Search results for: cohesive energies

Authors: Arturo Maldonado

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In the iron ore mining industry, the intact strength of rock units is defined using the uniaxial compressive strength (UCS). This parameter is very important for the classification of shale materials, allowing the split between rock and cohesive soils based on the magnitude of UCS. For this research, it is assumed that UCS less than or equal to 1 MPa is representative of soils. Several researchers have anticipated that the magnitude of UCS reduces with weathering progression, also since UCS is a directional property, its magnitude depends upon the rock fabric orientation. Thus, the paper presents how the UCS of shales is affected by both weathering grade and bedding orientation. The mineralogy of shales has been defined using Hyper-spectral and chemical assays to define the mineral constituents of shale and other non-shale materials. Geological classification tools have been used to define distinct lithological types, and in this manner, the author uses mineralogical datasets to recognize and isolate shales from other rock types and develop tertiary plots for fresh and weathered shales. The mineralogical classification of shales has reduced the contamination of lithology types and facilitated the study of the physical factors affecting the intact strength of shales, like anisotropic strength due to bedding orientation. The analysis of mineralogical characteristics of shales is perhaps the most important contribution of this paper to other researchers who may wish to explore similar methods.

Keywords: rock mechanics, mineralogy, shales, weathering, anisotropy

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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: Masoud Taghavi, Gholamreza Salehi, Ali Lohrasbi Nichkoohi

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Despite the growing use of renewable energies in different fields of application of this technology in the field of water supply has been less attention. Photovoltaic and wind hybrid system is that new topics in renewable energy, including photovoltaic arrays, wind turbines, a set of batteries as a storage system and a diesel generator as a backup system is. In this investigation, first climate data including average wind speed and solar radiation at any time during the year, data collection and analysis are performed in the energy. The wind turbines in four models, photovoltaic panels at the 6 position of relative power, batteries and diesel generator capacity in seven states in the two models are combined hours of operation with renewables, diesel generator and battery bank check and a hybrid system of solar power generation-wind, which is optimized conditions, are presented.

Keywords: renewable energy, wind and solar energy, hybrid systems, cloning station

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Authors: O. Hinrichs, H. Franz, G. Reiter

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Electron guns have a key function in a series of thermal processes, like EB (electron beam) melting, evaporation or welding. These techniques need a high-intensity continuous electron beam that defocuses itself due to high space charge forces. A proper beam transport throughout the magnetic focusing system can be ensured by a space charge compensation via residual gas ions. The different pressure stages in the EB gun cause various degrees of compensation. A numerical model was installed to simulate realistic charge distributions within the beam by using CST-Particle Studio code. We will present current status of beam dynamic simulations. This contribution will focus on the creation of space charge ions and their influence on beam and gun components. Furthermore, the beam transport in the gun will be shown for different beam parameters. The electron source allows to produce beams with currents of 3 A to 15 A and energies of 40 keV to 45 keV.

Keywords: beam dynamic simulation, space charge compensation, thermionic electron source, EB melting, EB thermal processing

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Authors: Meriem Harmel, Houari Khachai

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The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

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Authors: Zair Mohammed El Amine, Chemouri Hafida, Derbal Habak Hassina

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Organic photovoltaic cells are electronic devices that convert sunlight into electricity. To this end, the number of studies on organic photovoltaic cells (OVCs) is growing, and this trend is expected to continue. Computational studies are still needed to verify and prove the capability of CVOs, specifically the nanometer molecule PCBM, based on successful experimental results. In this paper, we present a theoretical and computational investigation of PCBM and PC71BM derivatives using the DFT method. On this basis, we employ independent and time-dependent density theories. HOMO, LUMO and GAPH-L energies, ionization potentials and electronic affinity are determined and found to be in agreement with experiments. Using DFT theory based on B3LYP and M062X methods with bases 6-31G (d,p) and 6-311G (d), calculations show that the most efficient acceptors are presented in the group of PC71BM derivatives and are in substantial agreement with experiments. The geometries of the structures are optimized by Gaussian 09.

Keywords: PCBM, P3HT, organic cell solar, DFT, TD-DFT

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Authors: Mohammed A. Sakr, Tarek M. Khalifa, Walid N. Mansour

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External bonding of fiber reinforced polymer (FRP) plates to reinforced concrete (RC) beams is an effective technique for flexural strengthening. This paper presents an analytical parametric study on the behavior of RC continuous beams flexurally strengthened with externally bonded FRP plates on the upper and lower fibers, conducted using simple uniaxial nonlinear finite element model (UNFEM). UNFEM is able to estimate the load-carrying capacity, different failure modes and the interfacial stresses of RC continuous beams flexurally strengthened with externally bonded FRP plates on the upper and lower fibers. The study investigated the effect of five key parameters on the behavior and moment redistribution of FRP-reinforced continuous beams. The investigated parameters were the length of the FRP plate, the width and the thickness of the FRP plate, the ratio between the area of the FRP plate to the concrete area, the cohesive shear strength of the adhesive layer, and the concrete compressive strength. The investigation resulted in a number of important conclusions reflecting the effects of the studied parameters on the behavior of RC continuous beams flexurally strengthened with externally bonded FRP plates.

Keywords: continuous beams, parametric study, finite element, fiber reinforced polymer

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Authors: Chaoyan Huang, Hongxia Zheng

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For deep space exploration and long duration interplanetary manned missions, protection of astronauts from cosmic radiation is an unavoidable problem. However, passive shielding can be little effective for protecting particles which energies are greater than 1GeV/nucleon. In this study, active magnetic protection method is adopted. Taking into account the structure and size of the end-cap, eight shielding magnetic field configurations are designed based on the Hoffman configuration. The shielding effect of shielding magnetic field structure, intensity B and thickness L on H particles with 2GeV energy is compared by test particle simulation. The result shows that the shielding effect is better with the linear type magnetic field structure in the end-cap region. Furthermore, two magnetic field configurations with better shielding effect are investigated through H and He galactic cosmic spectra. And the shielding effect of the linear type configuration adopted in the barrel and end-cap regions is best.

Keywords: galactic cosmic rays, active protection, shielding magnetic field configuration, shielding effect

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Authors: Odewumi Olatunde, Adegun Sunday

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Linguistic diversity is seen to complicate attempts to build a stable and cohesive political community. Hence, the challenge of integration is enormous in a multi-ethno-lingual country like Nigeria. In the same vein, justification for minority language rights claims in relation to broader political theories of justice, freedom and democracy cannot be ignored. It is in the light of the fore-going that this paper explores Nigeria’s experiments at language policy and planning(LPP) and the long drawn agitations for self-determination and linguistic freedom by the minority ethnic groups in the polity which has been exacerbated by the National Policy on Education language provisions. The paper succinctly reviews Nigeria’s LPP efforts and its attendant theater of conflicts; explores international attempts at evolving normative principles of freedom and equality for language policy and finally evaluates the position of the Nigerian LPP in the light of evolving international conventions. On this premise, it is concluded that giving a conscientious and honest implementation of the Nigerian language provisions as assessed from their face validity, the nation’s efforts could be exonerated from running afoul of any known civilized values and best practices. It is, therefore, recommended that an effectual and consistent commitment to implementation driven by a renewed political will is what is required for the nation to succeed in this direction.

Keywords: integration, rights, challenge, conventions, policy

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Authors: A. Kellou, L. Rouaiguia, L. Rabahi

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In the present work, the atomic hydrogen absorption trend in the GdNi5 and GdNi4Cu rare earth compounds within the hexagonal CaCu5 type of crystal structure (space group P6/mmm) is investigated. The density functional theory (DFT) combined with the generalized gradient approximation (GGA) is used to study the site preference of atomic hydrogen at 0K. The octahedral and tetrahedral interstitial sites are considered. The formation energies and structural properties are determined in order to evaluate hydrogen effects on the stability of the studied compounds. The energetic diagram of hydrogen storage is established and compared in GdNi5 and GdNi4Cu. The magnetic properties of the selected compounds are determined using spin polarized calculations. The obtained results are discussed with and without hydrogen addition taking into account available theoretical and experimental results.

Keywords: density functional theory, hydrogen storage, rare earth compounds, structural and magnetic properties

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Authors: Y. J. Chen, T. M. Yue, Z. N. Guo

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This paper reports the effects of laser energy on the characteristics of bubbles generated in the weld zone and the formation of new chemical bonds at the Polyethylene Terephthalate (PET)/Ti joint interface in laser joining of PET to Ti. The samples were produced by using different laser energies ranging from 1.5 J – 6 J in steps of 1.5 J, while all other joining parameters remained unchanged. The types of chemical bonding at the joint interface were analysed by the x-ray photoelectron spectroscopy (XPS) depth-profiling method. The results show that the characteristics of the bubbles and the thickness of the chemically bonded interface, which contains the laser generated bonds of Ti–C and Ti–O, increase markedly with increasing laser energy input. The tensile failure load of the joint depends on the combined effect of the amount and distribution of the bubbles formed and the chemical bonding intensity of the joint interface.

Keywords: laser direct joining, Ti/PET interface, laser energy, XPS depth profiling, chemical bond, tensile failure load

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Authors: Raymond Limen Njinga

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The comparator factors (Fc) for miniature research reactors are of great importance in the field of nuclear physics as it provide accurate bases for the evaluation of elements in all form of samples via ko-NAA techniques. The Fc was initially simulated theoretically thereafter, series of experiments were performed to validate the results. In this situation, the experimental values were obtained using the alloy of Au(0.1%) - Al monitor foil and a neutron flux setting of 5.00E+11 cm-2.s-1. As was observed in the inner irradiation position, the average experimental value of 7.120E+05 was reported against the theoretical value of 7.330E+05. In comparison, a percentage deviation of 2.86 (from theoretical value) was observed. In the large case of the outer irradiation position, the experimental value of 1.170E+06 was recorded against the theoretical value of 1.210E+06 with a percentage deviation of 3.310 (from the theoretical value). The estimation of equivalent dose rate at 5m from neutron flux of 5.00E+11 cm-2.s-1 within the neutron energies of 1KeV, 10KeV, 100KeV, 500KeV, 1MeV, 5MeV and 10MeV were calculated to be 0.01 Sv/h, 0.01 Sv/h, 0.03 Sv/h, 0.15 Sv/h, 0.21Sv/h and 0.25 Sv/h respectively with a total dose within a period of an hour was obtained to be 0.66 Sv.

Keywords: neutron flux, comparator factor, NAA techniques, neutron energy, equivalent dose

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Authors: Dileep Kumar, Janhavi Ramchandra Rao Kumar, Rao

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COVID-19 has ravaged the globe, and it is spreading its Spectre day by day. In the absence of established drugs, this disease has created havoc. Some of the infected persons are symptomatic or asymptomatic. The respiratory system, cardiac system, digestive system, etc. in human beings are affected by this virus. In our present investigation, we have undertaken a study of the Indian Ayurvedic herb, Ocimum sanctum against SARS-CoV-2 using molecular docking and dynamics studies. The docking analysis was performed on the Glide module of Schrödinger suite on two different proteins from SARS-CoV-2 viz. NSP15 Endoribonuclease and spike receptor-binding domain. MM-GBSA based binding free energy calculations also suggest the most favorable binding affinities of carvacrol, β elemene, and β caryophyllene with binding energies of −61.61, 58.23, and −54.19 Kcal/mol respectively with spike receptor-binding domain and NSP15 Endoribonuclease. It rekindles our hope for the design and development of new drug candidates for the treatment of COVID19.

Keywords: molecular docking, COVID-19, ocimum sanctum, binding energy

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Authors: Theophilius Adekunle Tinuoye

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Trade unions are groups formed essentially to promote, articulate and enhance the welfare of workers. They are expected to defend the workers interests and participate actively in workplace exchanges. But for trade unions to function effectively and actualize their lofty aspirations in the context of the current dynamic and ever-changing industrial relations context, they must not only have qualified and competent leaders, but also flexible and effective structure, systems, organograms, constitution, and administrative processes in place to compliment their policies and programmes. An important aspect of industrial relations is the existence of cordial tripartite or bipartite interactions between stakeholders and other social partners that are indispensable to the creation of positive and mutually beneficial exchanges and outcomes. This paper canvassed that unions must be structurally viable and administratively cohesive in order to be effective, pragmatic, functional and remain relevant. It also argued that weak, structurally deficient and less organized unions often find it immensely difficult to actualize workers goals. Finally, it outlined basic principles that will enhance union administration, guarantee that unions will continue to satisfy the yearnings of its members in these trying times and finally foster peaceful industrial relations climate and cordial labor relations between trade unions, employers /management and government.

Keywords: governance, labor relations, trade unions, workers

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Authors: Z. I Jeeva

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The establishment of municipalities in South Africa has been a long and difficult process; 25 years later, it still appears to be evolving. In 1994, the new democratic government undertook to restructure the country’s racially segregated administrative structure by integrating areas to form cohesive municipal entities that would allow for the more efficient administration management of the regions. It planned to achieve this within a short seven-year period from 1993 to 2000, which was to be divided into three phases, namely, the pre-interim phase from 1994 to1995, the interim phase from 1996 to 1999, and the post-interim phase from 2000 onwards. However, the extensive integrated municipal approach was easier to pen on paper than to implement in practice. This paper seeks to explore the South African spatial reform process from 1993 to 2020, by analyzing policy documents and literature in order to determine how exactly the government attempted to achieve this. The study found that the spatial restructuring process was particularly complex since the democratic government inherited an unequal society located on a fragmented spatial landscape of which there was limited knowledge with many unresolved issues. Furthermore, the study found that there is a lack of literature on the topic from an urban planning perspective and calls for further research to ensure the formation of more efficient administrative regions.

Keywords: categorization, demarcation, municipalities, racial integration, spatial reform

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Authors: A. Mostafa

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This paper presents a numerical study on determination of ballistic limit velocity (V₅₀) of stainless steel 304 (SS 304) used in manufacturing security screens. The simulated ballistic impact tests were conducted on clamped sheets with different thicknesses using ABAQUS/Explicit nonlinear finite element (FE) package. The ballistic limit velocity was determined using three approaches, namely: numerical tests based on material properties, FE calculated residual velocities and FE calculated residual energies. Johnson-Cook plasticity and failure criterion were utilized to simulate the dynamic behaviour of the SS 304 under various strain rates, while the well-known Lambert-Jonas equation was used for the data regression for the residual velocity and energy model. Good agreement between the investigated numerical methods was achieved. Additionally, the dependence of the ballistic limit velocity on the sheet thickness was observed. The proposed approaches present viable and cost-effective assessment methods of the ballistic performance of SS 304, which will support the development of robust security screen systems.

Keywords: ballistic velocity, stainless steel, numerical approaches, security screen

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Authors: K. Kusakana

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A hybrid energy system is a combination of renewable energy sources with back up, as well as a storage system used to respond to given load energy requirements. Given that the electrical output of each renewable source is fluctuating with changes in weather conditions, and since the load demand also varies with time; one of the main attributes of hybrid systems is to be able to respond to the load demand at any time by optimally controlling each energy source, storage and back-up system. The induced optimization problem is to compute the optimal operation control of the system with the aim of minimizing operation costs while efficiently and reliably responding to the load energy requirement. Current optimization research and development on hybrid systems are mainly focusing on the sizing aspect. Thus, the aim of this paper is to report on the state-of-the-art of optimal operation control of hybrid renewable energy systems. This paper also discusses different challenges encountered, as well as future developments that can help in improving the optimal operation control of hybrid renewable energy systems.

Keywords: renewable energies, hybrid systems, optimization, operation control

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Authors: Mohamed Ayoub

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We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).

Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor

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Authors: Iman Farasat, Howard M. Salis

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Engineered genetic circuits reprogram cellular behavior to act as living computers with applications in detecting cancer, creating self-controlling artificial tissues, and dynamically regulating metabolic pathways. Phenemenological models are often used to simulate and design genetic circuit behavior towards a desired behavior. While such models assume that each circuit component’s function is modular and independent, even small changes in a circuit (e.g. a new promoter, a change in transcription factor expression level, or even a new media) can have significant effects on the circuit’s function. Here, we use statistical thermodynamics to account for the several factors that control transcriptional regulation in bacteria, and experimentally demonstrate the model’s accuracy across 825 measurements in several genetic contexts and hosts. We then employ our first principles model to design, experimentally construct, and characterize a family of signal amplifying genetic circuits (genetic OpAmps) that expand the dynamic range of cell sensors. To develop these models, we needed a new approach to measuring the in vivo binding free energies of transcription factors (TFs), a key ingredient of statistical thermodynamic models of gene regulation. We developed a new high-throughput assay to measure RNA polymerase and TF binding free energies, requiring the construction and characterization of only a few constructs and data analysis (Figure 1A). We experimentally verified the assay on 6 TetR-homolog repressors and a CRISPR/dCas9 guide RNA. We found that our binding free energy measurements quantitatively explains why changing TF expression levels alters circuit function. Altogether, by combining these measurements with our biophysical model of translation (the RBS Calculator) as well as other measurements (Figure 1B), our model can account for changes in TF binding sites, TF expression levels, circuit copy number, host genome size, and host growth rate (Figure 1C). Model predictions correctly accounted for how these 8 factors control a promoter’s transcription rate (Figure 1D). Using the model, we developed a design framework for engineering multi-promoter genetic circuits that greatly reduces the number of degrees of freedom (8 factors per promoter) to a single dimensionless unit. We propose the Ptashne (Pt) number to encapsulate the 8 co-dependent factors that control transcriptional regulation into a single number. Therefore, a single number controls a promoter’s output rather than these 8 co-dependent factors, and designing a genetic circuit with N promoters requires specification of only N Pt numbers. We demonstrate how to design genetic circuits in Pt number space by constructing and characterizing 15 2-repressor OpAmp circuits that act as signal amplifiers when within an optimal Pt region. We experimentally show that OpAmp circuits using different TFs and TF expression levels will only amplify the dynamic range of input signals when their corresponding Pt numbers are within the optimal region. Thus, the use of the Pt number greatly simplifies the genetic circuit design, particularly important as circuits employ more TFs to perform increasingly complex functions.

Keywords: transcription factor, synthetic biology, genetic circuit, biophysical model, binding energy measurement

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Authors: Abdull Halim

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The Standard Penetration Test (SPT-N) is the most common in situ test for soil investigations. The Shearing Seismic Standard Penetration Test (SSPT-N), on the other hand, is a new method using shearing wave with propagation exponent equation between the shearing wave, Vs., and hardness, N values without any need for borehole data. Due to the fast and accurate results that can be obtained, the SSPT has found many applications such as in the field rectification buried pipe line, the acid tank settlement and foundation design analyses, and the quality control assessment. Many geotechnical regimes and properties have attempted to correlate both the SSPT and the SPT-N values. Various foundation design methods have been developed based on the outcomes of these tests. Hence, it is pertinent to correlate these tests so that either one of the test can be used in the absence of the other, especially for preliminary evaluation and design purposes. The primary purpose of this study was to investigate the relationship between the SSPT-N and SPT-N values for different types of cohesive soil in Peninsular Malaysia. Data were collected from four different sites, and the correlations were established between the hardness N values, principal stress-strain Mohr circle curve, cohesion, friction angle and vertical effective stress. A positive exponent relationship was found between the shearing wave, sVs., and the hardness N values of the soil. In general, the SSPT-N value was slightly lower than the SPT-N value due to the upper limit boundary of the soil layer.

Keywords: InsituSoil determination; shearing wave; hardness; correlation, SSPT-N, SPT-N

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Authors: Kaixuan Feng, Ruixiang Lin, Yuyan Hu, Yuheng Feng, Dezhen Chen, Tongcheng Cao

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In this study, we propose a reaction system for the low-temperature reduction of NO by H₂ on carbon-based materials decorated with 5%wt. Ni. This cost-effective catalyst system efficiently utilizes pyrolysis carbon-based materials and waste hydrogen. Additionally, it yields environmentally friendly products without requiring extra heat sources in practical SCR devices. Density functional theory elucidates the mechanism of NO heterogeneous reduction by H₂ on Ni-decorated char surfaces. Two distinct reaction paths were identified, one involving the intermediate product N₂O and the other not. These pathways exhibit different rate-determination steps and activation energies. Kinetic analysis indicates that the N₂O byproduct pathway has a lower activation energy. Experimental results corroborate the theoretical findings. Thus, this research enhances our mechanistic understanding of the NO-H₂ reaction over char and offers insights for optimizing catalyst design in low-temperature NO reduction.

Keywords: char-based catalysis, NO reduction, DFT study, heterogeneous reaction, low-temperature H₂-reduction

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Authors: Alya A. Arabi

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Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction.

Keywords: bioisosteres, carboxylic acid, density functional theory, electrostatic potential, tetrazole

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: Bekhedda Kheira

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Rare earth-doped luminescent materials (Ce, Eu, Yb, Tb, etc.) are now widely used in flat-screen displays, fluorescent lamps, and photovoltaic solar cells. They exhibit several fine emission bands in a spectral range from near UV to infrared when added to inorganic materials. This study chose cerium oxide (CeO2) because of its exceptional intrinsic properties, energy levels, and ease of implementation of doped layer synthesis. In this study, thin films were obtained by the evaporation deposition technique of cerium oxide (CeO2) on silicon Nitride (SiNx) layers and then annealing under nitrogen N2. The characterization of these films was carried out by different techniques, scanning electron microscopy (SEM) to visualize morphological properties and (EDS) was used to determine the elemental composition of individual dots, optical analysis characterization of thin films was studied by a spectrophotometer in reflectance mode to determine different energies gap of the nanostructured layers and to adjust these values for the photovoltaic application.

Keywords: thin films, photovoltaic, rare earth, evaporation

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Authors: Marisé García Batlle, Juan Manuel Navarrete Tejero

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In aquatic ecosystems, the main indicators of pollution are contaminated sediments, which are the primary repository of radionuclides and chemicals elements in the marine environment. Radioactive Contamination Factor (RCF) has been proposed as a suitable unit to measure the magnitude of radioactive contamination at global scale, caused mainly by more than 2,000 nuclear explosions tests performed during the 1945-65 period. It is obtained as percentage of contaminant radioactivity (¹³⁷Cs) compared to natural radioactivity (⁴⁰K), both expressed in Bq/g of marine sediments conditioned in Marinelli containers and detected in both NaI(Tl) and HPGe detectors. So, in this paper samples of marine sediments were taken up along the occidental Cuban coasts and analyzed by gamma spectrometry for the determination of gamma-emitting radioisotopes with energies between 60 and 2000 keV. The results proved that the proposed method is simple and suitable to evaluated radioactive contamination. Also, the RCF values provide an appropriate indicator to predict which pollution levels in the future will be and if the rate will go down as disintegrates the ¹³⁷Cs present when only 2,4 half-lives have passed away.

Keywords: Cuba, gamma spectrometry, marine sediments, radioactive pollution

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Ouafek Nora, Keghouche Nassira, Dehdouh Heider, Untidt Carlos

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A lot of knowledge has been accumulated on the metal clusters supported on oxide surfaces because of their multiple applications in microelectronics, heterogeneous catalysis, and magnetic devices. In this work, the surface state of Ni / MgO has been studied by XPS (X-ray Photoemission Spectroscopy). The samples were prepared by impregnation with ion exchange Ni²⁺ / MgO, followed by either a thermal treatment in air (T = 100 -350 ° C) or a gamma irradiation (dose 100 kGy, 25 kGy dose rate h -1). The obtained samples are named after impregnation NMI, NMR after irradiation, and finally NMC(T) after calcination at the temperature T (T = 100-600 °C). A structural study by XRD and HRTEM reveals the presence of nanoscaled Ni-Mg intermetallic phases (Mg₂Ni, MgNi₂, and Mg₆Ni) and magnesium hydroxide. Mg(OH)₂ in nanometric range (2- 4 nm). Mg-Ni compounds are of great interest in energy fields (hydrogen storage…). XPS spectra show two Ni2p peaks at energies of about 856.1 and 861.9 eV, indicating that the nickel is primarily in an oxidized state on the surface. The shift of the main peak relative to the pure NiO (856.1 instead of 854.0 eV) suggests that in addition to oxygen, nickel is engaged in another link with magnesium. This is in agreement with the O1s spectra which present an overlap of peaks corresponds to NiO and MgO, at a calcination temperature T ≤ 300 °C.

Keywords: XPS, XRD, nanoparticules, Ni-MgO

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Authors: Jiahui Song, Ravindra P. Joshi

Abstract:

One of the biggest obstacles to human space exploration of the solar system is the risk posed by prolonged exposure to space radiation. It is generally agreed that particles with energies around 1-2 GeV per nucleon are the most damaging to humans. Passive shielding techniques entail using solid material to create a shield that prevents particles from penetrating a given region by absorbing the energy of incident particles. Previous techniques resulted in adding ‘dead mass’ to spacecraft, which is not an economically viable solution. Additionally, collisions of the incoming ionized particles with traditional passive protective material lead to secondary radiation. This study develops an enhanced hybrid active space radiation bio-shielding concept, a combination of the electrostatic and magnetostatic shielding, by varying the size of the magnetic ring, and by having multiple current-carrying rings, to mitigate the biohazards of severe space radiation for the success of deep-space explorations. The simulation results show an unprecedented reduction of 1GeV GCR (Galactic Cosmic Rays) proton transmission to about 15%.

Keywords: bio-shielding, electrostatic, magnetostatic, radiation

Procedia PDF Downloads 358

Authors: Robin Ratnasingham, Maher Elshakankiri

Abstract:

This research report will look at how to make a smart washroom to increase public hygiene and cleanliness. The system would use IoT devices to pick up various activities in the washroom and notify the appropriate stakeholders or devices to regulate the condition of the washroom. As more people are required to physically go back to the office or school, ensuring a clean and sanitized washroom is even more important now than before. It would help prevent virus outbreaks and safeguard the organization from shutdowns or slowdowns in their business. A framework of the suggested smart washroom was introduced to help reduce the chances of a virus outbreak. Most organizations outsource renovation or implementation to an external party. Using the smart washroom framework, we looked at vendors that provide smart washroom solutions. There are IoT vendors that cannot match the framework, and there are vendors that can support the framework design. This segment is a niche market, and most of the devices are similar in their basic functions. However, all the vendors have unique characteristics to give them a competitive advantage over the rest of the IoT washroom companies. Ultimately, the organization would need to decide if they want to add IoT devices to enable smart capability or renovate the washroom to create a fluid IoT smart washroom design. The report would introduce an IoT smart washroom framework to help organizations design a cohesive preventive measure network for the daily maintenance routine. The framework is designed to help understand how to manage washroom cleanliness more efficiently and to provide guidance in achieving this goal. The leading result is eliminating potential viral outbreaks that could jeopardize the organization.

Keywords: IoT, smart washroom, public hygiene, cleanliness, virus outbreaks, safeguard

Procedia PDF Downloads 66

Authors: A. Umar, A. Tamimi

Abstract:

Development of new types of concrete with improved performance is a very important issue for the whole building industry. The development is based on the optimization of the concrete mix design, with an emphasis not only on the workability and mechanical properties but also to the durability and the reliability of the concrete structure in general. Self-compacting concrete (SCC) is a high-performance material designed to flow into formwork under its own weight and without the aid of mechanical vibration. At the same time it is cohesive enough to fill spaces of almost any size and shape without segregation or bleeding. Construction time is shorter and production of SCC is environmentally friendly (no noise, no vibration). Furthermore, SCC produces a good surface finish. Despite these advantages, SCC has not gained much local acceptance though it has been promoted in the Middle East for the last ten to twelve years. The reluctance in utilizing the advantages of SCC, in Bahrain, may be due to lack of research or published data pertaining to locally produced SCC. Therefore, there is a need to conduct studies on SCC using locally available material supplies. From the literature, it has been observed that the use of viscosity modifying admixtures (VMA), micro silica and glass fibers have proved to be very effective in stabilizing the rheological properties and the strength of fresh and hardened properties of self-compacting concrete (SCC). Therefore, in the present study, it is proposed to carry out investigations of SCC with combinations of various dosages of VMAs with and without micro silica and glass fibers and to study their influence on the properties of fresh and hardened concrete.

Keywords: self-compacting concrete, viscosity modifying admixture, micro silica, glass fibers

Procedia PDF Downloads 618