Search results for: windowed graph Fourier frames

Authors: Julius Ilawe Osayi, Peter Osifo

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Solid waste disposal, such as used tires is a global challenge as well as energy crisis due to rising energy demand amidst price uncertainty and depleting fossil fuel reserves. Therefore, the effectiveness of pyrolysis as a disposal method that can transform used tires into liquid fuel and other end-products has made the process attractive to researchers. Although used tires have been converted to liquid fuel using pyrolysis, there is the need to improve on the liquid fuel properties. Hence, this paper reports the investigation of zeolite NaY synthesized from kaolin, a locally abundant soil material in the Benin metropolis as a suitable catalyst and its effect on the properties of pyrolytic oil produced from used tires. The pyrolysis process was conducted for a range of 1 to 10 wt.% of catalyst concentration to used tire at a temperature of 600 oC, a heating rate of 15oC/min and particle size of 6mm. Although no significant increase in pyrolytic oil yield was observed compared to the previously investigated non-catalytic pyrolysis of a used tire. However, the Fourier transform infrared (FTIR), Nuclear Magnetic Resonance (NMR); and Gas chromatography-mass spectrometry (GC-MS) characterization results revealed the pyrolytic oil to possess an improved physicochemical and fuel properties alongside valuable industrial chemical species. This confirms the possibility of transforming kaolin into a catalyst suitable for improved fuel properties of the liquid fraction obtainable from thermal cracking of hydrocarbon materials.

Keywords: catalytic pyrolysis, fossil fuel, kaolin, pyrolytic oil, used tyres, Zeolite NaY

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Authors: Ruchi Vyas, Sanjay Singh, Rashmi Sisodia

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Chlorophytum borivillianum root extract (CBE) was chosen as a reducing agent to fabricate silver nanoparticles with the aim of studying its radioprotective efficacy. The formation of synthesized nanoparticles was characterized by UV–visible analysis (UV–vis), Fourier transform infra-red (FT-IR), Transmission electron microscopy (TEM), Scanning electron microscope (SEM). TEM analysis showed particles size in the range of 20-30 nm. For this study, Swiss albino mice were selected from inbred colony and were divided into 4 groups: group I- control (irradiated-6 Gy), group II- normal (vehicle treated), group III- plant extract alone and group IV- CB-AgNPs (dose of 50 mg/kg body wt./day) administered orally for 7 consecutive days before irradiation to serve as experimental. CB-AgNPs pretreatment rendered significant increase in body weight and testes weight at various post irradiation intervals in comparison to irradiated group. Supplementation of CB-AgNPs reversed the adverse effects of gamma radiation on biochemical parameters as it notably ameliorated the elevation in lipid peroxidation and decline in glutathione concentration in testes. These observations indicate the radio-protective potential of CB-AgNPs in testicular constituents against gamma irradiation in mice.

Keywords: Chlorophytum borivillianum, gamma radiation, radioprotective, silver nanoparticles

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Authors: Meng Su

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High-dimensional data analysis often presents challenges in capturing the complex, nonlinear relationships and manifold structures inherent to the data. This article presents a novel approach that leverages the strengths of two powerful techniques, Diffusion Maps and Diffusion Probabilistic Models (DPMs), to address these challenges. By integrating the dimensionality reduction capability of Diffusion Maps with the data modeling ability of DPMs, the proposed method aims to provide a comprehensive solution for analyzing and generating high-dimensional data. The Diffusion Map technique preserves the nonlinear relationships and manifold structure of the data by mapping it to a lower-dimensional space using the eigenvectors of the graph Laplacian matrix. Meanwhile, DPMs capture the dependencies within the data, enabling effective modeling and generation of new data points in the low-dimensional space. The generated data points can then be mapped back to the original high-dimensional space, ensuring consistency with the underlying manifold structure. Through a detailed example implementation, the article demonstrates the potential of the proposed hybrid approach to achieve more accurate and effective modeling and generation of complex, high-dimensional data. Furthermore, it discusses possible applications in various domains, such as image synthesis, time-series forecasting, and anomaly detection, and outlines future research directions for enhancing the scalability, performance, and integration with other machine learning techniques. By combining the strengths of Diffusion Maps and DPMs, this work paves the way for more advanced and robust data analysis methods.

Keywords: diffusion maps, diffusion probabilistic models (DPMs), manifold learning, high-dimensional data analysis

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Authors: Shadatul Hanom Rashid, Xiaorong Zhou

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Hybrid sol-gel coatings are the blend of both advantages of inorganic and organic networks have been reported as environmentally friendly anti-corrosion surface pre-treatment for several metals, including aluminum alloys. In this current study, Si-Zr hybrid sol-gel coatings were synthesized from (3-glycidoxypropyl)trimethoxysilane (GPTMS), tetraethyl orthosilicate (TEOS) and zirconium(IV) propoxide (TPOZ) precursors and applied on AA6111 aluminum alloy by dip coating technique. The hybrid sol-gel coatings doped with different concentrations of cerium nitrate (Ce(NO3)3) as a corrosion inhibitor were also prepared and the effect of Ce(NO3)3 concentrations on the morphology and corrosion resistance of the coatings were examined. The surface chemistry and morphology of the hybrid sol-gel coatings were analyzed by Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM). The corrosion behavior of the coated aluminum alloy samples was evaluated by electrochemical impedance spectroscopy (EIS). Results revealed that good corrosion resistance of hybrid sol-gel coatings were prepared from hydrolysis and condensation reactions of GPTMS, TEOS and TPOZ precursors deposited on AA6111 aluminum alloy. When the coating doped with cerium nitrate, the properties were improved significantly. The hybrid sol-gel coatings containing lower concentration of cerium nitrate offer the best inhibition performance. A proper doping concentration of Ce(NO3)3 can effectively improve the corrosion resistance of the alloy, while an excessive concentration of Ce(NO3)3 would reduce the corrosion protection properties, which is associated with defective morphology and instability of the sol-gel coatings.

Keywords: AA6111, Ce(NO3)3, corrosion, hybrid sol-gel coatings

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Authors: Rajesh Kumar Meena, Suman Jhajharia, Goutam Chakraborty

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Plasmonic silver nanoparticles (Ag NPs) was synthesized by chemical reduction method using Trachyspermum Ammi (TA, Ajwain) seeds extract in aqueous medium and AgNO3 solution at different time interval. Reaction time, and concentration of AgNO3 and TA could accelerate the reduction rate of Ag+ and affect AgNPs size and concentration of NPs. Surface plasmon resonance band centered at 420-430 nm (88.78nm) was recognised as first exitonic peak of UV-Vis absorption spectra of AgNPs that used to calculate the particle size (10-30 nm). FTIR results TA supported AgNPs showed decrease in intensity of peaks at 3394, 1716 and 1618 cm-1 with respect to the plain TA indicating the involvement of O-H, carbonyl group and C=C stretching in formation of TA-AgNPs aggregates. The C-O-C and C-N stretching suggested the presence of many phytochemicals on the surface of the NPs. Impedance study reveals that at low concentration of TA the rate of charge transfer is in TA-AgNPs aggregates, found higher than the higher TA concentration condition that confirms the stability of AgNPs in water. Extract reduce silver ions into silver nanoparticles (NPs) of size 6-50nm. Pronounce effect of the time on Ag NPs concentration and particle size, was exhibited by the system These biogenic Ag NPs are characterized using UV- Vis spectrophotometry (UV-Visible), Fourier transformation infrared (FTIR) and XRD. These studies give us inside view of the most probable mechanism of biosynthesis and optoelectronic properties of the as synthesised Ag NPs.

Keywords: antimicrobial activity, bioreduction, capping agent, silver nanoparticles

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Authors: Afrah E. Mohammed, Mudawi M. Nour

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Environmentally friendly green synthesis of nanomaterial has a very significant part in nanotechnology. In the present research, the synthesis of silver nanoparticles (AgNPs) was established by treating silver ions with the aqueous extract of Calligonum comosum green shoots at room temperature. AgNPs formation was firstly detected by the colour change of mixed extract (plant extract and AgNO3). Further characterization was done by ultraviolet (UV)-Vis spectrophotometer, transmission electron microscopy (TEM), scanning electron microscopy (SEM), zeta potential and fourier transform infrared spectroscopy (FTIR). The peak values for UV-VIS- spectroscopy were in the range of 440 nm, TEM micrograph showed a spherical shape for the particles and zeta potential showed the formation of negative charged nanoparticles with an average size of about 105.8 nm. 1635.41 and 3249.83 cm−1 are the peaks detected from the FTIR analysis. In this study, biosynthesized silver nanoparticles mediated by C. comosum were tested for their antimycotic activity using a well diffusion method against fungal species; Aspergillus flavus, Penicillium sp, Fusarium oxysporum. Our findings indicated that biosynthesized AgNPs showed an efficient antimycotic activity against tested species. The antimycotic action of AgNPs varied according to different fungal species. Results confirmed the ability of C. comosum green shoot extract to act as an reducing and stabilizing agent during the synthesis of AgNPs.

Keywords: AGNPS, zeta potential, TEM, SEM

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Authors: Martin H¨ausl, Maximilian Auch, Johannes Forster, Peter Mandl, Alexander Schill

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In order to survive on the market, companies must constantly develop improved and new products. These products are designed to serve the needs of their customers in the best possible way. The creation of new products is also called innovation and is primarily driven by a company’s internal research and development department. However, a new approach has been taking place for some years now, involving external knowledge in the innovation process. This approach is called open innovation and identifies customer knowledge as the most important source in the innovation process. This paper presents a concept of using social media posts as an external source to support the open innovation approach in its initial phase, the Ideation phase. For this purpose, the social media posts are semantically structured with the help of an ontology and the authors are evaluated using graph-theoretical metrics such as density. For the structuring and evaluation of relevant social media posts, we also use the findings of Natural Language Processing, e. g. Named Entity Recognition, specific dictionaries, Triple Tagger and Part-of-Speech-Tagger. The selection and evaluation of the tools used are discussed in this paper. Using our ontology and metrics to structure social media posts enables users to semantically search these posts for new product ideas and thus gain an improved insight into the external sources such as customer needs.

Keywords: idea ontology, innovation management, semantic search, open information extraction

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Authors: Kanika S. Raheja, A. Pandey, Shaila Bahl, Pratik Kumar, S. P. Lochab

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The subject of undertaking for this paper is the study of BaSO4 nanophosphor doped with Europium in which mainly the concentration of the rare earth impurity Eu (0.05, 0.1, 0.2, 0.5, and 1 mol %) has been varied. A comparative study of the thermoluminescence(TL) properties of the given nanophosphor has also been done using a well-known standard dosimetry material i.e. TLD-100.Firstly, a number of samples were prepared successfully by the chemical co-precipitation method. The whole lot was then compared to a well established standard material (TLD-100) for its TL sensitivity property. BaSO4:Eu ( 0.2 mol%) showed the highest sensitivity out of the lot. It was also found that when compared to the standard TLD-100, BaSo4:Eu (0.2mol%) showed surprisingly high sensitivity for a large range of doses. The TL response curve for all prepared samples has also been studied over a wide range of doses i.e 10Gy to 2kGy for gamma radiation. Almost all the samples of BaSO4:Eu showed a remarkable linearity for a broad range of doses, which is a characteristic feature of a fine TL dosimeter. The graph remained linear even beyond 1kGy for gamma radiation. Thus, the given nanophosphor has been successfully optimised for the concentration of the dopant material to achieve its highest TL sensitivity. Further, the comparative study with the standard material revealed that the current optimised sample shows an astonishingly better TL sensitivity and a phenomenal linear response curve for an incredibly wide range of doses for gamma radiation (Co-60) as compared to the standard TLD-100, which makes the current optimised BaSo4:Eu quite promising as an efficient gamma radiation dosimeter. Lastly, the present phosphor has been optimised for its annealing temperature to acquire the best results while also studying its fading and reusability properties.

Keywords: gamma radiation, nanoparticles, radiation dosimetry, thermoluminescence

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Authors: Opeyemi Atiba-Oyewo, Maurice S. Onyango, Christian Wolkersdorfer

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Characterization and nanostructure formation of banana peels as sorbent material are described in this paper. The transformation of this agricultural waste via mechanical milling to enhance its properties such as changed in microstructure and surface area for water pollution control and other applications were studied. Mechanical milling was employed using planetary continuous milling machine with ethanol as a milling solvent and the samples were taken at time intervals between 10 h to 30 h to examine the structural changes. The samples were characterised by X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infra-red (FTIR), Transmission electron microscopy (TEM) and Brunauer Emmett and teller (BET). Results revealed three typical structures with different deformation mechanisms and the grain-sizes within the range of (71-12 nm), nanostructure of the particles and fibres. The particle size decreased from 65µm to 15 nm as the milling progressed for a period of 30 h. The morphological properties of the materials indicated that the particle shapes becomes regular and uniform as the milling progresses. Furthermore, particles fracturing resulted in surface area increment from 1.0694-4.5547 m2/g. The functional groups responsible for the banana peels capacity to coordinate and remove metal ions, such as the carboxylic and amine groups were identified at absorption bands of 1730 and 889 cm-1, respectively. However, the choice of this sorbent material for the sorption or any application will depend on the composition of the pollutant to be eradicated.

Keywords: characterization, nanostructure, nanosorbent, eco-friendly, banana peels, mechanical milling, water quality

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Authors: Çiğdem Avcı Karataş

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Mitigation of structural damage caused by earthquake and reduction of fatality is one of the main concerns of engineers in seismic prone zones of the world. To achieve this aim many technologies have been developed in the last decades and applied in construction and retrofit of structures. On the one hand Turkey is well-known a country of high level of seismicity; on the other hand steel-composite structures appear competitive today in this country by comparison with other types of structures, for example only-steel or concrete structures. Composite construction is the dominant form of construction for the multi-storey building sector. The reason why composite construction is often so good can be expressed in one simple way - concrete is good in compression and steel is good in tension. By joining the two materials together structurally these strengths can be exploited to result in a highly efficient design. The reduced self-weight of composite elements has a knock-on effect by reducing the forces in those elements supporting them, including the foundations. The floor depth reductions that can be achieved using composite construction can also provide significant benefits in terms of the costs of services and the building envelope. The scope of this paper covers analysis, materials take-off, cost analysis and economic comparisons of a multi-storey building with composite and steel frames. The aim of this work is to show that designing load carrying systems as composite is more economical than designing as steel. Design of the nine stories building which is under consideration is done according to the regulation of the 2007, Turkish Earthquake Code and by using static and dynamic analysis methods. For the analyses of the steel and composite systems, plastic analysis methods have been used and whereas steel system analyses have been checked in compliance with EC3 and composite system analyses have been checked in compliance with EC4. At the end of the comparisons, it is revealed that composite load carrying systems analysis is more economical than the steel load carrying systems analysis considering the materials to be used in the load carrying system and the workmanship to be spent for this job.

Keywords: composite analysis, earthquake, steel, multi-storey building

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Authors: Homa Torabizadeh, Mohaddeseh Mikani

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Inulinase from Aspergillus niger was covalently immobilized on magnetic nanoparticles (MNPs/Fe₃O₄) covered with soy protein isolate (SPI/Fe₃O₄) functionalized by bovine serum albumin (BSA) nanoparticles. MNPs are promising enzyme carriers because they separate easily under external magnetic fields and have enhanced immobilized enzyme reusability. As MNPs aggregate simply, surface coating strategy was employed. SPI functionalized by BSA was a suitable candidate for nanomagnetite coating due to its superior biocompatibility and hydrophilicity. Fe₃O₄@SPI-BSA nanoparticles were synthesized as a novel carrier with narrow particle size distribution. Step by step fabrication monitoring of Fe₃O₄@SPI-BSA nanoparticles was performed using field emission scanning electron microscopy and dynamic light scattering. The results illustrated that nanomagnetite with the spherical morphology was well monodispersed with the diameter of about 35 nm. The average size of the SPI-BSA nanoparticles was 80 to 90 nm, and their zeta potential was around −34 mV. Finally, the mean diameter of fabricated Fe₃O₄@SPI-BSA NPs was less than 120 nm. Inulinase enzyme from Aspergillus niger was covalently immobilized through gluteraldehyde on Fe₃O₄@SPI-BSA nanoparticles successfully. Fourier transform infrared spectra and field emission scanning electron microscopy images provided sufficient proof for the enzyme immobilization on the nanoparticles with 80% enzyme loading.

Keywords: high fructose syrup, inulinase immobilization, functionalized magnetic nanoparticles, soy protein isolate

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Authors: Jibril Mohammed, Usman Dadum Hamza, Abdulsalam Surajudeen, Baba Yahya Danjuma

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Considerable concerns have been raised over the presence of volatile organic compounds (VOCs) in water. In this study, coconut shell based activated carbon was produced through chemical activation with potassium acetate (PAAC) for adsorption of benzene and toluene. The porous carbons were characterized using Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), proximate analysis, and ultimate analysis and nitrogen adsorption tests. Adsorption of benzene and toluene on the porous carbons were conducted at varying concentrations (50-250 mg/l). The high BET surface area of 622 m2/g and highly heteroporous adsorbent prepared gave good removal efficiencies of 79 and 82% for benzene and toluene respectively, with 32% yield. Equilibrium data were fitted to Langmuir, Freundlich and Temkin isotherms with all the models having R2 > 0.94. The equilibrium data were best represented by the Langmuir isotherm, with maximum adsorption capacity of 192 mg/g and 227 mg/g for benzene and toluene respectively. The Webber and Chakkravorti equilibrium parameter (RL) values are between 0 and 1 confirming the favourability of the Langmuir model. The adsorption kinetics was found to follow the pseudo-second-order kinetic model. The PAAC produced can be used effectively to salvage environmental pollution problems posed by VOCs through a sustainable process.

Keywords: adsorption, equilibrium and kinetics studies, potassium acetate, water treatment

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Authors: Vahidreza Mahmoudabadi, Omid Bahar, Mohammad Kazem Jafari

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In many applied engineering problems, structural analysis is usually conducted by assuming a rigid bed, while imposing the effect of structure bed flexibility can affect significantly on the structure response. This article focuses on investigation and evaluation of the effects arising from considering a soil-structure system in evaluation of dynamic characteristics of a steel structure with respect to elastic and inelastic behaviors. The recorded structure acceleration during Taiwan’s strong Chi-Chi earthquake on different floors of the structure was our evaluation criteria. The respective structure is an eight-story steel bending frame structure designed using a displacement-based direct method assuring weak beam - strong column function. The results indicated that different identification methods i.e. reverse Fourier transform or transfer functions, is capable to determine some of the dynamic parameters of the structure precisely, rather than evaluating all of them at once (mode frequencies, mode shapes, structure damping, structure rigidity, etc.). Response evaluation based on the input and output data elucidated that the structure first mode is not significantly affected, even considering the soil-structure interaction effect, but the upper modes have been changed. Also, it was found that the response transfer function of the different stories, in which plastic hinges have occurred in the structure components, provides similar results.

Keywords: bending steel frame structure, dynamic characteristics, displacement-based design, soil-structure system, system identification

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Authors: Friday Godwin Okibe, Elaoyi David Paul, Oladayo Thomas Ojekunle

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In this study, Nitrogen and Phosphorous co-doped Zinc Oxide (NPZ) was prepared through a solvent-free reaction. The NPZ was characterized by Scanning Electron Microscopy (SEM) and Fourier Transform Infrared (FTIR) spectroscopy. The photocatalytic activity of the catalyst was investigated by monitoring the degradation of para-nitrophenol (PNP) under visible light irradiation and the process was optimized using factorial design of experiment. The factors investigated were initial concentration of para-nitrophenol, catalyst loading, pH and irradiation time. The characterization results revealed a successful doping of ZnO by nitrogen and phosphorus and an improvement in the surface morphology of the catalyst. The photo-catalyst exhibited improved photocatalytic activity under visible light by 73.8%. The statistical analysis of the optimization result showed that the model terms were significant at 95% confidence level. Interactions plots revealed that irradiation time was the most significant factor affecting the degradation process. The cube plots of the interactions of the variables showed that an optimum degradation efficiency of 66.9% was achieved at 10mg/L initial PNP concentration, 0.5g catalyst loading, pH 7 and 150 minutes irradiation time.

Keywords: nitrogen and phosphorous co-doped Zno, p-nitrophenol, photocatalytic degradation, optimization, factorial design of experimental

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Authors: Alejandro Arnaldo Barroso Martinez

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Unlike sex, which is constituted by anatomic-physiological differences, gender is a social construction. Our thoughts and behaviors as females and males are not etched in stone by our biology but rather from how society expects us to think and behave based on our sex assignment in the womb. Social expectations, values, and roles are taken on by individuals and shape the ways considered acceptable and linked to our bodies, feelings, and interpersonal relationships. Furthermore, these evolve into dire consequences for those who do not meet these disciplinary, economic, and cultural standards. Then, the social learning of gender identity implies the individual’s psychological sense of being, and it might be highly linked to a sense of life and suicide attempts. As a result, suicide has been considered a gender issue with differences in the rates and means used by men and women worldwide. Nevertheless, there has been a misunderstanding of the meaning of being male or female in a particular context and how it becomes a risk process for suicide attempts. For this reason, the general objective of the current research is to explain how this process occurs in Cuba. From a Critical Sociology and Social Psychology, a qualitative methodology was developed through six case studies and qualitative in-depth interviews. The analysis is focused on the sequence and interplay between two dimensions of meaning: signifiers and voices. Findings show that the risk process of suicide attempts in Cuba means some patriarchal beliefs and practices as part of informal educational models and some positivist practices in mental health attention. Findings also show that community relations create a sense of belonging, and it is a protection against suicide attempts in Cuba. Those frames of signifiers and voices explain in both males and females but differently when and how they are suffering from isolation, violence, the normalization of emotional awareness, and emotional distress expression. Suicide prevention programs should take gender learning into account as a cultural process.

Keywords: social constructions, gender identity, meanings, suicide attempt

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Authors: Jacob Green, Cecilia Cabrera, Maximilian Jakobs, Andrea Dimitracopoulos, Mark van der Wilk, Ryan Greenhalgh

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Predicting drug properties is key in drug discovery to enable de-risking of assets before expensive clinical trials and to find highly active compounds faster. Interest from the machine learning community has led to the release of a variety of benchmark datasets and proposed methods. However, it remains unclear for practitioners which method or approach is most suitable, as different papers benchmark on different datasets and methods, leading to varying conclusions that are not easily compared. Our large-scale empirical study links together numerous earlier works on different datasets and methods, thus offering a comprehensive overview of the existing property classes, datasets, and their interactions with different methods. We emphasise the importance of uncertainty quantification and the time and, therefore, cost of applying these methods in the drug development decision-making cycle. To the best of the author's knowledge, it has been observed that the optimal approach varies depending on the dataset and that engineered features with classical machine learning methods often outperform deep learning. Specifically, QSAR datasets are typically best analysed with classical methods such as Gaussian Processes, while ADMET datasets are sometimes better described by Trees or deep learning methods such as Graph Neural Networks or language models. Our work highlights that practitioners do not yet have a straightforward, black-box procedure to rely on and sets a precedent for creating practitioner-relevant benchmarks. Deep learning approaches must be proven on these benchmarks to become the practical method of choice in drug property prediction.

Keywords: activity (QSAR), ADMET, classical methods, drug property prediction, empirical study, machine learning

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Authors: Nidhal Jamia, Sami El-Borgi

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In this paper, the problem of a mixed-Mode crack embedded in an infinite medium made of a functionally graded piezoelectric material (FGPM) with crack surfaces subjected to electro-mechanical loadings is investigated. Eringen’s non-local theory of elasticity is adopted to formulate the governing electro-elastic equations. The properties of the piezoelectric material are assumed to vary exponentially along a perpendicular plane to the crack. Using Fourier transform, three integral equations are obtained in which the unknown variables are the jumps of mechanical displacements and electric potentials across the crack surfaces. To solve the integral equations, the unknowns are directly expanded as a series of Jacobi polynomials, and the resulting equations solved using the Schmidt method. In contrast to the classical solutions based on the local theory, it is found that no mechanical stress and electric displacement singularities are present at the crack tips when nonlocal theory is employed to investigate the problem. A direct benefit is the ability to use the calculated maximum stress as a fracture criterion. The primary objective of this study is to investigate the effects of crack length, material gradient parameter describing FGPMs, and lattice parameter on the mechanical stress and electric displacement field near crack tips.

Keywords: functionally graded piezoelectric material (FGPM), mixed-mode crack, non-local theory, Schmidt method

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Authors: Po-Ting Chen, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Classical molecular dynamics (CMD) simulations are highly efficient for material simulations but have limited accuracy. In contrast, ab initio molecular dynamics (AIMD) provides high precision by solving the Kohn–Sham equations yet requires significant computational resources, restricting the size of systems and time scales that can be simulated. To address these challenges, we employed NequIP, a machine learning model based on an E(3)-equivariant graph neural network, to accelerate molecular dynamics simulations of a 1M LiPF6 in EC/EMC (v/v 3:7) for Li battery applications. AIMD calculations were initially conducted using the Vienna Ab initio Simulation Package (VASP) to generate highly accurate atomic positions, forces, and energies. This data was then used to train the NequIP model, which efficiently learns from the provided data. NequIP achieved AIMD-level accuracy with significantly less training data. After training, NequIP was integrated into the LAMMPS software to enable molecular dynamics simulations of larger systems over longer time scales. This method overcomes the computational limitations of AIMD while improving the accuracy limitations of CMD, providing an efficient and precise computational framework. This study showcases NequIP’s applicability to electrolyte systems, particularly for simulating the dynamics of LiPF6 ionic mixtures. The results demonstrate substantial improvements in both computational efficiency and simulation accuracy, highlighting the potential of machine learning models to enhance molecular dynamics simulations.

Keywords: lithium-ion batteries, electrolyte simulation, molecular dynamics, neural network

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Authors: M. Al-Shamery, R. Young, P. Birch, C. Chatwin

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Computer Generated Holography (CGH) is employed to create digitally defined coherent wavefronts. A CGH can be created by using different techniques such as by using a detour-phase technique or by direct phase modulation to create a kinoform. The detour-phase technique was one of the first techniques that was used to generate holograms digitally. The disadvantage of this technique is that the reconstructed image often has poor quality due to the limited dynamic range it is possible to record using a medium with reasonable spatial resolution.. The kinoform (phase-only hologram) is an alternative technique. In this method, the phase of the original wavefront is recorded but the amplitude is constrained to be constant. The original object does not need to exist physically and so the kinoform can be used to reconstruct an almost arbitrary wavefront. However, the image reconstructed by this technique contains high levels of noise and is not identical to the reference image. To improve the reconstruction quality of the kinoform, iterative techniques such as the Gerchberg-Saxton algorithm (GS) are employed. In this paper the GS algorithm is described for the optimisation of a kinoform used for the reconstruction of a complex wavefront. Iterations of the GS algorithm are applied to determine the phase at a plane (with known amplitude distribution which is often taken as uniform), that satisfies given phase and amplitude constraints in a corresponding Fourier plane. The GS algorithm can be used in this way to enhance the reconstruction quality of the kinoform. Different images are employed as the reference object and their kinoform is synthesised using the GS algorithm. The quality of the reconstructed images is quantified to demonstrate the enhanced reconstruction quality achieved by using this method.

Keywords: computer generated holography, digital holography, Gerchberg-Saxton algorithm, kinoform

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Authors: A. Bouriche, D. Merah, L.Alachaher-Bedjaoui, U. Maschke

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Intensive research continues in the field of liquid crystals (LCs) for their potential use in modern display applications. Nematic LCs has been most commonly used due to the large birefringence and their sensitivity to even weak perturbation forces induced by electric, magnetic and optical fields. Polymer dispersed liquid crystals (PDLCs), composed of micron-sized nematic LC droplets dispersed in a polymer matrix is an important class of materials for applications in different domains of technology involving large area display devices, optical switches, phase modulators, variable attenuators, polarisers, flexible displays and smart windows. In this study the composites are prepared from mixtures of monofunctional acrylic monomers, (Butylacrylate (ABu), 2-Ethylhexylacrylate (2-EHA), 2-Hydroxyethyl methacrylate (HEMA) and hydroxybutylmethacrylate (HBMA)) and two liquid crystals: (4-cyano-4'-n-pentyl-biphenyl) (5CB) and E7 which is an eutectic mixtures of four cyanoparaphenylenes. These mixtures are prepared adding the Darocur 1173 as photoinitiateor, the 1.6-hexanediol diacrylate (HDDA) as cross-linker agent, and finally they are exposed to UV irradiation. The kinetic polymerization of monomer/LC mixture were investigated with the Fourier Transform Infra Red spectroscopy (FTIR). The electro-optical properties of the PDLC films were determined by measuring the voltage dependence on the transmitted light.

Keywords: acrylic monomers, films PDLC, liquid crystal, polymerisation

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Authors: Mohamed Loutou, Mohamed Hajjaji, Mohamed Ait Babram, Mohammed Mansori, Rachid Hakkou, Claude Favotto

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More than 26,4 million tons of phosphates are produced by the phosphates industries in Morocco (2010), generating huge amounts of sludge by flocculation during the ore beneficiation. They way are stored at the end of the process in open air ponds. Its accumulation and storage may have an impact on several scales such as ground water and human being. For this purpose, an efficient way to use it the field of the ceramic is proposed. The as received sludge and a clay-rich sediment have been studied in terms of chemical, mineralogical and micro-structural side using various analytical methods. Several formulations have been performed by mixing the sludge with the binder shaped in the form of granules. After being dried at 105 °C, the samples were heated in the range of 900-1200 °C. As well as the ceramic properties (firing shrinkage, water absorption, total porosity and compressive strength) the micro structure has been investigated using X-ray diffraction, scanning electron microscopy and Fourier transform infrared spectroscopy. The relations between properties and the operating factors were formulated using the design of experiments (DOE). Gehlenite was the only phase neo-formed in the sintering samples. SEM micrographs revealed the presence of nano metric stains. Based on RSM results, all factors had positive effects on Firing shrinkage, compressive strength and total porosity. However, they manifested opposite effects on density and water absorption.

Keywords: phosphate sludge, clay, ceramic properties, granule

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Authors: Asal Pournaghshband

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This paper presents the development of a finite element model to study the large deflection behavior of restrained stainless steel cellular beams at elevated temperature. Cellular beams are widely used for efficient utilization of raw materials to facilitate long spans with faster construction resulting sustainable design solution that can enhance the performance and merit of any construction project. However, their load carrying capacity is less than the equivalent beams without opening due to developing shear-moment interaction at the openings. In structural frames due to elements continuity, such beams are restrained by their adjoining members which has a substantial effect on beams behavior in fire. Stainless steel has also become integral part of the build environment due to its excellent corrosion resistance, whole life-cycle costs, and sustainability. This paper reports the numerical investigations into the effect of structural continuity on the thermo-mechanical performance of restrained steel beams with circle and elongated circle shapes of web opening in fire. The numerical model is firstly validated using existing numerical results from the literature, and then employed to perform a parametric study. The structural continuity is evaluated through the application of different levels of axial restraints on the response of carbon steel and stainless steel cellular beam in fire. The transit temperature for stainless steel cellular beam is shown to be less affected by the level of axial stiffness than the equivalent carbon steel cellular beam. Overall, it was established that whereas stainless steel cellular beams show similar stages of behavior of carbon steel cellular beams in fire, they are capable of withstanding higher temperatures prior to the onset of catenary action in large deflection, despite the higher thermal expansion of stainless steel material.

Keywords: axial restraint, catenary action, cellular beam, fire, numerical modeling, stainless steel, transit temperature

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Authors: Byl Farney Cunha Junior

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In this work the dynamic three-dimensional analysis of a 47-story building located in Goiania city when subjected to wind loads generated using both the Wind Brazilian code, NBR6123 (ABNT, 1988) and the Synthetic-Wind method is realized. To model the frames three different methodologies are used: the shear building model and both bi and three-dimensional finite element models. To start the analysis, a plane frame is initially studied to validate the shear building model and, in order to compare the results of natural frequencies and displacements at the top of the structure the same plane frame was modeled using the finite element method through the SAP2000 V10 software. The same steps were applied to an idealized 20-story spacial frame that helps in the presentation of the stiffness correction process applied to columns. Based on these models the two methods used to generate the Wind loads are presented: a discrete model proposed in the Wind Brazilian code, NBR6123 (ABNT, 1988) and the Synthetic-Wind method. The method uses the Davenport spectrum which is divided into a variety of frequencies to generate the temporal series of loads. Finally, the 47- story building was analyzed using both the three-dimensional finite element method through the SAP2000 V10 software and the shear building model. The models were loaded with Wind load generated by the Wind code NBR6123 (ABNT, 1988) and by the Synthetic-Wind method considering different wind directions. The displacements and internal forces in columns and beams were compared and a comparative study considering a situation of a full elevated reservoir is realized. As can be observed the displacements obtained by the SAP2000 V10 model are greater when loaded with NBR6123 (ABNT, 1988) wind load related to the permanent phase of the structure’s response.

Keywords: finite element method, synthetic wind, tall buildings, shear building

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Authors: Shahzad Ali

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This article expounds the coverage of Pak-US relations in the context of Osama Bin Laden killing in four selected leading newspapers of UK and the US viz The Telegraph, The Guardian, The New York Times and The Washington Post during the specific time period of three months, i.e., April-June, 2011. The study is scrutinized on the basis of Operation Neptune Spear. The research study is theoretically linked with the propaganda model of Herman and Chomsky and the Shoemaker and Reeve‘s theory of content effect, specifically the impact of foreign policy as a driving instrument influencing the nature and treatment of the coverage of Pak-US relations. The relations between Pakistan and USA are of great importance in the context of Bin Laden. The Pak-US relations were less aggravated and hostile in pre OBL period but post OBL period worsened these relations. It is also interesting to mention that the policies of these newspapers were dependent on the foreign policy of their countries. It was explored that the news coverage was found favorable as and when the relations Pakistan and the US or UK were cordial and smooth. And it turned into negative and unfavorable when the relations were in strain and deteriorating and endorsed various studies that the Western mainstream media tried to be more nationalistic in projecting official stance while covering foreign coverage instead of adhering to universal cannon of journalism, i.e., objectivity, fairness, and neutrality, etc. Overall 219 news items of these four selected newspapers regarding Pak-US relations in the context of pre and post OBL’s killing operation were undertaken for analysis. The ratio of negative slants was found higher as compared to the positive and neutral slants. Besides, the ratio of news items with unfavorable frames was found higher in post OBL operation in comparison of pre-era of the coverage related to Pak-US relations in the leading British and American newspapers.

Keywords: Osama Bin Laden, Pakistan, USA, UK, relations, Guardian, Washington Post, Telegraph, New York Times, Operation Neptune Spear

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Authors: Raghvendra Singh Yadav, Ivo Kuřitka, Jaromir Havlica, Zuzana Kozakova, Jiri Masilko, Lukas Kalina, Miroslava Hajdúchová, Vojtěch Enev, Jaromir Wasserbauer

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In this work, we investigated the structural and magnetic properties of CoFe2O4:Nd3+/Dy3+/Pr3+/Gd3+ nanoparticles synthesized by starch-assisted sol-gel combustion method. X-ray diffraction pattern confirmed the formation of cubic spinel structure of rare-earth ions (Nd3+, Dy3+, Pr3+, Gd3+) doped CoFe2O4 spinel ferrite nanoparticles. Raman and Fourier Transform Infrared spectroscopy study also confirmed cubic spinel structure of rare-earth ions (Nd3+, Dy3+, Pr3+, Gd3+) substituted CoFe2O4 nanoparticles. The field emission scanning electron microscopy study revealed the effect of annealing temperature on size of rare-earth ions (Nd3+, Dy3+, Pr3+, Gd3+) substituted CoFe2O4 nanoparticles and particles were in the range of 10-100 nm. The magnetic properties of rare-earth ions (Nd3+, Dy3+, Pr3+, Gd3+) substituted CoFe2O4 nanoparticles were investigated by using vibrating sample magnetometer. The variation in saturation magnetization, coercivity and remanent magnetization with annealing temperature/ particle size of rare-earth ions (Nd3+, Dy3+, Pr3+, Gd3+) substituted CoFe2O4 nanoparticles was observed. Acknowledgment: This work was supported by the Ministry of Education, Youth and Sports of the Czech Republic – Program NPU I (LO1504).

Keywords: starch, sol-gel combustion method, rare-earth ions, spinel ferrite nanoparticles, magnetic properties

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Authors: Rajesh Kumar, Puneet Aggarwal

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In context of understanding problems faced by undergraduate students while carrying out laboratory experiments dealing with high voltages, it was found that most of the students are hesitant to work directly on machine. The reason is that error in the circuitry might lead to deterioration of machine and laboratory instruments. So, it has become inevitable to include modern pedagogic techniques for undergraduate students, which would help them to first carry out experiment in virtual system and then to work on live circuit. Further advantages include that students can try out their intuitive ideas and perform in virtual environment, hence leading to new research and innovations. In this paper, virtual environment used is of MATLAB/Simulink for three-phase induction machines. The performance analysis of three-phase induction machine is carried out using virtual environment which includes Direct Current (DC) Test, No-Load Test, and Block Rotor Test along with speed torque characteristics for different rotor resistances and input voltage, respectively. Further, this paper carries out computer aided teaching of basic Voltage Source Inverter (VSI) drive circuitry. Hence, this paper gave undergraduates a clearer view of experiments performed on virtual machine (No-Load test, Block Rotor test and DC test, respectively). After successful implementation of basic tests, VSI circuitry is implemented, and related harmonic distortion (THD) and Fast Fourier Transform (FFT) of current and voltage waveform are studied.

Keywords: block rotor test, DC test, no load test, virtual environment, voltage source inverter

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Authors: Friday G. Okibe, Edit B. Agbaji, Victor O. Ajibola, Christain C. Onoyima

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Controlled drug delivery systems reduce dose-dependent toxicity associated with potent drugs, including anticancer drugs. In this research, hydroxyapatite (HA) and hydroxyapatite-sodium alginate nanocomposites (HASA) were successfully prepared and characterized using Fourier Transform Infrared spectroscopy (FTIR) and Scanning Electron Microscopy (SEM). The FTIR result showed absorption peaks characteristics of pure hydroxyapatite (HA), and also confirmed the chemical interaction between hydroxyapatite and sodium alginate in the formation of the composite. Image analysis from SEM revealed nano-sized hydroxyapatite and hydroxyapatite-sodium alginate nanocomposites with irregular morphologies. Particle size increased with the formation of the nanocomposites relative to pure hydroxyapatite, with no significant change in particles morphologies. Drug loading and in-vitro drug release study were carried out using synthetic body fluid as the release medium, at pH 7.4 and 37 °C and under perfect sink conditions. The result shows that drug loading is highest for pure hydroxyapatite and decreased with increasing quantity of sodium alginate. However, the release study revealed that HASA-5%wt and HASA-20%wt presented better release profile than pure hydroxyapatite, while HASA-33%wt and HASA-50%wt have poor release profiles. This shows that Methotrexate-loaded hydroxyapatite-sodium alginate if prepared under optimal conditions is a potential carrier for effective delivery of Methotrexate.

Keywords: drug-delivery, hydroxyapatite, methotrexate, nanocomposites, sodium alginate

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Authors: Ghulam Murshid, Samil Ullah

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Scientific studies suggested that the incremented greenhouse gas concentration in the atmosphere, particularly of carbon dioxide (CO2) is one of the major factors in global warming. The concentration of CO2 in our climate has crossed the milestone level of 400 parts per million (ppm) hence breaking the record of human history. A report by 49 researchers from 10 countries said, 'Global CO2 emissions from burning fossil fuels will rise to a record 36 billion metric tons (39.683 billion tons) this year.' Main contributors of CO2 in to the atmosphere are usage of fossil fuel, transportation sector and power generation plants. Among all available technologies, which include; absorption via chemicals, membrane separation, cryogenic and adsorption are in practice around the globe. Adsorption of CO2 using metal organic frameworks (MOF) is getting interest of researcher around the globe. In the current work, MOF-74 as well as modified MOF-74 with a sterically hindered amine (AMP) was synthesized and characterized. The modification was carried out using a sterically hindered amine in order to study the effect on its adsorption capacity. Resulting samples were characterized by using Fourier Transform Infrared Spectroscopy (FTIR), Field Emission Scanning Electron Microscope (FESEM), Thermal Gravimetric Analyser (TGA) and Brunauer-Emmett-Teller (BET). The FTIR results clearly confirmed the formation of MOF-74 structure and the presence of AMP. FESEM and TEM revealed the topography and morphology of the both MOF-74 and amine modified MOF. BET isotherm result shows that due to the addition of AMP in to the structure, significant enhancement of CO2 adsorption was observed.

Keywords: adsorbents, amine, CO2, global warming

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Authors: Javiera Poblete, Fernando Gajardo, Katherina Fernandez

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Graphene, and its derivatives such as graphene oxide (GO), are emerging nanoscopic materials, with interesting physical and chemical properties. From them, it is possible to develop three-dimensional macrostructures, such as aerogels, which are characterized by a low density, high porosity, and large surface area, having a promising structure for the development of materials. The use of GO as a precursor of these structures provides a wide variety of materials, which can be developed as a result of the functionalization of their oxygenated groups, with specific compounds such as polyethylene glycol (PEG). The synthesis of aerogels of GO-PEG for non-covalent interactions has not yet been widely reported, being of interest due to its feasible escalation and economic viability. Thus, this work aims to develop a non-covalently functionalized GO-PEG aerogels and characterize them physicochemically. In order to get this, the GO was synthesized from the modified hummers method and it was functionalized with the PEG by polymer-assisted GO gelation (crosslinker). The gelation was obtained for GO solutions (10 mg/mL) with the incorporation of PEG in different proportions by weight. The hydrogel resulting from the reaction was subsequently lyophilized, to obtain the respective aerogel. The material obtained was chemically characterized by analysis of Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy and X-ray diffraction (XRD), and its morphology by scanning electron microscopy (SEM) images; as well as water absorption tests. The results obtained showed the formation of a non-covalent aerogel (FTIR), whose structure was highly porous (SEM) and with a water absorption values greater than 50% g/g. Thus, a methodology of synthesis for GO-PEG was developed and validated.

Keywords: aerogel, graphene oxide, polyethylene glycol, synthesis

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Authors: Kishor C. Poria, Deepak Adroja, Arvind Bajaj

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During the last few decades, the growth of single crystals has attained enormous importance for both academic research and technology. Single crystals are pillars of modern technology. In recent emerging trends of photonics and optoelectronics technology, there has been increased need for organic and semi organic materials for Non-Linear Optical (NLO) applications. The paper dealt with the initiation of good single crystals of thiourea and metal doped thiourea. The authors have successfully grown thiourea (pure) and metal doped thiourea crystals using relatively simple and inexpensive slow evaporation of aqueous solution technique. Pure thiourea crystals were grown with different light intensities and frequencies as there growth conditions. Metals (Cu, Co, Ni, Fe) doped crystals were grown using a simple evaporation technique. The paper explains growth methods and associated grown parameters in detail. The average size of the crystal is varied in size from 40 mm x 1mm to 1.5 mm x 1.5 mm to 0.5 mm. Crystals obtained are hexagonal, tetragonal, and rectangular in shape with different optical qualities. All grown crystals are characterized using X-Ray Diffraction Analysis (XRD), Ultra Violet Visible analysis, and Fourier Transform Infrared Spectrometry. Their non-linear optical characteristics were determined by Second Harmonic Generation (SHG) and their Laser Dispersive analysis. The grown crystals are characterized using Nd:YAG laser and the highest conversion efficiency of the signal pass light are calculated. It shows 58 % of standard values for KDP crystals. All results are summarized in this work.

Keywords: crystal, metal-doped thiourea, non-linear optical, NLO, thiourea

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