal hydrides provides an option for hydrogen production in the presence of a catalyst. In this study, Ni/dolomite catalyst was synthesized by the wet impregnation method for hydrogen production by hydrolysis reaction of sodium borohydride (NaBH4). Besides, the synthesized catalysts characterizations were examined by means of thermogravimetric analysis (TGA), Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), Brunauer –Emmett – Teller (BET) and scanning electron microscopy (SEM). The influence of reaction temperature (25-75 °C), reaction time (15-60 min.), amount of catalyst (50-250 mg) and active metal loading ratio (20,30,40 wt.%) were investigated. The catalyst prepared with 30 wt.% Ni was noted as the most suitable catalyst, achieving of 35.18% H₂ and hydrogen production rate of 19.23 mL/gcat.min at 25 °C at reaction conditions of 5 mL of 0.25 M NaOH and 100 mg NaBH₄, 100 mg Ni/dolomite.

Keywords: sodium borohydride, hydrolysis, catalyst, Ni/dolomite, hydrogen

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Authors: André Luis Lima de Oliveira, Vera Lúcia Viana do Nascimento, Victória Maura Silva Bermudez, Mauricio Nunes Kleinberg, João Carlos da Costa Assunção, José Osvaldo Beserra Carioca

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The objective of this study was to synthesize a triglyceride with high content of unsaturated fatty acids from salmon oil (Salmo salar L.) by esterification with glycerol catalyzed dealuminized zeolite. A kinetic study was conducted to determine the reaction order and the activation energy. A statistical study was conducted to determine optimal reaction conditions. Initially, the crude oil was refined salmon physically and chemically. The crude oil was hydrolyzed and unsaturated free fatty acids were separated by urea complexation method. An experimental project to verify the parameters (temperature, glycerin and catalyst) with the greatest impact on the reaction was developed. In experiments aliquots were taken at predetermined times to measure the amount of free fatty acids. Pareto, surface, contour and hub graphs were used to determine the factors that maximized the reaction. According to the graphs the best reaction conditions were: temperature 80 ° C, the proportion glycerine/oil 5: 1 and 1% of catalyst. The kinetic data showed that the system was compatible with a second-order reaction. After analyzing the rate constant versus temperature charts a value of 85.31 kJ/mol was obtained for the reaction activation energy.

Keywords: esterification, kinect, oil, salmon

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Authors: Mohamed Eldessouki, Ebraheem Shady, Yasser Gowayed

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Carbon nanotubes (CNTs) are known for having high elastic properties with high surface area that promote them as good candidates for reinforcing polymeric matrices. In composite materials, CNTs lack chemical bonding with the surrounding matrix which decreases the possibility of better stress transfer between the components. In this work, a chemical treatment for activating the surface of the multi-wall carbon nanotubes (MWCNT) was applied and the effect of this functionalization on the elastic properties of the epoxy nanocomposites was studied. Functional amino-groups were added to the surface of the CNTs and it was evaluated to be about 34% of the total weight of the CNTs. Elastic modulus was found to increase by about 40% of the neat epoxy resin at CNTs’ weight fraction of 0.5%. The elastic modulus was found to decrease after reaching a certain concentration of CNTs which was found to be 1% wt. The scanning electron microscopic pictures showed the effect of the CNTs on the crack propagation through the sample by forming stress concentrated spots at the nanocomposite samples.

Keywords: carbon nanotubes functionalization, crack propagation, elastic modulus, epoxy nanocomposites

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Authors: Dhiflaoui Hafedh, Khlifi Kaouther, Ben Cheikh Larbi Ahmed

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Monolayer and multilayer coatings of CrN and AlCrN deposited on 100Cr6 (AISI 52100) substrate by PVD magnetron sputtering system. The micro structures of the coatings were characterized using atomic force microscopy (AFM). The AFM analysis revealed the presence of domes and craters which are uniformly distributed over all surfaces of the various layers. Nano indentation measurement of CrN coating showed maximum hardness (H) and modulus (E) of 14 GPa and 240 GPa, respectively. The measured H and E values of AlCrN coatings were found to be 30 GPa and 382 GPa, respectively. The improved hardness in both the coatings was attributed mainly to a reduction in crystallite size and decrease in surface roughness. The incorporation of Al into the CrN coatings has improved both hardness and Young’s modulus.

Keywords: CrN, AlCrN coatings, hardness, nanoindentation

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Authors: D. Jayalakshmi, S. S. Bhosale

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This paper, in its first part, presents the state-of-the-art literature of design approaches for geosynthetic reinforced unpaved roads. The literature starting since 1970 and the critical appraisal of flexible pavement design by Giroud and Han (2004) and Jonathan Fannin (2006) is presented. The design example is illustrated for Indian conditions. The example emphasizes the results computed by Giroud and Han's (2004) design method with the Indian road congress guidelines by IRC SP 72 -2015. The input data considered are related to the subgrade soil condition of Maharashtra State in India. The unified soil classification of the subgrade soil is inorganic clay with high plasticity (CH), which is expansive with a California bearing ratio (CBR) of 2% to 3%. The example exhibits the unreinforced case and geotextile as reinforcement by varying the rut depth from 25 mm to 100 mm. The present result reveals the base thickness for the unreinforced case from the IRC design catalogs is in good agreement with Giroud and Han (2004) approach for a range of 75 mm to 100 mm rut depth. Since Giroud and Han (2004) method is applicable for both reinforced and unreinforced cases, for the same data with appropriate Nc factor, for the same rut depth, the base thickness for the reinforced case has arrived for the Indian condition. From this trial, for the CBR of 2%, the base thickness reduction due to geotextile inclusion is 35%. For the CBR range of 2% to 5% with different stiffness in geosynthetics, the reduction in base course thickness will be evaluated, and the validation will be executed by the full-scale accelerated pavement testing set up at the College of Engineering Pune (COE), India.

Keywords: base thickness, design approach, equation, full scale accelerated pavement set up, Indian condition

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Authors: L. Parisi

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In this research work, neural networks were applied to classify two types of hip joint implants based on the relative hip joint implant side speed and three components of each ground reaction force. The condition of walking gait at normal velocity was used and carried out with each of the two hip joint implants assessed. Ground reaction forces’ kinetic temporal changes were considered in the first approach followed but discarded in the second one. Ground reaction force components were obtained from eighteen patients under such gait condition, half of which had a hip implant type I-II, whilst the other half had the hip implant, defined as type III by Orthoload®. After pre-processing raw gait kinetic data and selecting the time frames needed for the analysis, the ground reaction force components were used to train a MLP neural network, which learnt to distinguish the two hip joint implants in the abovementioned condition. Further to training, unknown hip implant side and ground reaction force components were presented to the neural networks, which assigned those features into the right class with a reasonably high accuracy for the hip implant type I-II and the type III. The results suggest that neural networks could be successfully applied in the performance assessment of hip joint implants.

Keywords: kinemic gait data, neural networks, hip joint implant, hip arthroplasty, rehabilitation engineering

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Authors: Mallikarjunachari Gangapuram

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The design of stimuli-responsive hydrogel nanocomposite thin films is gaining significant attention in these days due to its wide variety of applications. Soft microrobots, drug delivery, biosensors, regenerative medicine, bacterial adhesion, energy storage and wound dressing are few advanced applications in different fields. In this research work, the nanomechanical properties of composite thin films of 20 microns were tuned by applying homogeneous external DC, and AC magnetic fields of magnitudes 0.05 T and 0.1 T. Polyvinyl alcohol (PVA) used as a matrix material and elliptical hematite nanoparticles (ratio of the length of the major axis to the length of the minor axis is 140.59 ± 1.072 nm/52.84 ± 1.072 nm) used as filler materials to prepare the nanocomposite thin films. Both quasi-static nanoindentation, Nano Dynamic Mechanical Analysis (Nano-DMA) tests were performed to characterize the viscoelastic properties of PVA, PVA+Hematite (0.1% wt, 2% wt and 4% wt) nanocomposites. Different properties such as storage modulus, loss modulus, hardness, and Er/H were carefully analyzed. The increase in storage modulus, hardness, Er/H and a decrease in loss modulus were observed with increasing concentration and DC magnetic field followed by AC magnetic field. Contact angle and ATR-FTIR experiments were conducted to understand the molecular mechanisms such as hydrogen bond formation, crosslinking density, and particle-particle interactions. This systematic study is helpful in design and modeling of magnetic responsive hydrogel nanocomposite thin films for biomedical applications.

Keywords: hematite, hydrogel, nanoindentation, nano-DMA

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Authors: Samra Isadounene, Amar Boukerrou, Dalila Hammiche

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In this work, the composites were prepared with poly(lactic acid) (PLA) and olive husk flour (OHF) with different percentages (10, 20 and 30%) using extrusion method followed by injection molding. The morphological, mechanical properties and thermal behavior of composites were investigated. Tensile strength and elongation at break of composites showed a decreasing trend with increasing fiber content. On the other hand, Young modulus and storage modulus were increased. The addition of OHF resulted in a decrease in thermal stability of composites. The presence of OHF led to an increase in percentage of crystallinity (Xc) of PLA matrix.

Keywords: biopolymers, composites, mechanical properties, poly(lactic acid)

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Authors: H. Krarcha

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The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions.

Keywords: Hafnium, elastic propreties, first principles calculation, perovskite

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Authors: Lifar M. S., Tereshchenko A. A., Bulgakov A. N., Guda S. A., Guda A. A., Soldatov A. V.

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Metal nanoparticles are widely used as heterogeneous catalysts to activate adsorbed molecules and reduce the energy barrier of the reaction. Reaction product yield depends on the interplay between elementary processes - adsorption, activation, reaction, and desorption. These processes, in turn, depend on the inlet feed concentrations, temperature, and pressure. At stationary conditions, the active surface sites may be poisoned by reaction byproducts or blocked by thermodynamically adsorbed gaseous reagents. Thus, the yield of reaction products can significantly drop. On the contrary, the dynamic control accounts for the changes in the surface properties and adjusts reaction parameters accordingly. Therefore dynamic control may be more efficient than stationary control. In this work, a reinforcement learning algorithm has been applied to control the simulation of CO oxidation on a catalyst. The policy gradient algorithm is learned to maximize the CO₂ production rate based on the CO and O₂ flows at a given time step. Nonstationary solutions were found for the regime with surface deactivation. The maximal product yield was achieved for periodic variations of the gas flows, ensuring a balance between available adsorption sites and the concentration of activated intermediates. This methodology opens a perspective for the optimization of catalytic reactions under nonstationary conditions.

Keywords: artificial intelligence, catalyst, co oxidation, reinforcement learning, dynamic control

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Authors: Benallou Yassine, Amara Kadda, Bouazza Boubakar, Soudini Belabbes, Arbouche Omar, M. Zemouli

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The study of the pressure effect on the materials, their functionality and their properties is very important, insofar as it provides the opportunity to identify others applications such the optical properties in the alkaline earth chalcogenides, as like the SrS. Here we present the first-principles calculations which have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. The treatments of exchange and correlation effects were done by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential for the electronic. The pressure effect on the electronic properties was visualized by calculating the variations of the gap as a function of pressure. The obtained results are compared to available experimental data and to other theoretical calculations

Keywords: SrS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW, pressure effect

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Authors: Vikram Singh, Parmod Kumar Sethi

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The objective of the study was to study the effectiveness of common yoga protocol on reaction time (choice visual reaction time, measured in milliseconds/seconds) of male football players in the age group of 16 to 21 years. The 40 boys were measured initially on parameters of years of experience, level of participation. They were randomly assigned into two groups i.e. control and experimental. CVRT for both the groups was measured on day-1 and post intervention (common yoga protocol here) was measured after 45 days of training to the experimental group after they had finished with their regular fitness and soccer skill training. One way ANOVA (Univariate analysis) and Independent t-test using SPSS 23 statistical package were applied to get and analyze the results. The experimental yoga protocol group showed a significant reduction in CVRT, whereas the insignificant difference in reaction times was observed for control group after 45 days. The effect size was more than 52% for CVRT indicating that the effect of treatment was large. Power of the study was also found to be high (> .80). There was a significant difference after 45 days of yoga protocol in choice visual reaction time of experimental group (p = .000), t (21.93) = 6.410, p = .000 (two-tailed). The null hypothesis (that there would be no difference in reaction times of control and experimental groups) was rejected. Where p< .05. Therefore alternate hypothesis was accepted.

Keywords: reaction time, yoga protocol, t-test, soccer players

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Authors: Qiuhao Chang, Liangliang Huang, Xingru Wu

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In the United States, over 90% of the roads are paved with asphalt. The aging of asphalt is the most serious problem that causes the deterioration of asphalt pavement. Waste cooking oils (WCOs) have been found they can restore the properties of aged asphalt and promote the reuse of aged asphalt pavement. In our previous study, it was found the optimal WCO concentration to restore the aged asphalt sample should be in the range of 10~15 wt% of the aged asphalt sample. After the WCO concentration exceeds 15 wt%, as the WCO concentration increases, some important properties of the asphalt sample can be weakened by the addition of WCO, such as cohesion energy density, surface free energy density, bulk modulus, shear modulus, etc. However, maximizing the utilization of WCO can create environmental and economic benefits. Therefore, in this study, a new idea about using the waste polymer is another additive to restore the WCO modified asphalt that contains a high concentration of WCO (15-25 wt%) is proposed, which has never been reported before. In this way, both waste polymer and WCO can be utilized. The molecular dynamics simulation is used to study the effect of waste polymer on properties of WCO modified asphalt and understand the corresponding mechanism at the molecular level. The radial distribution function, self-diffusion, cohesion energy density, surface free energy density, bulk modulus, shear modulus, adhesion energy between asphalt and aggregate are analyzed to validate the feasibility of combining the waste polymer and WCO to restore the aged asphalt. Finally, the optimal concentration of waste polymer and WCO are determined.

Keywords: reclaim aged asphalt pavement, waste cooking oil, waste polymer, molecular dynamics simulation

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Authors: Mohammad Anwar, Shah Waliullah

Abstract:

The development of science and technology in the present era has an urgent demand for the training of thinking of undergraduates. This requirement actively promotes research and teaching of basic theories, beneficial to the career development of students. This study clarified the dialectical relation between the thermodynamic equilibrium constant and reaction rate constant through the contrast thinking method. Findings reveal that both the isobaric Van't Hoff equation and the Arrhenius equation had four similar forms, and the change in the trend of both constants showed a similar law. By the derivation of the formation rate constant of the product (KY) and the consumption rate constant of the reactant (KA), the ratio of both constants at the end state indicated the nature of the equilibrium state in agreement with that of the thermodynamic equilibrium constant (K^θ (T)). This study has thus presented that the thermodynamic equilibrium constant contained the characteristics of microscopic dynamics based on the analysis of the reaction mechanism, and both constants are organically connected and unified. The reaction enthalpy and activation energy are closely related to each other with the same connotation.

Keywords: thermodynamic equilibrium constant, reaction rate constant, PBL teaching, dialectical relation, innovative thinking

Procedia PDF Downloads 109

Authors: M. Abdoul-Hakim, A. Zeroual, H. Garmes

Abstract:

2-Chlorobenzimidazoles are amphoteric compounds and versatile intermediates for the construction of polycyclic heterocycles. In this theoretical study performed by DFT at the B3LYP/6-311+G(d,p) level, we showed that the most likely route to obtain benzimidazo[1,2-d]oxadiazole from the reaction of 2-Chlorobenzimidazole with benzonitrile N-oxide involves the presence of anionic species, a concerted mechanism is not possible. The inclusion of the effect of the polar protic solvent (MeOH) favors the course of the reaction. The key interactions causing bond formation and breakage were identified by ELF topological analysis.

Keywords: benzimidazo[1, 2-d]oxadiazole, benzonitrile N-oxide, DFT, ELF, polycyclic heterocycles

Procedia PDF Downloads 101

Authors: Jyh J. Chen, Fu H. Yang, Ming H. Liao

Abstract:

This study describes a capillary-based device integrated with the heating and cooling modules for polymerase chain reaction (PCR). The device consists of the reaction polytetrafluoroethylene (PTFE) capillary, the aluminum blocks, and is equipped with two cartridge heaters, a thermoelectric (TE) cooler, a fan, and some thermocouples for temperature control. The cartridge heaters are placed into the heating blocks and maintained at two different temperatures to achieve the denaturation and the extension step. Some thermocouples inserted into the capillary are used to obtain the transient temperature profiles of the reaction sample during thermal cycles. A 483-bp DNA template is amplified successfully in the designed system and the traditional thermal cycler. This work should be interesting to persons involved in the high-temperature based reactions and genomics or cell analysis.

Keywords: polymerase chain reaction, thermal cycles, capillary, TE cooler

Procedia PDF Downloads 454

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

Abstract:

In this paper, we report a density functional study of the structural, electronic and elastic properties of the ordered phases of SrxPb1-xS ternary semiconductor alloys namely rocksalt compounds: PbS and SrS and the rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. These First-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. For the electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.

Keywords: SrxPb1-xS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW

Procedia PDF Downloads 396

Authors: I. Kurashvili, G. Darsavelidze, G. Bokuchava, A. Sichinava, I. Tabatadze

Abstract:

The impact of boron doping on the internal friction (IF) and shear modulus temperature spectra of Si_1-xGe_x(x≤0,02) monocrsytals has been investigated by reverse torsional pendulum oscillations characteristics testing. At room temperatures, microhardness and indentation modulus of the same specimens have been measured by dynamic ultra microhardness tester. It is shown that boron doping causes two kinds effect: At low boron concentration (~10¹⁵ cm^-3) significant strengthening is revealed, while at the high boron concentration (~10¹⁹ cm^-3) strengthening effect and activation characteristics of relaxation origin IF processes are reduced.

Keywords: boron, doping, internal friction, si-ge alloys, thermal treatment

Procedia PDF Downloads 457