Search results for: pharmaceutical calculations

Authors: Irna Malganova

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The paper assessed the effectiveness of the use of urban functional zoning using the method of M.A. Kramer by the example of Kazan city (Republic of Tatarstan, Russian Federation) using geoinformation technologies. On the basis of the data obtained, the calculations were carried out to obtain data on population density, overcoming geographic determinism, as well as the effectiveness of the formation of urban frameworks. The authors proposed recommendations for the effectiveness of municipal frameworks in the period from 2018 to 2021: economic, social, environmental and social. The study of effective territorial planning in a given period allows to display of the dynamics of planning changes, as well as assessment of changes in the formation of urban frameworks. Based on the incoming data obtained from the master plan of the municipal formation of Kazan, in the period from 2018 to 2021, there was an increase in population by 13841 people or 1.1% of the values of 2018. In addition, the area of Kazan increased by 2419.6 hectares. In the structure of the distribution of areas of functional zones, there was an increase in such zones of the municipality as zones of residential and public purpose. Changes in functional zoning, as well as territories requiring reorganization, are presented using geoinformation technologies in open-source software Quantum Geographic Information System (QGIS 3.32). According to the calculations based on the method of functional zoning efficiency by M.A. Kreimer, the territorial-planning structure of Kazan City is quite effective. However, in the development of spatial planning concepts, it is possible to emphasize the weakened interest of the population in the development of territorial planning documents. Thus, the approach to spatial planning of Kazan differs from foreign methods and approaches based on the joint development of planning directions and development of territories of municipalities between the developers of the planning structure, business representatives and the population. The population plays the role of the target audience on which territorial planning is oriented. It follows that there is a need to satisfy the opinions and demands of the population.

Keywords: spatial development, metamorphosis, Kazan city, spatial planning, efficiency, geographic determinism., GIS, QGIS

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Authors: Katarzyna Falkowicz

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The work focused on the original concept of a thin-walled plate element with a cut-out, for use as a spring or load-bearing element. The subject of the study were rectangular plates with a cut-out with variable geometrical parameters and with a variable angle of fiber arrangement, made of a carbon-epoxy composite with high strength properties in an asymmetrical arrangement, subjected to uniform compression. The influence of geometrical parameters of the cut-out and the angle of fiber arrangement on the value of critical load of the structure and buckling form was investigated. Uniform thin plates are relatively cheap to manufacture, however due to their low bending stiffness; they can carry relatively small loads. The lowest form of loss of plate stability, which is the bending form, leads to its rapid destruction due to high deflection increases, with a slight increase in compressive load - low rigidity of the structure. However, the stiffness characteristics of the structure change significantly when the work of plate is forcing according to the higher flexural-torsional form of buckling. The plate is able to carry a much higher compressive load while maintaining much stiffer work characteristics in the post-critical range. The calculations carried out earlier show that plates with forced higher form of buckling are characterized by stable, progressive paths of post-critical equilibrium, enabling their use as elastic elements. The characteristics of such elements can be designed in a wide range by changing the geometrical parameters of the cut-out, i.e. height and width as well as by changing the angle of fiber arrangement The commercial ABAQUS program using the finite element method was used to develop the discrete model and perform numerical calculations. The obtained results are of significant practical importance in the design of structures with elastic elements, allowing to achieve the required maintenance characteristics of the device.

Keywords: buckling mode, numerical method, unsymmetrical laminates, thin-walled elastic elements

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Authors: Ahmad Abdul-Razzak Aboudi Al-Issa

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Thermal is the main important aspect in any hydraulic system since it is affected on the hydraulic system performance. Therefore must be simulated the hydraulic system -that was designed- in this aspect before constructing it. In this study, an existed expert system was using to simulate the thermal aspect of a designed hydraulic system that will be used in an industrial field. The expert system which is used in this study is (Hydraulic System Calculations), and its symbol (HSC). HSC had been designed and coded in an interactive program userfriendly named (Microsoft Visual Basic 2010).

Keywords: fluid power, hydraulic system, thermal and hydrodynamic, expert system

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Authors: Lijuan Li

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Nitric oxide (NO) has become a fascinating entity in biological chemistry over the past few years. It is a gaseous lipophilic radical molecule that plays important roles in several physiological and pathophysiological processes in mammals, including activating the immune response, serving as a neurotransmitter, regulating the cardiovascular system, and acting as an endothelium-derived relaxing factor. NO functions in eukaryotes both as a signal molecule at nanomolar concentrations and as a cytotoxic agent at micromolar concentrations. The latter arises from the ability of NO to react readily with a variety of cellular targets leading to thiol S-nitrosation, amino acid N-nitrosation, and nitrosative DNA damage. Nitric oxide can readily bind to metals to give metal-nitrosyl (M-NO) complexes. Some of these species are known to play roles in biological NO storage and transport. These complexes have different biological, photochemical, or spectroscopic properties due to distinctive structural features. These recent discoveries have spawned a great interest in the development of transition metal complexes containing NO, particularly its iron complexes that are central to the role of nitric oxide in the body. Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Our research focuses on isolation and structural studies of non-heme iron nitrosyls that mimic biologically active compounds and can potentially be used for anticancer drug therapy. We have shown that reactions between Fe(NO)2(CO)2 and a series of imidazoles generated new non-heme iron nitrosyls of the form Fe(NO)2(L)2 [L = imidazole, 1-methylimidazole, 4-methylimidazole, benzimidazole, 5,6-dimethylbenzimidazole, and L-histidine] and a tetrameric cluster of [Fe(NO)2(L)]4 (L=Im, 4-MeIm, BzIm, and Me2BzIm), resulted from the interactions of Fe(NO)2 with a series of substituted imidazoles was prepared. Recently, a series of sulfur bridged iron di nitrosyl complexes with the general formula of [Fe(µ-RS)(NO)2]2 (R = n-Pr, t-Bu, 6-methyl-2-pyridyl, and 4,6-dimethyl-2-pyrimidyl), were synthesized by the reaction of Fe(NO)2(CO)2 with thiols or thiolates. Their structures and properties were studied by IR, UV-vis, 1H-NMR, EPR, electrochemistry, X-ray diffraction analysis and DFT calculations. IR spectra of these complexes display one weak and two strong NO stretching frequencies (νNO) in solution, but only two strong νNO in solid. DFT calculations suggest that two spatial isomers of these complexes bear 3 Kcal energy difference in solution. The paramagnetic complexes [Fe2(µ-RS)2(NO)4]-, have also been investigated by EPR spectroscopy. Interestingly, the EPR spectra of complexes exhibit an isotropic signal of g = 1.998 - 2.004 without hyperfine splitting. The observations are consistent with the results of calculations, which reveal that the unpaired electron dominantly delocalize over the two sulfur and two iron atoms. The difference of the g values between the reduced form of iron-sulfur clusters and the typical monomeric di nitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.

Keywords: di nitrosyl iron complex, metal nitrosyl, non-heme iron, nitric oxide

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Authors: Jiwuer Jilili, Fabrizio Cossu, Udo Schwingenschlogl

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By first-principles calculations we investigate the structural, electronic, and magnetic properties of the (LaMnO3)2/(SrTiO3)2 superlattice. We find that a monoclinic C2h symmetry is energetically favorable and that the spins order ferromagnetically. Under both compressive and tensile uniaxial strain the electronic structure of the superlattice shows a half-metallic character. In particular, a fully spin-polarized two-dimensional electron gas, which traces back to the Ti 3dxy orbitals, is achieved under compressive uniaxial strain.

Keywords: manganite, strain, 2DEG, superlattice

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Authors: S. Louhibi-Fasla, H. Rekab Djabri, H. Achour

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The aim of this work is to investigate the structural phase-transitions and electronic properties of copper halides. Our calculations were performed within the PLW extension to the first principle FPLMTO method, which enables an accurate treatment of all kinds of structures including the open ones. Results are given for lattice parameters, bulk modulus and its first derivatives in five different surface phases, and are compared with the available theoretical and experimental data. In the zinc-blende (B3) and PbO (B10) phases, the fundamental gap remains direct with both the top of VB and the bottom of CB located at Γ.

Keywords: FPLMTO, structural properties, Copper halides, phase transitions, ground state phase

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Authors: Desmond Appiah, Fan Zhang, Shouqi Yuan, Wei Xueyuan, Stephen N. Asomani

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The side channel pump has distinctive hydraulic performance characteristics over other vane pumps because of its generation of high pressure heads in only one impeller revolution. Hence, there is soaring utilization and application in the fields of petrochemical, food processing fields, automotive and aerospace fuel pumping where high heads are required at low flows. The side channel pump is characterized by unstable flow because after fluid flows into the impeller passage, it moves into the side channel and comes back to the impeller again and then moves to the next circulation. Consequently, the flow leaves the side channel pump following a helical path. However, the pressure fluctuation exhibited in the flow greatly contributes to the unwanted noise and vibration which is associated with the flow. In this paper, a side channel pump prototype was examined thoroughly through numerical calculations based on SST k-ω turbulence model to ascertain the pressure fluctuation behavior. The pressure fluctuation intensity of the 3D unstable flow dynamics were carefully investigated under different working conditions 0.8QBEP, 1.0 QBEP and 1.2QBEP. The results showed that the pressure fluctuation distribution around the pressure side of the blade is greater than the suction side at the impeller and side channel interface (z=0) for all three operating conditions. Part-load condition 0.8QBEP recorded the highest pressure fluctuation distribution because of the high circulation velocity thus causing an intense exchanged flow between the impeller and side channel. Time and frequency domains spectra of the pressure fluctuation patterns in the impeller and the side channel were also analyzed under the best efficiency point value, QBEP using the solution from the numerical calculations. It was observed from the time-domain analysis that the pressure fluctuation characteristics in the impeller flow passage increased steadily until the flow reached the interrupter which separates low-pressure at the inflow from high pressure at the outflow. The pressure fluctuation amplitudes in the frequency domain spectrum at the different monitoring points depicted a gentle decreasing trend of the pressure amplitudes which was common among the operating conditions. The frequency domain also revealed that the main excitation frequencies occurred at 600Hz, 1200Hz, and 1800Hz and continued in the integers of the rotating shaft frequency. Also, the mass flow exchange plots indicated that the side channel pump is characterized with many vortex flows. Operating conditions 0.8QBEP, 1.0 QBEP depicted less and similar vortex flow while 1.2Q recorded many vortex flows around the inflow, middle and outflow regions. The results of the numerical calculations were finally verified experimentally. The performance characteristics curves from the simulated results showed that 0.8QBEP working condition recorded a head increase of 43.03% and efficiency decrease of 6.73% compared to 1.0QBEP. It can be concluded that for industrial applications where the high heads are mostly required, the side channel pump can be designed to operate at part-load conditions. This paper can serve as a source of information in order to optimize a reliable performance and widen the applications of the side channel pumps.

Keywords: exchanged flow, pressure fluctuation, numerical simulation, side channel pump

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Authors: Nayla El-Kork, Farah Korjieh, Ahmed Bentiba, Mahmoud Korek

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Ab-initio calculations have been performed to investigate the spectroscopic constants for the diatomic compound BeF. Values of the internuclear distance Re, the harmonic frequency ωe, the rotational constants Be, the electronic transition energy with respect to the ground state Te, the eignvalues Ev, the abscissas of the turning points Rmin, Rmax, the rotational constants Bv and the centrifugal distortion constants Dv have been calculated for the molecule’s ground and excited electronic states. Results are in agreement with experimental data.

Keywords: spectroscopic constant, potential energy curve, diatomic molecule, spectral analysis

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Authors: Martin Mensinger, Marjolaine Pfaffinger, Matthias Haslbeck

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The maintenance and expansion of the railway network represents a central task for transport planning in the future. In addition to the ultimate limit states, the aspects of resource conservation and sustainability are increasingly more necessary to include in the basic engineering. Therefore, as part of the AiF research project, ‘Integrated assessment of steel and composite railway bridges in accordance with sustainability criteria’, the entire lifecycle of engineering structures is involved in planning and evaluation, offering a way to optimize the design of steel bridges. In order to reduce the life cycle costs and increase the profitability of steel structures, it is particularly necessary to consider the demands on hanger connections resulting from fatigue. In order for accurate analysis, a number simulations were conducted as part of the research project on a finite element model of a reference bridge, which gives an indication of the internal forces of the individual structural components of a tied arch bridge, depending on the stress incurred by various types of trains. The calculations were carried out on a detailed FE-model, which allows an extraordinarily accurate modeling of the stiffness of all parts of the constructions as it is made up surface elements. The results point to a large impact of the formation of details on fatigue-related changes in stress, on the one hand, and on the other, they could depict construction-specific specifics over the course of adding stress. Comparative calculations with varied axle-stress distribution also provide information about the sensitivity of the results compared to the imposition of stress and axel distribution on the stress-resultant development. The calculated diagrams help to achieve an optimized hanger connection design through improved durability, which helps to reduce the maintenance costs of rail networks and to give practical application notes for the formation of details.

Keywords: fatigue, influence line, life cycle, tied arch bridge

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Authors: Sankara Ganesh Dhoopam, Phaneendra Aduri

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Lattice towers are light weight structures which are primarily governed by the effects of wind loading. Ensuring a precise assessment of wind loads on the tower structure, antennas, and associated equipment is vital for the safety and efficiency of tower design. Earlier, the Indian standards are not available for design of telecom towers. Instead, the industry conventionally relied on the general building wind loading standard for calculating loads on tower components and the transmission line tower design standard for designing the angular members of the towers. Subsequently, the Bureau of Indian Standards (BIS) revised these standards and angular member design standard. While the transmission line towers are designed using the above standard, a full-scale model test will be done to prove the design. Telecom angular towers are also designed using the same with overload factor/factor of safety without full scale tower model testing. General construction in steel design code is available with limit state design approach and is applicable to the design of general structures involving angles and tubes but not used for angle member design of towers. Recently, in response to the evolving industry needs, the Bureau of Indian Standards (BIS) introduced a new standard titled “Isolated Towers, Masts, and Poles using structural steel -Code of practice” for the design of telecom towers. This study focuses on a 40m four legged angular tower to compare loading calculations and member designs between old and new standards. Additionally, a comparative analysis aligning with the new code provisions with international loading and design standards with a specific focus on American standards has been carried out. This paper elaborates code-based provisions used for load and member design calculations, including the influence of "ka" area averaging factor introduced in new wind load case.

Keywords: telecom, angular tower, PLS tower, GSM antenna, microwave antenna, IS 875(Part-3):2015, IS 802(Part-1/sec-2):2016, IS 800:2007, IS 17740:2022, ANSI/TIA-222G, ANSI/TIA-222H.

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Authors: Nadeen Felemban, Hamsa Banjer, Rabaah Jaafari

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One of the most common hazards in the pharmaceutical industry is the chemical hazard, which can cause harm or develop occupational health diseases/illnesses due to chronic exposures to hazardous substances. Therefore, a chemical agent management system is required, including hazard identification, risk assessment, controls for specific hazards and inspections, to keep your workplace healthy and safe. However, routine management monitoring is also required to verify the effectiveness of the control measures. Moreover, Betamethasone Valerate and Clobetasol Propionate are some of the APIs (Active Pharmaceutical Ingredients) with highly hazardous classification-Occupational Hazard Category (OHC 4), which requires a full containment (ECA-D) during handling to avoid chemical exposure. According to Safety Data Sheet, those chemicals are reproductive toxicants (reprotoxicant H360D), which may affect female workers’ health and cause fatal damage to an unborn child, or impair fertility. In this study, qualitative (chemical Risk assessment-qCRA) was conducted to assess the chemical exposure during handling of Betamethasone Valerate and Clobetasol Propionate in pharmaceutical laboratories. The outcomes of qCRA identified that there is a risk of potential chemical exposure (risk rating 8 Amber risk). Therefore, immediate actions were taken to ensure interim controls (according to the Hierarchy of controls) are in place and in use to minimize the risk of chemical exposure. No open handlings should be done out of the Steroid Glove Box Isolator (SGB) with the required Personal Protective Equipment (PPEs). The PPEs include coverall, nitrile hand gloves, safety shoes and powered air-purifying respirators (PAPR). Furthermore, a quantitative assessment (personal air sampling) was conducted to verify the effectiveness of the engineering controls (SGB Isolator) and to confirm if there is chemical exposure, as indicated earlier by qCRA. Three personal air samples were collected using an air sampling pump and filter (IOM2 filters, 25mm glass fiber media). The collected samples were analyzed by HPLC in the BV lab, and the measured concentrations were reported in (ug/m3) with reference to Occupation Exposure Limits, 8hr OELs (8hr TWA) for each analytic. The analytical results are needed in 8hr TWA (8hr Time-weighted Average) to be analyzed using Bayesian statistics (IHDataAnalyst). The results of the Bayesian Likelihood Graph indicate (category 0), which means Exposures are de "minimus," trivial, or non-existent Employees have little to no exposure. Also, these results indicate that the 3 samplings are representative samplings with very low variations (SD=0.0014). In conclusion, the engineering controls were effective in protecting the operators from such exposure. However, routine chemical monitoring is required every 3 years unless there is a change in the processor type of chemicals. Also, frequent management monitoring (daily, weekly, and monthly) is required to ensure the control measures are in place and in use. Furthermore, a Similar Exposure Group (SEG) was identified in this activity and included in the annual health surveillance for health monitoring.

Keywords: occupational health and safety, risk assessment, chemical exposure, hierarchy of control, reproductive

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Authors: Zamira Sattinova, Tassybek Bekenov

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The article is devoted to modeling the technology of hot casting of beryllium oxide ceramics. The stages of ultrasonic activation of beryllium oxide slurry in the plant vessel to improve the rheological property, hot casting in the moulding cavity with cooling and solidification of the casting are described. Thermoplastic slurry (hereinafter referred to as slurry) shows the rheology of a non-Newtonian fluid with yield and plastic viscosity. Cooling-solidification of the slurry in the forming cavity occurs in the liquid, taking into account crystallization and solid state. In this work is the method of calculation of hot casting of the slurry using the method of effective molecular viscosity of viscoplastic fluid. It is shown that the slurry near the cooled wall is in a state of crystallization and plasticity, and the rest may still be in the liquid phase. Nonuniform distribution of temperature, density and concentration of kinetically free binder takes place along the cavity section. This leads to compensation of shrinkage by the influx of slurry from the liquid into the crystallization zones and plasticity of the castings. In the plasticity zone, the shrinkage determined by the concentration of kinetically free binder is compensated under the action of the pressure gradient. The solidification mechanism, as well as the mechanical behavior of the casting mass during casting, the rheological and thermophysical properties of the thermoplastic BeO slurry due to ultrasound exposure have not been well studied. Nevertheless, experimental data allow us to conclude that the effect of ultrasonic vibrations on the slurry mass leads to it: a change in structure, an increase in technological properties, a decrease in heterogeneity and a change in rheological properties. In the course of experiments, the effect of ultrasonic treatment and its duration on the change in viscosity and ultimate shear stress of the slurry depending on temperature (55-75℃) and the mass fraction of the binder (10 - 11.7%) have been studied. At the same time, changes in these properties before and after ultrasound exposure have been analyzed, as well as the nature of the flow in the system under study. The experience of operating the unit with ultrasonic impact has shown that at the same time, the casting capacity of the slurry increases by an average of 15%, and the viscosity decreases by more than half. Experimental study of physicochemical properties and phase change with simultaneous consideration of all factors affecting the quality of products in the process of continuous casting is labor-intensive. Therefore, an effective way to control the physical processes occurring in the formation of articles with predetermined properties and shapes is to simulate the process and determine its basic characteristics. The results of the calculations show the whole stage of hot casting of beryllium oxide slurry, taking into account the change in its state of aggregation. Ultrasonic treatment improves rheological properties and increases the fluidity of the slurry in the forming cavity. Calculations show the influence of velocity, temperature factors and structural data of the cavity on the cooling-solidification process of the casting. In the calculations, conditions for molding with shrinkage of the slurry by hot casting have been found, which makes it possible to obtain a solidifying product with a uniform beryllium oxide structure at the outlet of the cavity.

Keywords: hot casting, thermoplastic slurry molding, shrinkage, beryllium oxide

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Authors: A. Douara, N. Kermas, B. Djellouli

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In this study, we report calculations of gate capacitance of AlGaN/GaN HEMTs with nextnano device simulation software. We have used a physical gate capacitance model for III-V FETs that incorporates quantum capacitance and centroid capacitance in the channel. These simulations explore various device structures with different values of barrier thickness and channel thickness. A detailed understanding of the impact of gate capacitance in HEMTs will allow us to determine their role in future 10 nm physical gate length node.

Keywords: gate capacitance, AlGaN/GaN, HEMTs, quantum capacitance, centroid capacitance

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Authors: Si-Jie Ji, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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With the rapid development of industrialization and urbanization, air pollution poses significant global environmental challenges, contributing to acid rain, global warming, and adverse health effects. Therefore, it is necessary to monitor the concentration of toxic gases in the atmospheric environment in real-time and to deploy cost-effective gas sensors capable of detecting their emissions. In this study, we systematically investigated the sensing capabilities of the two-dimensional MoSe₂ for seven key environmental gases (NO, NO₂, CO, CO₂, SO₂, SO₃, and O₂) using density functional theory (DFT) and non-equilibrium Green’s function (NEGF) calculations. We also investigated the impact of H₂O as an interfering gas. Our results indicate that the MoSe₂ monolayer is thermodynamically stable and exhibits strong gas-sensing capabilities. The calculated adsorption energies indicate that these gases can stably adsorb on MoSe₂, with SO₃ exhibiting the strongest adsorption energy (-0.63 eV). Electronic structure analysis, including projected density of states (PDOS) and Bader charge analysis, demonstrates significant changes in the electronic properties of MoSe₂ upon gas adsorption, affecting its conductivity and sensing performance. We find that oxygen (O₂) adsorption notably influenced the deformation of MoSe₂. To comprehensively understand the potential of MoSe₂ as a gas sensor, we used the NEGF method to assess the electronic transport properties of MoSe₂ under gas adsorption, evaluating current-voltage (I-V), resistance-voltage (R-V) characteristics, and transmission spectra to determine sensitivity, selectivity, and recovery time compared to pristine MoSe₂. Sensitivity, selectivity, and recovery time are analyzed at a bias voltage of 1.7V, showing excellent performance of MoSe₂ in detecting SO₃, among other gases. The pronounced changes in electronic transport behavior induced by SO₃ adsorption confirm MoSe₂’s strong potential as a high-performance gas-sensing material. Overall, this theoretical study provides new insights into the development of high-performance gas sensors, demonstrating the potential of MoSe₂ as a gas-sensing material, particularly for gases like SO₃.

Keywords: density functional theory, gas sensing, MoSe₂, non-equilibrium Green’s function, SO

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Authors: Rehin Sulay, Anandhu Krishna, Jintumol Mathew, Vibin Ipe Thomas

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N-Nitrosodimethyl amine, the simplest member of the N-Nitrosoamine family, is a carcinogenic and mutagenic agent that has gained considerable research interest owing to its toxic nature. Ozonation of industrially important hydrazines such as unsymmetrical dimethylhydrazine (UDMH) or monomethylhydrazine (MMH) has been associated with NDMA formation and accumulation in the environment. UDMH/MMH - ozonation also leads to several other transformation products such as acetaldehyde dimethyl hydrazone (ADMH), tetramethyl tetra azene (TMT), diazomethane, methyl diazene, etc, which can be either precursors or competitors for NDMA formation.In this work, we explored the formation mechanism of ADMH and TMT from UDMH-ozonation and their further oxidation to NDMA using the second-order Moller Plesset perturbation theory employing the 6-311G(d) basis set. We have also investigated how MMH selectively forms methyl diazene and diazomethane under normal conditions and NDMA in the presence of excess ozone. Our calculations indicate that the reactions proceed via an initial H abstraction from the hydrazine –NH2 group followed by the oxidation of the generated N-radical species. The formation of ADMH from the UDMH-ozone reaction involves an acetaldehyde intermediate, which then reacts with a second UDMH molecule to generate ADMH. The preferable attack of ozone molecule on N=C bond of ADMH generates DMAN intermediate, which subsequently undergoes oxidation to form NDMA. Unlike other transformation products, TMT formation occurs via the dimerization of DMAN. Though there exist a N=N bonds in the TMT, which are preferable attacking sites for ozone, experimental studies show the lower yields of NDMA formation, which corroborates with the high activation barrier required for the process(42kcal/mol).Overall, our calculated results agree well with the experimental observations and rate constants. Computational calculations bring insights into the electronic nature and kinetics of the elementary reactions of this pathway, enabled by computed energies of structures that are not possible to access experimentally.

Keywords: reaction mechanism, ozonation, substituted hydrazine, transition state

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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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Safety requirements for Generation IV nuclear reactor designs, especially the new generation sodium-cooled fast reactors (SFR) require a risk-informed approach to model severe accidents (SA) and their consequences in case of outside release. In SFRs, aerosols are produced during a core disruptive accident when primary system sodium is ejected into the containment and burn in contact with the air; producing sodium aerosols. One of the key aspects of safety evaluation is the in-containment sodium aerosol behavior and their interaction with fission products. The study of the effects of sodium fires is essential for safety evaluation as the fire can both thermally damage the containment vessel and cause an overpressurization risk. Besides, during the fire, airborne fission product first dissolved in the primary sodium can be aerosolized or, as it can be the case for fission products, released under the gaseous form. The objective of this work is to study the interactions between sodium aerosols and fission products (Iodine, toxic and volatile, being the primary concern). Sodium fires resulting from an SA would produce aerosols consisting of sodium peroxides, hydroxides, carbonates, and bicarbonates. In addition to being toxic (in oxide form), this aerosol will then become radioactive. If such aerosols are leaked into the environment, they can pose a danger to the ecosystem. Depending on the chemical affinity of these chemical forms with fission products, the radiological consequences of an SA leading to containment leak tightness loss will also be affected. This work is split into two phases. Firstly, a method to theoretically understand the kinetics and thermodynamics of the heterogeneous reaction between sodium aerosols and fission products: I2 and HI are proposed. Ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package are carried out to develop an understanding of the surfaces of sodium carbonate (Na2CO3) aerosols and hence provide insight on its affinity towards iodine species. A comprehensive study of I2 and HI adsorption, as well as bicarbonate formation on the calculated lowest energy surface of Na2CO3, was performed which provided adsorption energies and description of the optimized configuration of adsorbate on the stable surface. Secondly, the heterogeneous reaction between (I2)g and Na2CO3 aerosols were investigated experimentally. To study this, (I2)g was generated by heating a permeation tube containing solid I2, and, passing it through a reaction chamber containing Na2CO3 aerosol deposit. The concentration of iodine was then measured at the exit of the reaction chamber. Preliminary observations indicate that there is an effective uptake of (I2)g on Na2CO3 surface, as suggested by our theoretical chemistry calculations. This work is the first step in addressing the gaps in knowledge of in-containment and atmospheric source term which are essential aspects of safety evaluation of SFR SA. In particular, this study is aimed to determine and characterize the radiological and chemical source term. These results will then provide useful insights for the developments of new models to be implemented in integrated computer simulation tool to analyze and evaluate SFR safety designs.

Keywords: iodine adsorption, sodium aerosols, sodium cooled reactor, DFT calculations, sodium carbonate

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Authors: Eman M. Morgan, Hayam M. Lotfy, Yasmin M. Fayez, Mohamed Abdelkawy, Engy Shokry

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Two simple, selective, economic, safe, accurate, precise and environmentally friendly methods were developed and validated for the quantitative determination of valaciclovir (VAL) in the presence of its related substances R1 (acyclovir), R2 (guanine) in bulk powder and in the commercial pharmaceutical product containing the drug. Method A is a colorimetric method where VAL selectively reacts with ferric hydroxamate and the developed color was measured at 490 nm over a concentration range of 0.4-2 mg/mL with percentage recovery 100.05 ± 0.58 and correlation coefficient 0.9999. Method B is a reversed phase ultra performance liquid chromatographic technique (UPLC) which is considered superior in technology to the high-performance liquid chromatography with respect to speed, resolution, solvent consumption, time, and cost of analysis. Efficient separation was achieved on Agilent Zorbax CN column using ammonium acetate (0.1%) and acetonitrile as a mobile phase in a linear gradient program. Elution time for the separation was less than 5 min and ultraviolet detection was carried out at 256 nm over a concentration range of 2-50 μg/mL with mean percentage recovery 100.11±0.55 and correlation coefficient 0.9999. The proposed methods were fully validated as per International Conference on Harmonization specifications and effectively applied for the analysis of valaciclovir in pure form and tablets dosage form. Statistical comparison of the results obtained by the proposed and official or reported methods revealed no significant difference in the performance of these methods regarding the accuracy and precision respectively.

Keywords: hydroxamic acid, related substances, UPLC, valaciclovir

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Authors: Suwapitch Chalongkulasak, Teerasak E-Kobon, Pramote Chumnanpuen

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Acne vulgaris is a common skin disease mainly caused by the Gram–positive pathogenic bacterium, Propionibacterium acnes. This bacterium stimulates inflammation process in human sebaceous glands. Giant African snail (Achatina fulica) is alien species that rapidly reproduces and seriously damages agricultural products in Thailand. There were several research reports on the medical and pharmaceutical benefits of this snail mucus peptides and proteins. This study aimed to in silico predict multifunctional bioactive peptides from A. fulica mucus peptidome using several bioinformatic tools for determination of antimicrobial (iAMPpred), anti–biofilm (dPABBs), cytotoxic (Toxinpred), cell membrane penetrating (CPPpred) and anti–quorum sensing (QSPpred) peptides. Three candidate peptides with the highest predictive score were selected and re-designed/modified to improve the required activities. Structural and physicochemical properties of six anti–P. acnes (APA) peptide candidates were performed by PEP–FOLD3 program and the five aforementioned tools. All candidates had random coiled structure and were named as APA1–ori, APA2–ori, APA3–ori, APA1–mod, APA2–mod and APA3–mod. To validate the APA activity, these peptide candidates were synthesized and tested against six isolates of P. acnes. The modified APA peptides showed high APA activity on some isolates. Therefore, our biomimetic mucus peptides could be useful for preventing acne vulgaris and further examined on other activities important to medical and pharmaceutical applications.

Keywords: Propionibacterium acnes, Achatina fulica, peptidomes, antibacterial peptides, snail mucus

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Authors: Masao Fujisawa, Hirohito Ikeda, Tomonori Ohata, Miho Yukawa, Hatsumi Aki, Takayoshi Kimura

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We attempted to predict adsorption coefficients by utilizing dispersion energies. We performed liquid-phase free energy calculations based on gas-phase geometries of organic compounds using the DFT and studied the relationship between the adsorption of organic compounds by activated carbon and dispersion energies of the organic compounds. A linear correlation between absorption coefficients and dispersion energies was observed.

Keywords: activated carbon, adsorption, prediction, dispersion energy

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Authors: Zafer Yüce, Paşa Yayla, Alev Taşkın

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There are heaps of analytical methods to estimate the crack growth life of a component. Soft computing methods have an increasing trend in predicting fatigue life. Their ability to build complex relationships and capability to handle huge amounts of data are motivating researchers and industry professionals to employ them for challenging problems. This study focuses on soft computing methods, especially random forest regressors and artificial neural networks with hyperparameter optimization algorithms such as grid search and random grid search, to estimate the crack growth life of an aircraft wing splice joint under variable amplitude loading. TensorFlow and Scikit-learn libraries of Python are used to build the machine learning models for this study. The material considered in this work is 7050-T7451 aluminum, which is commonly preferred as a structural element in the aerospace industry, and regarding the crack type; corner crack is used. A finite element model is built for the joint to calculate fastener loads and stresses on the structure. Since finite element model results are validated with analytical calculations, findings of the finite element model are fed to AFGROW software to calculate analytical crack growth lives. Based on Fighter Aircraft Loading Standard for Fatigue (FALSTAFF), 90 unique fatigue loading spectra are developed for various load levels, and then, these spectrums are utilized as inputs to the artificial neural network and random forest regression models for predicting crack growth life. Finally, the crack growth life predictions of the machine learning models are compared with analytical calculations. According to the findings, a good correlation is observed between analytical and predicted crack growth lives.

Keywords: aircraft, fatigue, joint, life, optimization, prediction.

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Authors: Hao-Wen Chang, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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All-solid-state lithium batteries (ASSLBs) are increasingly recognized as a safer and more reliable alternative to conventional lithium-ion batteries due to their non-flammable nature and enhanced safety performance. ASSLBs utilize a range of solid-state electrolytes, including solid polymer electrolytes (SPEs), inorganic solid electrolytes (ISEs), and composite polymer electrolytes (CPEs). SPEs are particularly valued for their flexibility, ease of processing, and excellent interfacial compatibility with electrodes, though their ionic conductivity remains a significant limitation. ISEs, on the other hand, provide high ionic conductivity, broad electrochemical windows, and strong mechanical properties but often face poor interfacial contact with electrodes, impeding performance. CPEs, which merge the strengths of SPEs and ISEs, represent a compelling solution for next-generation ASSLBs by addressing both electrochemical and mechanical challenges. Despite their potential, the mechanisms governing lithium-ion transport within these systems remain insufficiently understood. In this study, we designed CPEs based on argyrodite-type Li₆PS₅Cl (LPSC) combined with two distinct polymer matrices: poly(ethylene oxide) (PEO) with 24.5 wt% lithium bis(trifluoromethane)sulfonimide (LiTFSI) and polycaprolactone (PCL) with 25.7 wt% LiTFSI. Through density functional theory (DFT) calculations, we investigated the interfacial chemistry of these materials, revealing critical insights into their stability and interactions. Additionally, ab initio molecular dynamics (AIMD) simulations of lithium electrodes interfaced with LPSC layers containing polymers and LiTFSI demonstrated that the polymer matrix significantly mitigates LPSC decomposition, compared to systems with only a lithium electrode and LPSC layers. These findings underscore the pivotal role of CPEs in improving the performance and longevity of ASSLBs, offering a promising path forward for next-generation energy storage technologies.

Keywords: all-solid-state lithium-ion batteries, composite solid electrolytes, DFT calculations, Li-ion transport

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Authors: Ellen Lagast, Melissa Ceuterick, Mark Leys

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Although adolescence is a stressful period with an increased risk for mental illnesses such as anxiety and depression, little in-depth knowledge is available on the determinants of the use of psychotropic drugs (BZD/SSRIs) and the effects. A qualitative research with adolescents in Flanders was performed. Based on indepth interviews, the interviewees indicate feelings of ambiguity towards their medication use because on the one hand the medication helps to manage their mental vulnerability and disrupted lives, but on the other hand they experience a loss of control of their self and their environment. Undesired side-effects and stigma led to a negative pharmaceutical self. The interviewed youngsters also express dissatisfaction about the prescription behavior with regard to psychotropic drugs of their general practitioner (GP). They wished to have received more information about alternative non-pharmaceutical treatment options. Notwithstanding these comments, the majority of the interviewees maintained trust in their GP to act in their best interest. This paper will relate the prescription behavior in primary care to the organization of mental health care to better understand the “phamaceuticalization” and medicalization of mental health problems in Belgium. Belgium implemented fundamental mental health care reforms to collaborate, to integrate care and to optimize continuity of care. Children and adolescents still are confronted with long waiting lists to access (non-medicalized) mental health services. This access to mental health care partly explains general practitioners’ prescription behavior of psychotropics. Moreover, multidisciplinary practices have not pervaded primary health care yet. Medicalization and pharmaceuticalization of mental health vulnerabilities of youth are both a structural and cultural problem.

Keywords: adolescents, antidepressants, benzodiazepines, mental health system, psychotropic drugs

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Authors: Syed Asif Hassan, Tabrej Khan, Ibrahim Manssor Al Najar, Mohammed Nasser

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The incredible accomplishment achieved by e-commerce in consumer durable area encouraged us to implement the online e-commerce model to tap the business benefits of electronic pharmacy in Saudi Arabia. The Kingdom of Saudi Arabia is famous for traditional herbal medicine. The rich heritage of traditional medicine has helped the mushrooming of regional pharmaceutical industries manufacturing drugs and other therapeutic against various diseases. However, the implementation of e-commerce in pharmacy has not been employed in the Kingdom of Saudi Arabia. The electronic pharmacy (E-Pharm) is an important sector that is flourishing across the globe and providing benefits of E-Pharm to the customers and suppliers all around the world. In this context, our web-based application of electronic pharmacy is the one of its kind in the Kingdom of Saudi Arabia. Surveys and personal interviews were used to identify key objectives of the proposed web-based portal. As per the findings of the surveys and personal interviews, following key objectives were identified: (a) The online platform will be used for ordering of prescription based medications for consumers. (b) The e-portal will provide space for pharmaceutical retailers who do not have an electronic platform to upload and sell their therapeutic products in an organized way. (c) The web portal will provide a tracking system to track the customer’s behavior like choice, offer, order, shipment, payment, etc. The web-based e-pharmacy portal will be developed using MySQL and PHP. The development of e-pharmacy web portal and e-prescription practices will not only improve the growth of electronic pharmacy but would also decrease the possibility of prescription alteration thus providing safety and improving the quality of service provided to the patient or consumers.

Keywords: e-commerce, E-Pharm, MySQL, PHP

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Authors: Nabil Jallouli, Luisa M. Pastrana-Martínez, Ana R. Ribeiro, Nuno F. F. Moreira, Joaquim L. Faria, Olfa Hentati, Adrián M. T. Silva, Mohamed Ksibi

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Degradation and mineralization of ibuprofen (IBU) were investigated using Ultraviolet (UV) Light Emitting Diodes (LEDs) in TiO2 photocatalysis. Samples of ultrapure water (UP) and a secondary treated effluent of a municipal wastewater treatment plant (WWTP), both spiked with IBU, as well as a highly concentrated IBU (230 mgL-1) pharmaceutical industry wastewater (PIWW), were tested in the TiO2/UV-LED system. Three operating parameters, namely, pH, catalyst load and number of LEDs were optimized. The process efficiency was evaluated in terms of IBU removal using high performance liquid chromatography (HPLC) and ultra-high performance liquid chromatography coupled to tandem mass spectrometry (UHPLC-MS/MS). Additionally, the mineralization was investigated by determining the dissolved organic carbon (DOC) content. The chemical structures of transformation products were proposed based on the data obtained using liquid chromatography with a high resolution mass spectrometer ion trap/time-of-flight (LC-MS-IT-TOF). A possible pathway of IBU degradation was accordingly proposed. Bioassays were performed using the marine bacterium Vibrio fischeri to evaluate the potential acute toxicity of original and treated wastewaters. TiO2 heterogeneous photocatalysis was efficient to remove IBU from UP and from PIWW, and less efficient in treating the wastewater from the municipal WWTP. The acute toxicity decreased by ca. 40% after treatment, regardless of the studied matrix.

Keywords: acute toxicity, Ibuprofen, UV-LEDs, wastewaters

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Authors: Igor B. Sivaev

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Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

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Authors: Ali Mohammadi

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The basis for the construction of any project is a map, a map where the surveyor can determine the coordinates of the points on the ground by using the coordinates and using the total station, projects such as dams, roads, tunnels and pipelines, if the base points are determined using GPS prepared can create challenges for the surveyor to control. First, we will examine some map projection on which the maps are designed, and a summary of their differences and the challenges that surveyors face in order to control them, because in order to build projects, we need real lengths and angles, so we have to use coordinates that provide us with the results of the calculations. We will examine some examples to understand the concept of localization so that the surveyor knows if he is facing a challenge or not and if he is faced with this challenge, how should he solve this problem.

Keywords: UTM, scale factor, cartesian, traverse

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Authors: M. Jamil Amir, Rabia Iqbal, M. Yaseen

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In this paper, we solve some differential equations analytically by using differential transform method. For this purpose, we consider four models of Laplace equation with two Dirichlet and two Neumann boundary conditions and K(2,2) equation and obtain the corresponding exact solutions. The obtained results show the simplicity of the method and massive reduction in calculations when one compares it with other iterative methods, available in literature. It is worth mentioning that here only a few number of iterations are required to reach the closed form solutions as series expansions of some known functions.

Keywords: differential transform method, laplace equation, Dirichlet boundary conditions, Neumann boundary conditions

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Authors: Vasileios A. Giouvanis, Christos D. Papanikolaou, Dimitrios S. Dimakas, Maria A. Sakellariou-Makrantonaki

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In countries with limited water resources, where the irrigation demands are higher than the 70% of the total water use, the demand for fresh water increases while the quality of this natural resource is downgraded. The aromatic and pharmaceutical plants hold a high position in the culture of the most civilizations through the centuries. The ‘Mountain Tea,’ species of the Greek flora, is part of a series of aromatic plants and herbs that are famous for their pharmaceutical properties as well as their byproducts and their essential oils. The aim of this research was to study the effects of full and deficit irrigation on the growing and productive characteristics of organically cultivated ‘Mountain Tea’ (Sideritis raeseri). The research took place at the University of Thessaly farm in Velestino, Magnesia - Central Greece, during the year 2017, which was the third growing season. The experiment consisted of three treatments in three replications. The experimental design was a fully randomized complete block. Surface drip irrigation was used to irrigate the experimental plots. In the first treatment, the 75% (deficit irrigation) of the daily water needs was applied. In the second treatment, the 100% (full irrigation) of the daily water needs was applied. The third treatment was not irrigated (rainfed). The crop water needs were calculated according to the daily measured evapotranspiration (ETc) using the Penman-Monteith method (FAO 56). The plants’ height, fresh and dry biomass production were measured. The results showed that only the irrigated ‘Mountain Tea’ can be cultivated at low altitude areas with satisfactory results. Moreover, there are no statistically significant differences (P < 0.05) at the growing and productive characteristics between full and deficit irrigation treatments, which proves that by deficit irrigation, an important amount of irrigation water can be saved.

Keywords: mountain tea, surface drip irrigation, deficit irrigation, water saving

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Authors: Atlal El-Assaad

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Viruses change with time through mutations and result in new variants that may persist or disappear. A Mutation refers to an actual change in the virus genetic sequence, and a variant is a viral genome that may contain one or more mutations. Critical mutations may cause the virus to be more transmissible, with high disease severity, and more vulnerable to diagnostics, therapeutics, and vaccines. Thus, variants carrying such mutations may increase the risk to human health and are considered variants of concern (VOC). Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) - the contagious in humans, positive-sense single-stranded RNA virus that caused coronavirus disease 2019 (COVID-19) - has been studied thoroughly, and several variants were revealed across the world with their corresponding mutations. SARS-CoV-2 has four structural proteins, known as the S (spike), E (envelope), M (membrane), and N (nucleocapsid) proteins, but prior study and vaccines development focused on genetic mutations in the S protein due to its vital role in allowing the virus to attach and fuse with the membrane of a host cell. Specifically, subunit S1 catalyzes attachment, whereas subunit S2 mediates fusion. In this perspective, we studied all charged amino acid mutations of the SARS-CoV-2 viral spike protein S1 when bound to Antibody CC12.1 in a crystal structure and assessed the effect of different mutations. We generated all missense mutants of SARS-CoV-2 protein amino acids (AAs) within the SARS-CoV-2:CC12.1 complex model. To generate the family of mutants in each complex, we mutated every charged amino acid with all other charged amino acids (Lysine (K), Arginine (R), Glutamic Acid (E), and Aspartic Acid (D)) and studied the new binding of the complex after each mutation. We applied Poisson-Boltzmann electrostatic calculations feeding into free energy calculations to determine the effect of each mutation on binding. After analyzing our data, we identified charged amino acids keys for binding. Furthermore, we validated those findings against published experimental genetic data. Our results are the first to propose in silico potential life-threatening mutations of SARS-CoV-2 beyond the present mutations found in the five common variants found worldwide.

Keywords: SARS-CoV-2, variant, ionic amino acid, protein-protein interactions, missense mutation, AESOP

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Authors: Laura de Zwaan, Tracey West

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There is a sustained observable gender gap in financial literacy, with females consistently having lower levels than males. This research explores the knowledge and experiences of high school students in Australia aged 14 to 18 in order to understand how this gap can be improved. Using a predominantly qualitative approach, we find evidence to support impacts on financial literacy from financial socialization and socio-economic environment. We also find evidence that current teaching and assessment approaches to financial literacy may disadvantage female students. We conclude by offering recommendations to improve the way financial literacy education is delivered within the curriculum.

Keywords: financial literacy, financial socialization, gender, maths

Procedia PDF Downloads 80