Search results for: hydrogen sulphide separation

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 experimental X-ray data. The polarizability and first order hyperpolarizability 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, polarizability

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Authors: C. S. D. S. Maduwage, P. W. Jeewanthi, W. A. J. P. Wijesinghe

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This study investigated the use of Jackfruit Seed Flour (JSF) as a thickening agent in tomato sauce production. Lye peeled mature jackfruit seeds were used to obtain JSF. Flour was packed in laminated bags and stored for further studies. Three batches of tomato sauce samples were prepared according to the Sri Lankan Standards for tomato sauce by adding JSF, corn flour and without any thickening agent. Samples were stored at room temperature for 8 weeks in glass bottles. The physicochemical properties such as pH, total soluble solids, titratable acidity, and water activity were measured during the storage period. Microbial analysis and sensory evaluation were done to determine the quality of tomato sauce. JSF showed the role of a thickening agent in tomato sauce with lowest serum separation and highest viscosity during the storage period. This study concludes that JSF can be successfully used as a thickening agent in food industry.

Keywords: Jackfruit seed flour, food additive, thickening agent, tomato sauce

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Authors: Jhoanne Pedres Boñgol, Zhang Liu, Yuyin Qiu, King Lun Yeung

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Flexible ceramic sorbent material can be a viable technology to capture and recover emulsified fats, oils, and grease (FOG) that often cause sanitary sewer overflows. This study investigates the sorption capacity and recovery rate of ceramic material in surfactant-stabilized oil-water emulsion by synthesizing silica aerogel: SiO₂–X via acid-base sol-gel method followed by ambient pressure drying. The SiO₂–X is amorphous, microstructured, lightweight, flexible, and highly oleophilic. It displays spring-back behavior apparent at 80% compression with compressive strength of 0.20 MPa and can stand a weight of 1000 times its own. The contact angles measured at 0° and 177° in oil and water, respectively, confirm its oleophilicity and hydrophobicity while its thermal stability even at 450 °C is confirmed via TGA. In pure oil phase, the qe,AV. of 1x1 mm SiO₂–X is 7.5 g g⁻¹ at tqe= 10 min, and a qe,AV. of 6.05 to 6.76 g g⁻¹ at tqe= 24 hrs in O/W emulsion. The filter ceramic can be reused 50 x with 75-80 % FOG recovery by manual compression.

Keywords: adsorption, aerogel, emulsion, FOG

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Authors: M. Khalid Alamgir, Javed Ahsan Bhatti, M. Zafarullah Khan

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Thin film of amorphous carbon (DLC) was deposited on 316 steel using Nd: YAG laser having energy 300mJ. Pure graphite was used as a target. The vacuum in the deposition chamber was generated in the range of 10-6 mbar by turbo molecular pump. Ratio of sp3 to sp2 content shows amorphous nature of the film. This was confirmed by Raman spectra having two peaks around 1300 cm-1 i.e. D-band to 1700 cm-1 i.e. G-band. If sp3 bonding ratio is high, the films behave like diamond-like whereas, with high sp2, films are graphite-like. The ratio of sp3 and sp2 contents in the film depends upon the deposition method, hydrogen contents and system parameters. The structural study of the film was carried out by XRD. The hardness of the films as measured by Vickers hardness tester and was found to be 28 GPa. The EDX result shows the presence of carbon contents on the surface in high rate and optical microscopy result shows the smoothness of the film on substrate. The film possesses good adhesion and can be used to coat surgical instruments.

Keywords: DLC, thin film, Raman spectroscopy, XRD, EDX

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Authors: Sumit Kumar Vishwakarma

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The aim of the paper is to investigate the influence of inhomogeneity associated with the elastic constants and density of the orthotropic medium. The inhomogeneity is considered as exponential function of depth. The impact of gravity had been discussed. Using the concept of separation of variables, the system of a partial differential equation (equation of motion) has been converted into ordinary differential equation, which is coupled in nature. It further reduces to a biquadratic equation whose roots were found by using MATLAB. A suitable boundary condition is employed to derive the dispersion equation in a closed-form. Numerical simulations had been performed to show the influence of the inhomogeneity parameter. It was observed that as the numerical values of increases, the phase velocity of Rayleigh waves decreases at a particular wavenumber. Graphical illustrations were drawn to visualize the effect of the increasing and decreasing values of the inhomogeneity parameter. It can be concluded that it has a remarkable bearing on the phase velocity as well as damping velocity.

Keywords: Rayleigh waves, orthotropic medium, gravity field, inhomogeneity

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Authors: V. Naciti, L. Pulejo, F. Cesaroni

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This study empirically analyzes whether the composition of the board of directors (BoD) enhances sustainability performance, in order to understand how the BoD contribute to the integration of Sustainable Development Goals (SDGs) in their businesses. Hypotheses are developed based on the agency theory and stakeholder theory. Using a system generalized method of the moment (SGMM) two-step estimator, with data from Sustainalytics and Compustat databases for 362 firms in six regions, we find that firms with more diversity on the board and a separation of chair and CEO roles have higher sustainability performance. Moreover, our findings provide that a higher number of independent directors is negatively associated with sustainability performance. This study contributes to the literature on corporate governance and the firm’s performance by demonstrating that the composition of the board of directors contributes to a better sustainability performance: by the implementation of a particular corporate governance mechanism, it is possible to integrate SDGs in the corporate strategy.

Keywords: sustainable development goals, corporate governance, board of directors, sustainability performance

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Authors: Oussama Fertaq

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This paper investigates the latest advancements in CO₂ capture and storage (CCS) technologies, which are vital for addressing the growing challenge of climate change. The study focuses on multiple techniques for CO₂ capture, including chemical absorption, membrane separation, and adsorption, analyzing their efficiency, scalability, and environmental impact. The research further explores geological storage options such as deep saline aquifers and depleted oil fields, providing insights into the challenges and opportunities presented by each method. This paper emphasizes the importance of integrating CCS with existing industrial processes to reduce greenhouse gas emissions effectively. It also discusses the economic and policy frameworks required to promote wider adoption of CCS technologies. The findings of this study offer a comprehensive view of the potential of CCS in achieving global climate goals, particularly in hard-to-abate sectors such as energy and manufacturing.

Keywords: CO₂ capture, carbon storage, climate change mitigation, carbon sequestration, environmental sustainability

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Authors: Soufiane Zerraf, Malika Tridane, Said Belaaouad

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CuHPO₃.2H₂O was synthesized by the direct method. CuHPO₃.2H₂O crystallizes in the orthorhombic system, space group P2₁2₁2₁, a = 6.7036 (2) Å, b = 7.3671 (4) Å, c = 8.9749 (4) Å, Z = 4, V = 443.24 (4) ų. The crystal structure was refined to R₁= 0.0154, R₂= 0.0380 for 19018 reflections satisfying criterion I ≥ 2σ (I). The structural resolution shows the existence of chains of ions HPO₃- linked together by hydrogen bonds. The crystalline structure is formed by chains consisting of Cu[O₃(H₂O)₃] deformed octahedral, which are connected to the vertices. The chains extend parallel to b and are mutually linked by PO₃ groups. The structure is closely related to that of CuSeO₃.2H₂O and CuTeO₃.2H₂O. The experimental studies of the infrared and Raman spectra were used to confirm the presence of the phosphate ion and were compared in the (0-4000) cm-1 region with the theoretical results calculated by the density functional theory (DFT) method to provide reliable assignments of all observed bands in the experimental spectra.

Keywords: crystal structure, X-ray diffraction, vibration study, thermal behavior, density functional theory

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Authors: Marie Oslène Honorat

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Porto Belo is a neighborhood in the city of Foz do Iguaçu / PR, located in the Vila C region of Brazil. It is a project that addresses the question of the dirt generated by the neighborhood community about how they dispose and recycle domestic waste. This project aimed at raising awareness among residents, on how important it is to preserve the environment and take care, especially of the space in which we are located. Living this way manages to minimize the exploitation of natural resources, soil and water pollution. After collecting information about what one saw, we questioned some people in the neighborhood to find out about selective collection, recycling, and the separation and final destination of garbage. From the study, it was possible to verify the importance of placing more trash cans on neighborhood streets, where garbage is discarded, and the importance of promoting environmental education to improve the environment and quality of life. The methodology used in this research was a qualitative methodology that seeks the principle of transforming reality through investigation.

Keywords: awareness, recycling, selective collection, waste disposal

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Authors: B. A. Berns, V. Romanovicz, M. M. de Camargo Forte, D. E. O. S. Carpenter

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The Proton Exchange Membranes (PEM) are largely studied because they operate at low temperatures and they are suitable for mobile applications. However, There are some deficiencies in their operation, Mainly those that use ethanol as a hydrogen source that require a certain attention. Therefore, This research aimed to develop Nafion® composite membranes, Mixing clay minerals, Kaolin and halloysite to the polymer matrix in order to improve the ethanol molecule retentions and at the same time to keep the system’s protonic conductivity. The modified Nafion/Kaolin, Nafion/Halloysite composite membranes were prepared in weight proportion of 0.5, 1.0 and 1.5. The membranes obtained were characterized as to their ethanol permeability, Protonic conductivity and water absorption. The composite morphology and structure are characterized by SEM and EDX and also the thermal behavior is determined by TGA and DSC. The analysis of the results shows ethanol permeability reduction from 48% to 63%. However, The protonic conductivity results are lower in relation to pure Nafion®. As to the thermal behavior, The Nafion® composite membranes were stable up to a temperature of 325ºC.

Keywords: Polymer-matrix composites (PMCs), thermal properties, nanoclay, differential scanning calorimetry

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Authors: Yuling Xu, Haibo Wang, Dong Xie

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A photopolymerizable dimethacrylamide was synthesized and copolymerized with the selected (meth)acrylates. The polymerization rate, degree of conversion, gel time, and compressive strength of the formed neat resins were investigated. The results show that in situ photo-polymerization of the synthesized dimethacrylamide with comonomers having an electron-withdrawing and/or acrylate group dramatically increased the polymerization rate, degree of conversion, and compressive strength. On the other hand, an electron-donating group on either carbon-carbon double bond or the ester linkage slowed down the polymerization. In contrast, the triethylene glycol dimethacrylate-based system did not show a clear pattern. Both strong hydrogen-bonding between (meth)acrylamide and organic acid groups may be responsible for higher compressive strengths. Within the limitation of this study, the photo-polymerization of dimethacrylamide can be greatly accelerated by copolymerization with monomers having electron-withdrawing and/or acrylate groups. The monomers with methacrylate group can significantly reduce the polymerization rate and degree of conversion.

Keywords: photopolymerization, dimethacrylamide, the degree of conversion, compressive strength

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Authors: Tim Bakken

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The paper will discuss to what extent political polarization contributes to censorship, lack of civil discourse, and even violence. Most researchers have been unable to identify precisely what factors or processes contribute significantly to conflict. Absent such recognition, we have been unable to select effective remedies to address conflict. Through this paper, it will consider whether legal remedies can help to reduce conflict and polarization. My sense is that many current conflicts cannot be remedied primarily by law. But, there is little research on this hypothesis. Absent research and findings, nations may be looking to law for relief when, in fact, they should be looking at conditions underlying the formation of law or the absence of a more precise and effective legal remedy. It is hypothesized that the underlying reasons for conflict include sub-groups’ separation from the larger democratic society; misplaced loyalty to members of sub-groups; a culture of silence when recognizing wrongdoing; and retaliation against people who speak up. In sum, the greater distance citizens or institutions place between themselves and democratic norms, the more likely the members of a sub-group or institution will be to adopt conflict, even violence, as a method to obtain personal goals.

Keywords: constitutional law, conflict, criminal law, polarization

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Authors: Bruno Diniz Fecchio

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Operations have been demanding increasingly challenging operational targets for the dewatering process, requiring lower humidity for concentrates. Chemical dewatering agents are able to improve solid/liquid separation processes, allowing operations to deal with increased complexity caused by either mineralogical changes or seasonal events that present operations with challenging moisture requirements for transportation and downstream steps. These chemicals reduce water retention by reducing the capillary pressure of the mineral and contributing to improved water drainage. This current study addresses the reagent effects on pile dewatering for Bauxite. Such chemicals were able to decrease the moisture of granulated Bauxite (particle size of 5 – 50 mm). The results of the laboratory scale tests and industrial trials presented the obtention of up to 11% relative moisture reduction, which reinforced the strong interaction between dewatering agents and the particle surface of granulated Bauxite. The evaluated dewatering agents, however, did not present any negative impact on these operations.

Keywords: bauxite, dewatering agents, pile dewatering, moisture reduction

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Authors: Vijayalakshmi Marella, NageswaraRaoPilli

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This paper describes a simple, rapid and sensitive liquid chromatography / tandem mass spectrometry assay for the determination of montelukast in human plasma using montelukast d6 as an internal standard. Analyte and the internal standard were extracted from 50 µL of human plasma via solid phase extraction technique without evaporation, drying and reconstitution steps. The chromatographic separation was achieved on a C18 column by using a mixture of methanol and 5mM ammonium acetate (80:20, v/v) as the mobile phase at a flow rate of 0.8 mL/min. Good linearity results were obtained during the entire course of validation. Method validation was performed as per FDA guidelines and the results met the acceptance criteria. A run time of 2.5 min for each sample made it possible to analyze more number of samples in short time, thus increasing the productivity. The proposed method was found to be applicable to clinical studies.

Keywords: Montelukast, tandem mass spectrometry, montelukast d6, FDA guidelines

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Authors: Adilah Shariff, Radin Hakim, Nurhayati Abdullah

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Utilisation of biomass feedstock for biochar has received increasing attention because of their potential for carbon sequestration and soil amendment. The aim of this study is to investigate the characteristics of rubber wood as a biomass feedstock for biochar via slow pyrolysis process. This was achieved by using proximate, ultimate, and thermogravimetric analysis (TGA) as well as heating value, pH and lignocellulosic determination. Rubber wood contains 4.13 mf wt.% moisture, 86.30 mf wt.% volatile matter, 0.60 mf wt.% ash content, and 13.10 mf wt.% fixed carbon. The ultimate analysis shows that rubber wood consists of 44.33 mf wt.% carbon, 6.26 mf wt.% hydrogen, 19.31 mf wt.% nitrogen, 0.31 mf wt.% sulphur, and 29.79 mf wt.% oxygen. The higher heating value of rubber wood is 22.5 MJ/kg, and its lower heating value is 21.2 MJ/kg. At 27 °C, the pH value of rubber wood is 6.83 which is acidic. The lignocellulosic analysis revealed that rubber wood composition consists of 2.63 mf wt.% lignin, 20.13 mf wt.% cellulose, and 65.04 mf wt.% hemicellulose. The volatile matter to fixed carbon ratio is 6.58. This led to a biochar yield of 25.14 wt.% at 500 °C. Rubber wood is an environmental friendly feedstock due to its low sulphur content. Rubber wood therefore is a suitable and a potential feedstock for biochar production via slow pyrolysis.

Keywords: biochar, biomass, rubber wood, slow pyrolysis

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Authors: Pedro A. Marques, Francisco Monteiro, Alessandra Zumbo, Alessia Simonini, Miguel A. Mendez

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Cryogenic fuels such as Liquid Hydrogen (LH₂) must be transported and stored at extremely low temperatures. Without expensive active cooling solutions, preventing fuel boil-off over time is impossible. Hence, one must resort to venting systems at the cost of significant energy and fuel mass loss. These losses increase significantly in propellant tanks installed on vehicles, as the presence of external accelerations induces sloshing. Sloshing increases heat and mass transfer rates and leads to significant pressure oscillations, which might further trigger propellant venting. To make LH₂ economically viable, it is essential to minimize these factors by using advanced control techniques. However, these require accurate modelling and a full understanding of the tank's thermodynamics. The present research aims to implement a simple thermodynamic model capable of predicting the state of a cryogenic fuel tank under different operating conditions (i.e., filling, pressurization, fuel extraction, long-term storage, and sloshing). Since this model relies on a set of closure parameters to drive the system's transient response, it must be calibrated using experimental or numerical data. This work focuses on the former approach, wherein the model is calibrated through an experimental campaign carried out on a reduced-scale model of a cryogenic tank. The thermodynamic model of the system is composed of three control volumes: the ullage, the liquid, and the insulating walls. Under this lumped formulation, the governing equations are derived from energy and mass balances in each region, with mass-averaged properties assigned to each of them. The gas-liquid interface is treated as an infinitesimally thin region across which both phases can exchange mass and heat. This results in a coupled system of ordinary differential equations, which must be closed with heat and mass transfer coefficients between each control volume. These parameters are linked to the system evolution via empirical relations derived from different operating regimes of the tank. The derivation of these relations is carried out using an inverse method to find the optimal relations that allow the model to reproduce the available data. This approach extends classic system identification methods beyond linear dynamical systems via a nonlinear optimization step. Thanks to the data-driven assimilation of the closure problem, the resulting model accurately predicts the evolution of the tank's thermodynamics at a negligible computational cost. The lumped model can thus be easily integrated with other submodels to perform complete system simulations in real time. Moreover, by setting the model in a dimensionless form, a scaling analysis allowed us to relate the tested configurations to a representative full-size tank for naval applications. It was thus possible to compare the relative importance of different transport phenomena between the laboratory model and the full-size prototype among the different operating regimes.

Keywords: destratification, hydrogen, modeling, pressure-drop, pressurization, sloshing, thermodynamics

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Authors: Siti Khairunniza-Bejo, Yusnida Yusoff, Nik Salwani Nik Yusoff, Idris Abu Seman, Mohamad Izzuddin Anuar

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Most of the oil palm plantations have been threatened by Basal Stem Rot (BSR) disease which causes serious economic impact. This study was conducted to identify the healthy and BSR-infected oil palm tree using thirteen color indices. Multispectral and thermal camera was used to capture 216 images of the leaves taken from frond number 1, 9 and 17. Indices of normalized difference vegetation index (NDVI), red (R), green (G), blue (B), near infrared (NIR), green – blue (GB), green/blue (G/B), green – red (GR), green/red (G/R), hue (H), saturation (S), intensity (I) and thermal index (T) were used. From this study, it can be concluded that G index taken from frond number 9 is the best index to differentiate between the healthy and BSR-infected oil palm trees. It not only gave high value of correlation coefficient (R=-0.962), but also high value of separation between healthy and BSR-infected oil palm tree. Furthermore, power and S model developed using G index gave the highest R2 value which is 0.985.

Keywords: oil palm, image processing, disease, leaves

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Authors: M. Peña Aguilar Juan, E. Nava Galván Claudia, Pastrana Palma Alberto

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In this work was developed and implemented a thermal fogging disinfection system to counteract pathogens from poultry feces in agribusiness farms, to reduce mortality rates and increase biosafety in them. The control system consists of two phases for the conditioning of the farm during the sanitary break. In the first phase, viral and bacterial inactivation was performed by treating the stool dry cleaning, along with the development of a specialized product that foster the generation of temperatures above 55 °C in less than 24 hr, for virus inactivation. In the second phase, a process for disinfection by fogging was implemented, along with the development of a specialized disinfectant that guarantee no risk for the operators’ health or birds. As a result of this process, it was possible to minimize the level of mortality of chickens on farms from 12% to 5.49%, representing a reduction of 6.51% in the death rate, through the formula applied to the treatment of poultry litter based on oxidising agents used as antiseptics, hydrogen peroxide solutions, glacial acetic acid and EDTA in order to act on bacteria, viruses, micro bacteria and spores.

Keywords: innovation, triple helix, poultry farms, biosecurity

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Authors: Rajalaxmi N., Padma Bhat, Pooja Garag, Pooja N. M., V. S. Hombalimath

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Microbial fuel cell (MFC) is the advancement of science that aims at utilizing the oxidizing potential of bacteria for wastewater treatment and production of bio-hydrogen and bio-electricity. Salt-bridge is the economic alternative to highly priced proton-exchange membrane in the construction of a microbial fuel cell. This paper studies the electricity generating capacity of E.coli and Clostridium sporogenes in microbial fuel cells (MFCs). Unlike most of MFC research, this targets the long term goals of renewable energy production and wastewater treatment. In present study the feasibility and potential of bioelectricity production from different wastewater was observed. Different wastewater was primarily treated which were confirmed by the COD tests which showed reduction of COD. We observe that the electricity production of MFCs decreases almost linearly after 120 hrs. The sewage wastewater containing Clostridium sporogenes showed bioelectricity production up to 188mV with COD removal of 60.52%. Sewage wastewater efficiently produces bioelectricity and this also helpful to reduce wastewater pollution load.

Keywords: microbial fuel cell, bioelectricity, wastewater, salt bridge, COD

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Authors: Shuja Alharbi

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Oil and Gas industry has many applications considered as toxic or hazardous, where process fluid leakage is not permitted and leads to health, safety, and environmental impacts. Caustic/Acidic applications, High Benzene Concentrations, Hydrogen sulfide rich oil/gas as well as liquids operating above their auto-ignition temperatures are examples of such liquids that pose as a risk to the industry operation, and for those, special arrangements are in place to allow for the safe operation environment. Pumps in the industry requires special attention, specifically in the interface between the fluid and the environment, where the potential of leakages are foreseen. Mechanical Seals are used to contain the fluid within the equipment, but the prices are ever increasing for such seals, along with maintenance, design, and operating requirements. Several alternatives to seals are being employed nowadays, such as Sealless systems, which is hermitically sealed from the atmosphere and does not require sealing. This technology is considered relatively new and requires more studies to understand the limitations and factors associated from an owner and design perspective. Things like financial factors, maintenance factors, and design limitation should be studies further in order to have a mature and reliable technical solution available to end users.

Keywords: pump, sealless, selection, failure

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Authors: Gaurav Verma

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Organoclay loaded (0-5 weight %) polyester-urethane (PU) coatings were prepared with a branched hydroxyl-bearing polyester and an aliphatic poly-isocyanate. TEM micrographs show partial exfoliation and intercalation of clay platelets in organoclay-polyester dispersions. AFM surface images reveals that the PU hard domains tend to regularise and also self-organise into spherical shapes of sizes 50 nm (0 wt %), 60 nm (2 wt %) and 190 nm (4 wt %) respectively. IR analysis shows that PU chains have increasing tendency to interact with exfoliated clay platelets through hydrogen bonding. This interaction strengthens inter-chain linkages in PU matrix and hence improves anti-ageing properties. 1000 hours of accelerated weathering was evaluated by ATR spectroscopy, while yellowing and overall discoloration was quantified by the Δb* and ΔE* values of the CIELab colour scale. Post-weathering surface properties also showed improvement as the loss of thickness and reduction in gloss in neat PU was 25% and 42%; while it was just 3.5% and 14% respectively for the 2 wt% nanocomposite coating. This work highlights the importance of modifying surface and bulk properties of PU coatings at nanoscale, which led to improved performance in accelerated weathering conditions.

Keywords: coatings, AFM, ageing, spectroscopy

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Authors: Katarzyna Kamińska

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When thinking about custodial arrangements after divorce or separation, there has been a shift from sole custody, particularly maternal preference, to joint physical custody. In many Western countries, an increasing of children with separated parents have joint physical custody, which is believed to be in the best interests of the child, as children can maintain personal relations and direct contact with both parents on a regular basis. The aim of the article is to examine joint physical custody, both from the perspective of the binding legal instruments that are relevant to joint physical custody, the Principles of European Family Law drafted by the CEFL, as well as the international research on this matter. The thesis underlying this paper is that joint physical custody is in itself neither good nor bad, and it depends on how the arrangements are managed by the parents. The paper includes a reflection on joint physical custody in the face of the COVID-19 crisis. The results indicate that in normal circumstances, joint physical custody demands broad communication, and now it times of crisis, we need over-communication about children and plans. Only a very tight and coordinated co-parenting plan make the whole family safer.

Keywords: joint physical custody, co-parenting, child welfare, COVID-19

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Authors: Juliana A. B. Silva, Caio H. T. L. Albuquerque, Leonardo L. dos Santos, Cristiane K. Oliveira, Ivani Malvestiti, Fernando Hallwass, Ricardo L. Longo

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Complexes with lanthanide ions have been extensively studied due to their applications as luminescent, magnetic and catalytic materials as molecular or extended crystals, thin films, glasses, polymeric matrices, ionic liquids, and in solution. NMR chemical shift data in solution have been reported and suggest fluxional structures in a wide range of coordination compounds with rare earth ions. However, the fluxional mechanisms for these compounds are still not established. This structural fluxionality may affect the photophysical, catalytic and magnetic properties in solution. Thus, understanding the structural interconversion mechanisms may aid the design of coordination compounds with, for instance, improved (electro)luminescence, catalytic and magnetic behaviors. The [Eu(btfa)₃bipy] complex, where btfa= 4,4,4-trifluoro-1-phenyl-1,3-butanedionate and bipy= 2,2’-bipiridyl, has a well-defined X-ray crystallographic structure and preliminary 1H NMR data suggested a structural fluxionality. Thus, we have investigated a series of coordination compounds with lanthanide ions [Ln(btfa)₃L], where Ln = La, Eu, Gd or Yb and L= bipy or phen (phen=1,10-phenanthroline) using a combined theoretical-experimental approach. These complexes were synthesized and fully characterized, and detailed NMR measurements were obtained. They were also studied by quantum chemical computational methods (DFT-PBE0). The aim was to determine the relevant factors in the structure of these compounds that favor or not the fluxional behavior. Measurements of the 1H NMR signals at variable temperature in CD₂Cl₂ of the [Eu(btfa)₃L] complexes suggest that these compounds have a fluxional structure, because the crystal structure has non-equivalent btfa ligands that should lead to non-equivalent hydrogen atoms and thus to more signals in the NMR spectra than those obtained at room temperature, where all hydrogen atoms of the btfa ligands are equivalent, and phen ligand has an effective vertical symmetry plane. For the [Eu(btfa)₃bipy] complex, the broadening of the signals at –70°C provides a lower bound for the coalescence temperature, which indicates the energy barriers involved in the structural interconversion mechanisms are quite small. These barriers and, consequently, the coalescence temperature are dependent upon the radii of the lanthanide ion as well as to their paramagnetic effects. The PBE0 calculated structures are in very good agreement with the crystallographic data and, for the [Eu(btfa)₃bipy] complex, this method provided several distinct structures with almost the same energy. However, the energy barrier for structural interconversion via dissociative pathways were found to be quite high and could not explain the experimental observations. Whereas the pseudo-rotation pathways, involving the btfa and bipy ligands, have very small activation barriers, in excellent agreement with the NMR data. The results also showed an increase in the activation barrier along the lanthanide series due to the decrease of the ionic radii and consequent increase of the steric effects. TD-DFT calculations showed a dependence of the ligand donor state energy with different structures of the complex [Eu(btfa)₃phen], which can affect the energy transfer rates and the luminescence. The energy required to promote the structural fluxionality may also enhance the luminescence quenching in solution. These results can aid in the design of more luminescent compounds and more efficient devices.

Keywords: computational chemistry, lanthanide-based compounds, NMR, structural fluxionality

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Authors: Abdalla A. Elbashir, Maali Saad Mokhtar, FakhrEldin O. Suliman

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The inclusion complexes of imazapyr (IMA) with 2-hydroxypropyl(β/γ) cyclodextrins (HP β/γ-CD), have been studied in aqueous media and in the solid state. In this work, fluorescence spectroscopy, electrospray-ionization mass spectrometry (ESI-MS), and HNMR were used to investigate and characterize the inclusion complexes of IMA with the cyclodextrins in solutions. The solid-state complexes were obtained by freeze-drying and were characterized by Fourier transform infrared spectroscopy (FTIR), and powder X-ray diffraction (PXRD). The most predominant complexes of IMA with both hosts are the 1:1 guest: host complexes. The association constants of IMA-HP β-CD and IMA-HP γ -CD were 115 and 215 L mol⁻¹, respectively. Molecular dynamic (MD) simulations were used to monitor the mode of inclusion and also to investigate the stability of these complexes in aqueous media at atomistic levels. The results obtained have indicated that these inclusion complexes are highly stable in aqueous media, thereby corroborating the experimental results. Additionally, it has been demonstrated that in addition to hydrophobic interactions and van der Waals interactions the presence of hydrogen bonding interactions of the type H---O and CH---O between the guest and the host have enhanced the stability of these complexes remarkably.

Keywords: imazapyr, inclusion complex, herbicides, 2-hydroxypropyl-β/γ-cyclodextrin

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Authors: Murada Alholy, Mengshi Lin, Omar Alhaj, Mahmoud Abugoush

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Alicyclobacillus is a causative agent of spoilage in pasteurized and heat-treated apple juice products. Differentiating between this genus and the closely related Bacillus is crucially important. In this study, Fourier transform infrared spectroscopy (FT-IR) was used to identify and discriminate between four Alicyclobacillus strains and four Bacillus isolates inoculated individually into apple juice. Loading plots over the range of 1350 and 1700 cm-1 reflected the most distinctive biochemical features of Bacillus and Alicyclobacillus. Multivariate statistical methods (e.g. principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA)) were used to analyze the spectral data. Distinctive separation of spectral samples was observed. This study demonstrates that FT-IR spectroscopy in combination with multivariate analysis could serve as a rapid and effective tool for fruit juice industry to differentiate between Bacillus and Alicyclobacillus and to distinguish between species belonging to these two genera.

Keywords: alicyclobacillus, bacillus, FT-IR, spectroscopy, PCA

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Authors: K. B. Vinay, K. G. Vismay, S. Kasturirengan, G. A. Vivek

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Cryosorption pumps are considered to be safe, quiet and ultra-high vacuum production pumps which have their application from Semiconductor industries to ITER [International Thermonuclear Experimental Reactor] units. The principle of physisorption of gases over highly porous materials like activated charcoal at cryogenic temperatures (below -1500°C) is involved in determining the pumping speed of gases like Helium, Hydrogen, Argon and Nitrogen. This paper aims at providing detailed overview of development of Cryosorption pump which is the modern ultra-high vacuum pump and characterization of different activated charcoal materials that optimizes the performance of the pump. Different grades of charcoal were tested in order to determine the pumping speed of the pump and were compared with commercially available Varian cryopanel. The results for bare panel, bare panel with adhesive, cryopanel with pellets, and cryopanel with granules were obtained and compared. The comparison showed that cryopanel adhered with small granules gave better pumping speeds than large sized pellets.

Keywords: adhesive, cryopanel, granules, pellets

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Authors: Jesús Antonio Puente Fernández, Luis Javier Garcia Villalba

Abstract:

New trends on streaming videos such as series or films require a high demand of network resources. This fact results in a huge problem within traditional IP networks due to the rigidity of its architecture. In this way, Software Defined Networks (SDN) is a new concept of network architecture that intends to be more flexible and it simplifies the management in networks with respect to the existing ones. These aspects are possible due to the separation of control plane (controller) and data plane (switches). Taking the advantage of this separated control, it is easy to deploy a monitoring tool independent of device vendors since the existing ones are dependent on the installation of specialized and expensive hardware. In this paper, we propose a framework that optimizes the traffic monitoring in SDN networks that decreases the number of monitoring queries to improve the network traffic and also reduces the overload. The performed experiments (with and without the optimization) using a video streaming delivery between two hosts demonstrate the feasibility of our monitoring proposal.

Keywords: optimization, monitoring, software defined networking, statistics, query

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Authors: Rovina Kobun, Shafiquzzaman Siddiquee

Abstract:

A novel and simple electrochemical sensor for the determination of melamine was developed based on modified gold electrode (AuE) with chitosan (CHIT) nanocomposite membrane, zinc oxide nanoparticles (ZnONPs) and ionic liquids ([EMIM][Otf]) to enhance the potential current response of melamine. Cyclic voltammetry and differential pulse voltammetry were used to investigate the electrochemical behaviour between melamine and modified AuE in the presence of methylene blue as a redox indicator. The experimental results indicated that the interaction of melamine with CHIT/ZnONPs/([EMIM][Otf])/AuE were based on the strong interaction of hydrogen bonds. The morphological characterization of modified AuE was observed under scanning electron microscope. Under optimal conditions, the current signal was directly proportional to the melamine concentration ranging from 9.6 x 10-5 to 9.6 x 10-11 M, with a correlation coefficient of 0.9656. The detection limit was 9.6 x 10-12 M. Finally, the proposed method was successfully applied and displayed an excellent sensitivity in the determination of melamine in milk samples.

Keywords: melamine, gold electrode, zinc oxide nanoparticles, cyclic voltammetries, differential pulse voltammetries

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Authors: Mahboobeh Mohadeszadeh, Behzad Padidaran Moghaddam

Abstract:

In order to measuring dinuclear molybdenum complexes formation constant First,the reactants and the products were optimized separately and then, their frequencies were measured. In next level , with using Hartree-fock (HF) and density functional theory (DFT) methods ,Theoretical studies on the geometrical parameters, electronic properties and vibrational frequencies of dinuclear molybdenum complexes [C40H44Mo2N2O20] were investigated . These calculations were performed with the B3LYP, BPV86, B3PW91 and HF theoretical method using the LANL2DZ (for Mo’s) + 6-311G (for others) basis sets. To estimate the error rate between theoretical data and experimental data, RSquare , SError and RMS values that according with the theoretical and experimental parameters found out DFT methods has more integration with experimental data compare to HF methods. In addition, through electron specification of compounds, the percentage of atomic orbital’s attendance in making molecular orbital’s, atoms electrical charge, the sustainable energy resulting and also HOMO and LUMO orbital’s energy achieved.

Keywords: geometrical parameters, hydrogen bonding, electronic properties, vibrational frequencies

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Authors: Hanna Abbo, Siyasanga Noganta, Salam Titinchi

Abstract:

The global lack of clean water for human sanitation and other purposes has become an emerging dilemma for human beings. The presence of organic pollutants in wastewater produced by textile industries, leather manufacturing and chemical industries is an alarming matter for a safe environment and human health. For the last decades, conventional methods have been applied for the purification of water but due to industrialization these methods fall short. Advanced oxidation processes and their reliable application in degradation of many contaminants have been reported as a potential method to reduce and/or alleviate this problem. Lately it has been assumed that incorporation of some metal nanoparticles such as magnetite nanoparticles as photocatalyst for Fenton reaction which could improve the degradation efficiency of contaminants. Core/shell nanoparticles, are extensively studied because of their wide applications in the biomedical, drug delivery, electronics fields and water treatment. The current study is centred on the synthesis of silver-doped Fe3O4/SiO2/TiO2 photocatalyst. Magnetically separable Fe3O4@SiO2@TiO2 composite with core–shell structure were synthesized by the deposition of uniform anatase TiO2 NPs on Fe3O4@SiO2 by using titanium butoxide (TBOT) as titanium source. Then, the silver is doped on SiO2 layer by hydrothermal method. Integration of magnetic nanoparticles was suggested to avoid the post separation difficulties associated with the powder form of the TiO2 catalyst, increase of the surface area and adsorption properties. The morphology, structure, composition, and magnetism of the resulting composites were characterized and their photocatalytic activities were also evaluated. The results demonstrate that TiO2 NPs were uniformly deposited on the Fe3O4@SiO2 surface. The silver nanoparticles were also uniformly distributed on the surface of TiO2 nanoparticles. The aim of this work is to study the suitability of photocatalysis for the treatment of aqueous streams containing organic pollutants such as methylene blue which is selected as a model compound to represent one of the pollutants existing in wastewaters. Various factors such as initial pollutant concentration, photocatalyst dose and wastewater matrix were studied for their effect on the photocatalytic degradation of the organic model pollutants using the as synthesized catalysts and compared with the commercial titanium dioxide (Aeroxide P25). Photocatalysis was found to be a potential purification method for the studied pollutant also in an industrial wastewater matrix with the removal percentages of over 81 % within 15 minutes. Methylene blue was removed most efficiently and its removal consumed the least of energy in terms of the specific applied energy. The magnetic Ag/SiO2/TiO2 composites show high photocatalytic performance and can be recycled three times by magnetic separation without major loss of activity, which meant that they can be used as efficient and conveniently renewable photocatalyst.

Keywords: Magnetite nanoparticles, Titanium, Photocatalyst, Organic pollutant, Water treatment

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