Search results for: electron exchange-correlation potential

Authors: Yen-Ping Peng, Ku-Fan Chen, Ken-Lin Chang, Jian Sun

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In this study, palladium loaded titanium dioxide nanotube arrays (Pd/TNAs) was successfully synthesized by anodic oxidation etching method combined with microwave hydrothermal method, using tea or coffee as a green reductant. Pd/TNAs was employed as an electrode in a photoelectrochemcial (PEC) system to simultaneously remove azo-dye and to generate hydrogen in the anodic and cathodic chamber, respectively. The chemical and physical properties of as-synthesized Pd/TNAs were characterized by scanning electron microscopy (SEM), ultraviolet–visible spectroscopy (UV-vis), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). SEM image indicates the diameter and the length of Pd/TNAs were approximately 300 nm and 2.5 μm, respectively. XPS analyses indicate that 1.13% (atomic %) of Pd was loaded onto the surface of TNAs. UV-vis results show that the band gap of TNAs was reduced from 3.2 eV to 2.37 eV after Pd loading. In addition, the electrochemical performances of Pd/TNAs were investigated by photocurrent density test and electrochemical impedance spectroscopy (EIS). The photocurrent (4.0 mA/cm²) of Pd /TNAs was higher than that of the uncoated TNAs (1.4 mA/cm²) at a bias potential of 1 V (vs. Ag/AgCl), indicating that Pd/TNAs-C can effectively separate photogenerated electrons and holes. The mechanism of our PEC system was proposed and discussed in detail in this study.

Keywords: Pd/TNAs, photoelectrochemical, azo-dye degradation, hydrogen generation

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Authors: Devi Eka Septiyani Arifin, Jrjeng Ruan

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As an approach to manipulate the performance of polymer thin film, epitaxy crystallization within polymer blends of poly(vinylidene fluoride) (PVDF) and its copolymer poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) was studied in this research, which involves the competition between phase separation and crystal growth of constitutive semicrystalline polymers. The unique piezoelectric feature of poly(vinylidene fluoride) crystalline phase is derived from the packing of molecular chains in all-trans conformation, which spatially arranges all the substituted fluorene atoms on one side of the molecular chain and hydrogen atoms on the other side. Therefore, the net dipole moment is induced across the lateral packing of molecular chains. Nevertheless, due to the mutual repulsion among fluorene atoms, this all-trans molecular conformation is not stable, and ready to change above curie temperature, where thermal energy is sufficient to cause segmental rotation. This research attempts to explore whether the epitaxial interactions between piezoelectric crystals and crystal lattice of hexamethylbenzene (HMB) crystalline platelet is able to stabilize this metastable all-trans molecular conformation or not. As an aromatic crystalline compound, the melt of HMB was surprisingly found able to dissolve the poly(vinylidene fluoride), resulting in homogeneous eutectic solution. Thus, after quenching this binary eutectic mixture to room temperature, subsequent heating or annealing processes were designed to explore the involve phase separation and crystallization behavior. The phase transition behaviors were observed in-situ by X-ray diffraction and differential scanning calorimetry (DSC). The molecular packing was observed via transmission electron microscope (TEM) and the principles of electron diffraction were brought to study the internal crystal structure epitaxially developed within thin films. Obtained results clearly indicated the occurrence of heteroepitaxy of PVDF/PVDF-TrFE on HMB crystalline platelet. Both the concentration of poly(vinylidene fluoride) and the mixing ratios of these two constitutive polymers have been adopted as the influential factors for studying the competition between the epitaxial crystallization of PVDF and P(VDF-TrFE) on HMB crystalline. Furthermore, the involved epitaxial relationship is to be deciphered and studied as a potential factor capable of guiding the wide spread of piezoelectric crystalline form.

Keywords: epitaxy, crystallization, crystalline platelet, thin film and mixing ratio

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Authors: Diyono Harun

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Indonesia aims to reduce carbon emissions from energy generation by reaching 23% and 31% of the national energy supply from renewable energy sources (RES) in 2025 and 2030. The potential for RES in Indonesia is enormous, but not all province has the same potential for RES. Yogyakarta, one of the most travel-destinated provinces in Indonesia, has less potential than its neighbour, Central Java. Consequently, Yogyakarta must meet its electricity demand by importing electricity from Central Java if this province only wants to use electricity from RES. Thus, achieving the objective is balancing the electricity supply between an importer (Yogyakarta) and an exporter province (Central Java). This research aims to explore the RES potential and the current capacity of RES for electricity generation in both provinces. The results show that the present capacity of RES meets the annual domestic electricity demand in both provinces only with an extension of the RES potential. The renewable energy mixes in this research also can lower CO2 emissions compared to gas-fired power plants. This research eventually provides insights into exploring and using the domestic RES potentials between two areas with different RES capacities.

Keywords: energy mix, renewable energy sources, domestic electricity, electricity generation

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Authors: Pratima Kumari, Sukha Ranjan Samadder

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This research aims to contribute to the sustainable production of graphene materials by exploring the extraction of graphite from spent primary and secondary batteries. The increasing demand for graphene materials, a versatile and high-performance material, necessitates environmentally friendly methods for its synthesis. The process involves a well-planned methodology, beginning with the gathering and categorization of batteries, followed by the disassembly and careful removal of graphite from anode structures. The use of environmentally friendly solvents and mechanical techniques ensures an efficient and eco-friendly extraction of graphite. Advanced approaches such as the modified Hummers' method and chemical reduction process are utilized for the synthesis of graphene materials, with a focus on optimizing parameters. Various analytical techniques such as Fourier-transform infrared spectroscopy, X-ray diffraction, scanning electron microscopy, thermogravimetric analysis, and Raman spectroscopy were employed to validate the quality and structure of the produced graphene materials. The major findings of this study reveal the successful implementation of the methodology, leading to the production of high-quality graphene materials suitable for advanced material applications. Thorough characterization using various advanced techniques validates the structural integrity and purity of the graphene. The economic viability of the process is demonstrated through a comprehensive economic analysis, highlighting the potential for large-scale production. This research contributes to the field of sustainable production of graphene materials by offering a systematic methodology that efficiently transforms spent batteries into valuable graphene resources. Furthermore, the findings not only showcase the potential for upcycling electronic waste but also address the pressing need for environmentally conscious processes in advanced material synthesis.

Keywords: spent primary batteries, spent secondary batteries, graphite extraction, advanced material synthesis, circular economy approach

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Authors: Raheleh Hajilou

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In this study, we report the synthesis and characterization of YBa2Cu3O7-δ (YBCO) high-temperature superconductor prepared by solid-state method and doped with Sm in different weight percentages, 0, 0.01, 0.02 and 0.05 wt. The result of X-ray diffraction (XRD) analysis conforms to the formation of an orthorhombic phase of superconductivity in our samples. This is an important finding and indicates that the samples may exhibit superconductivity properties at certain conditions. Our results unequivocally point to a different structural order or disorder in SM/Y samples as compared to Sm based samples. We suggest that different site preferences of oxygen vacancies, predominantly created in CuO2 planes (CuO chains) of Y and Sm-based samples, might be responsible for the observed difference in the behavior. This contention is supported by a host of other considerations and experimental observations. The study investigated the effects of Sm doping on the YBCO system on various properties such as structural, critical temperature (Tc), scanning electron microscope (SEM), irresistibility line(IL), critical current density, jc, and flux line pinning force. It Seems the sample x=0.05 undergoes an insulator transition, which suppresses its superconducting transition temperature (Tc). Additionally, magnetization was measured as a function of temperature (M-T) and magnetic loops (M-H) at constant temperatures of 10. 20, 30, 40, 50 and 60K up to 10KG.

Keywords: high-Tc superconductors, Scanning electron microscopy, X-ray scattering, Irreversibility line

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Authors: Supriya, J. K. Basu, S. Sengupta

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Silver nanoparticles have caught a lot of attention because of its unique physical and chemical properties. Silver nanoparticles embedded in polyvinyl alcohol (PVA/Ag) free-standing film have been prepared by microwave irradiation in few minutes. PVA performed as a reducing agent, stabilizing agents as well as support for silver nanoparticles. UV-Vis spectrometry, scanning transmission electron (SEM) and transmission electron microscopy (TEM) techniques affirmed the reduction of silver ion to silver nanoparticles in the polymer matrix. Effect of irradiation time, the concentration of PVA and concentration of silver precursor on the synthesis of silver nanoparticle has been studied. Particles size of silver nanoparticles decreases with increase in irradiation time. Concentration of silver nanoparticles increases with increase in concentration of silver precursor. Good dispersion of silver nanoparticles in the film has been confirmed by TEM analysis. Particle size of silver nanoparticle has been found to be in the range of 2-10nm. Catalytic property of prepared silver nanoparticles as a heterogeneous catalyst has been studied in the reduction of p-Nitrophenol (a water pollutant) with >98% conversion. From the experimental results, it can be concluded that PVA encapsulated Ag nanoparticles film as a catalyst shows better efficiency and reusability in the reduction of p-Nitrophenol.

Keywords: biopolymer, microwave irradiation, silver nanoparticles, water pollutant

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Authors: G. Schuh, S. Woelk, D. Schraknepper, A. Such

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The systematic evaluation of manufacturing technologies with regard to the potential for product designing constitutes a major challenge. Until now, conventional evaluation methods primarily consider the costs of manufacturing technologies. Thus, the potential of manufacturing technologies for achieving additional product design features is not completely captured. To compensate this deficit, final evaluations of new technologies are mainly intuitive in practice. Therefore, an additional evaluation dimension is needed which takes the potential of manufacturing technologies for specific realizable product designs into account. In this paper, we present the approach of an evaluation method for selecting manufacturing technologies with regard to their potential for product designing. This research is done within the Fraunhofer innovation cluster »AdaM« (Adaptive Manufacturing) which targets the development of resource efficient and adaptive manufacturing technology processes for complex turbo machinery components.

Keywords: manufacturing, product design, production, technology assessment, technology management

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Authors: Leonnel Mhuka

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Background: The field of photonics has witnessed substantial growth, with an increasing demand for miniaturized and high-performance optical components. Microstructured optical waveguides have gained significant attention due to their ability to confine and manipulate light at the subwavelength scale. Conventional fabrication methods, however, face limitations in achieving intricate and customizable waveguide structures. Two-photon polymerization (TPP) emerges as a promising additive manufacturing technique, enabling the fabrication of complex 3D microstructures with submicron resolution. Objectives: This experiment aimed to utilize two-photon polymerization to fabricate microstructured optical waveguides with precise control over geometry and dimensions. The objective was to demonstrate the feasibility of TPP as an additive manufacturing method for producing functional waveguide devices with enhanced performance. Methods: A femtosecond laser system operating at a wavelength of 800 nm was employed for two-photon polymerization. A custom-designed CAD model of the microstructured waveguide was converted into G-code, which guided the laser focus through a photosensitive polymer material. The waveguide structures were fabricated using a layer-by-layer approach, with each layer formed by localized polymerization induced by non-linear absorption of the laser light. Characterization of the fabricated waveguides included optical microscopy, scanning electron microscopy, and optical transmission measurements. The optical properties, such as mode confinement and propagation losses, were evaluated to assess the performance of the additive manufactured waveguides. Conclusion: The experiment successfully demonstrated the additive manufacturing of microstructured optical waveguides using two-photon polymerization. Optical microscopy and scanning electron microscopy revealed the intricate 3D structures with submicron resolution. The measured optical transmission indicated efficient light propagation through the fabricated waveguides. The waveguides exhibited well-defined mode confinement and relatively low propagation losses, showcasing the potential of TPP-based additive manufacturing for photonics applications. The experiment highlighted the advantages of TPP in achieving high-resolution, customized, and functional microstructured optical waveguides. Conclusion: his experiment substantiates the viability of two-photon polymerization as an innovative additive manufacturing technique for producing complex microstructured optical waveguides. The successful fabrication and characterization of these waveguides open doors to further advancements in the field of photonics, enabling the development of high-performance integrated optical devices for various applications

Keywords: Additive Manufacturing, Microstructured Optical Waveguides, Two-Photon Polymerization, Photonics Applications

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Authors: Obsi Terfasa, Bhanupriya Das, Shiao-Shing Chen

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Converting coal fly ash (CFA) waste into ceramic membranes presents a promising alternative to traditional disposal methods, offering potential economic and environmental advantages that warrant further investigation. This research focuses on the creation of ceramic membranes exclusively from CFA using a uniaxial compaction technique. The membranes' properties were examined through various analytical methods: Scanning Electron Microscopy (SEM) revealed a porous and flawless membrane surface, X-Ray Diffraction (XRD) identified mullite and quartz crystalline structures, and Fourier-Transform Infrared Spectroscopy (FTIR) characterized the membrane's functional groups. Thermogravimetric analysis (TGA) determined the ideal sintering temperature to be 800°C. To evaluate its separation capabilities, the synthesized membrane was tested on wastewater from denim jeans production at 0.2 bar pressure. The results were impressive, with 97.42% removal of Chemical Oxygen Demand (COD), 95% color elimination, and a pure water flux of 4.5 Lm⁻²h⁻¹bar⁻¹. These findings suggest that CFA, a byproduct of thermal power plants, can be effectively repurposed to produce ultrafiltration membranes suitable for various industrial purification and separations.

Keywords: wastewater treatment, separator, coal fly ash, ceramic membrane, ultrafiltration

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Authors: Omaima G. Allam, O. A. Hakeim, K. Haggag, N. S. Elshemy

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In the midst of the two decades the use of microwave dielectric warming in the field of science has transformed into a powerful methodology to redesign compound procedures. The potential benefit of the application of these modern methods of treatment emphasize so as to reach to optimum treatment conditions and the best results, especially hydrophobicity, moisture content and increase dyeing processing while maintaining the physical and chemical properties of each textile. Moreover, polyester fibres are sometimes spun together with natural fibres to produce a cloth with blended properties. So that at the present task, the polyester/viscose mix fabrics (60 /40) were pretreated with 4 g/l of KOH for 2 min in microwave irradiation with a liquor ratio 1:25. Subsequently fabrics were inundated with different concentrations of sericin (10, 30, 50 g/l). Treated fabrics were coloured with the commercial dyes samples: Reactive Red 84(Dye 1). C. I. Acid Blue 203(Dye 2) and C.I. Reactive violet 5 (Dye 3). Colour value was specified as well as fastness properties. Likewise, the physical properties of untreated and treated fabrics such as moisture content %, tensile strength, elongation % and were evaluated. The untreated and treated fabrics are described by infrared spectroscopy (FTIR) and scanning electron microscopy.

Keywords: polyester viscose blends fabric, sericin, dyes, colour value

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Authors: Valentina A. Mikhailova, Serguei V. Feskov, Anatoly I. Ivanov

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In the last decade the nonequilibrium charge transfer have attracted considerable interest from the scientific community. Examples of such processes are the charge recombination in excited donor-acceptor complexes and the intramolecular electron transfer from the second excited electronic state. In these reactions the charge transfer proceeds predominantly in the nonequilibrium mode. In the excited donor-acceptor complexes the nuclear nonequilibrium is created by the pump pulse. The intramolecular electron transfer from the second excited electronic state is an example where the nuclear nonequilibrium is created by the forward electron transfer. The kinetics of these nonequilibrium reactions demonstrate a number of peculiar properties. Most important from them are: (i) the absence of the Marcus normal region in the free energy gap law for the charge recombination in excited donor-acceptor complexes, (ii) extremely low quantum yield of thermalized charge separated state in the ultrafast charge transfer from the second excited state, (iii) the nonexponential charge recombination dynamics in excited donor-acceptor complexes, (iv) the dependence of the charge transfer rate constant on the excitation pulse frequency. This report shows that most of these kinetic features can be well reproduced in the framework of stochastic point-transition multichannel model. The model involves an explicit description of the nonequilibrium excited state formation by the pump pulse and accounts for the reorganization of intramolecular high-frequency vibrational modes, for their relaxation as well as for the solvent relaxation. The model is able to quantitatively reproduce complex nonequilibrium charge transfer kinetics observed in modern experiments. The interpretation of the nonequilibrium effects from a unified point of view in the terms of the multichannel point transition stochastic model allows to see similarities and differences of electron transfer mechanism in various molecular donor-acceptor systems and formulates general regularities inherent in these phenomena. The nonequilibrium effects in photoinduced ultrafast charge transfer which have been studied for the last 10 years are analyzed. The methods of suppression of the ultrafast charge recombination, similarities and dissimilarities of electron transfer mechanism in different molecular donor-acceptor systems are discussed. The extremely low quantum yield of the thermalized charge separated state observed in the ultrafast charge transfer from the second excited state in the complex consisting of 1,2,4-trimethoxybenzene and tetracyanoethylene in acetonitrile solution directly demonstrates that its effectiveness can be close to unity. This experimental finding supports the idea that the nonequilibrium charge recombination in the excited donor-acceptor complexes can be also very effective so that the part of thermalized complexes is negligible. It is discussed the regularities inherent to the equilibrium and nonequilibrium reactions. Their fundamental differences are analyzed. Namely the opposite dependencies of the charge transfer rates on the dynamical properties of the solvent. The increase of the solvent viscosity results in decreasing the thermal rate and vice versa increasing the nonequilibrium rate. The dependencies of the rates on the solvent reorganization energy and the free energy gap also can considerably differ. This work was supported by the Russian Science Foundation (Grant No. 16-13-10122).

Keywords: Charge recombination, higher excited states, free energy gap law, nonequilibrium

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Authors: Vikas Chawla, Buta Singh Sidhu, Amita Rani, Amit Handa

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The main objective of the present work is microstructural and mechanical characterization of the conventional and nanostructured TiAlN and AlCrN coatings deposited on T-11 boiler steel. In case of conventional coatings, Al-Cr and Ti-Al metallic powders were deposited using plasma spray process followed by gas nitriding of the surface which was done in the lab with optimized parameters after conducting several trials on plasma-sprayed coated specimens. The physical vapor deposition process (PAPVD) was employed for depositing nanostructured TiAlN and AlCrN coatings. The field emission scanning electron microscopy (FE-SEM) with energy dispersive X-ray analysis (EDAX) attachment, X-ray diffraction (XRD) analysis, atomic force microscopy (AFM) analysis and the X-Ray mapping analysis techniques have been used to study surface and cross-sectional morphology of the coatings. The surface roughness and micro-hardness were also measured. A good adhesion of the conventional thick TiAlN and AlCrN coatings was found. The coatings under study are recommended for the applications to super-heater and re-heater tubes of the boilers based upon the outcomes of the research work.

Keywords: nanostructure, physical vapour deposition, oxides, thin films, electron microscopy

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Authors: Oktia Woro Kasmini Handayani, Sri Ratna Rahayu, Efa Nugroho, Bertakalswa Hermawati

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The double burden of nutrition problem must be faced by Indonesia as developing country. The implemented program did not improve the nutritional status, therefore need to consider to utilize local potential. The objective of this research was to find out the effectivity of magnification model of early detect through local potential utilization in urban region, Semarang, Central Java, Indonesia. The research used an experimental design with the quantitative-qualitative approach. The population was all toddlers under five within the research region, sample determination by purposive sampling, as many as 216 toddlers. Quantitative data analysis used effectively criteria by Sugiono. Qualitative data was analyzed using NVivo. The optimization of local potential in the effort of nutrition status improvement shows number of nutrition case found was increased 225% (very effective), number of cases treated was increased 175% (very effective), number of cases counselled was increased 200% (effective), and number of cases that have improvement increase 75% (effective). The local potential need to be utilized in the effort of nutrition program improvement one of it is through the community empowerment, particularly health care and health high education institution as partner.

Keywords: early detection, nutrition status, local potential, health cadre

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Authors: A. Srion, W. Thepsuwan, N. Monmaturapoj

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Two Lithium disilicate (LD) glass ceramics based on SiO2-Li2O-K2O-Al2O3 system were prepared through glass melting method and then fabricated into dental crowns via hot pressing at 850˚C and 900˚C in order to study the effect of the pressing temperatures on theirs phase formation and microstructure. The factor such as heat treatment temperature (as-cast glass, 600˚C and 700˚C) of the glass ceramics used to press was also investigated the effect of an initial microstructure before pressing. X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to determine phase formation and microstructure of the samples, respectively. X-ray diffraction result shows that the main crystalline structure was Li2Si2O5 by having Li3PO4, Li0.6Al0.6Si2O6, Li2SiO3, Ca5 (PO4)3F, SiO2 as minor phases. Glass compositions with different heat treatment temperatures exhibited a difference phase formation but have less effect during pressing. Scanning electron microscopy analysis showed microstructure of lath-like of Li2Si2O5 in all glasses. With increasing the initial heat treatment temperature, the longer the lath-like crystals of lithium disilicate were increased especially when using glass heat treatment at 700˚C followed by pressing at 900˚C. This could be suggested that LD1 heat treatment at 700˚C which pressing at 900˚C presented the best formation by hot pressing and compiled microstructure.

Keywords: lithium disilicate, hot pressing, dental crown, microstructure

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Authors: Neda Sinaei, Davood Zare, Mehrdad Azin

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Polyhydroxyalkanoates (PHAs) are biocompatible and biodegradable polymers produced by a wide range of bacterial strains. These biopolymers are significantly studied for drug delivery and tissue engineering applications because of their fascinating physicochemical properties. Polyhydroxybutyrate (PHB) scaffold that has been extracted from a novel bacteria using oil wastewater was selected to study. Some physical parameters affecting scaffold properties such as PHB concentration, solvent evaporation speed, and ultrasonic time were investigated. Scanning electron microscopy was used to evaluate the porosity. Afterward, the biocompatibility of PHB scaffold was assessed. Initial results showed the highly porous PHB scaffold structure with a variety of pore sizes. Subsequent results indicated that more unique pore sizes can be obtained by optimizing physical factors. It would be noticed that the morphology of the pore structure was accordingly affected by ultrasonic time. Hence, In vitro cell viability tests on the PHB scaffold using human foreskin fibroblasts revealed strong cell attachment and proliferation supports. Therefore, it can be concluded that the cost-effective PHB scaffold has the potential using as a biomaterial cell adhesion substrate in therapeutic applications.

Keywords: Polyhydroxybutyrate, biocompatible, scaffold, porous, tissue engineering

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Authors: Jiahui Song

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There have been decades of research into the action potential block in nerves. To our best knowledge electrical voltages can reversibly block the conduction of action potentials across whole animal nerves. Blocking biological electrical signaling pathways can have a variety of applications in muscular and sensory incapacitation and clinical research, including urethral pressure reduction and relieving chronic pain relief from a peripheral nerve injury. The cessation ability has been used in muscle activation and fatigue reduction. Ultrashort, high-intensity electric pulses modulate the membrane conductivity to block nerve conduction through the electroporation process. Nanopore formation on the membrane surface would increase the local membrane conductivity and effectively "short-out" the trans-membrane potential of a nerve that inhibits action potential propagation. This block would be similar in concept to stopping the propagation of an air-pressure wave down a "leaky" pipe. This research focuses on a distributed electrical model with an additional time-dependent membrane conductance to calculate the poration induced by the ultrashort, high-intensity electric pulses. The changes in membrane conductivity are used to predict changes in action potential transmission. A "strength-duration (SD)" curve is generated for action potential blockage and would be used as a design guide for benchmarking safety thresholds or setting the pulse voltage and/or durations necessary for neuro-muscular incapacitation.

Keywords: action potential, ultrashort, high-intensity, nerve, strength-duration

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Authors: Sudkate Chaiyo, Weena Siangproh, Orawon Chailapakul, Kurt Kalcher

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In the present work, a simple and sensitive non-enzymatic electrochemical detection of glucose in disposable paper-based sensor was developed at ionic liquid/graphene/cobalt phthalocyanine composite (IL/G/CoPc) modified electrode. The morphology of the fabricated composite was characterized and confirmed by scanning electron microscopy and UV-Vis spectroscopy. The UV-Vis spectroscopy results confirmed that the G/CoPc composite formed via the strong π–π interaction between CoPc and G. Amperometric i-t technique was used for the determination of glucose. The response of glucose was linear over the concentration ranging from 10 µM to 1.5 mM. The response time of the sensor was found as 30 s with a limit of detection of 0.64 µM (S/N=3). The fabricated sensor also exhibited its good selectivity in the presence of common interfering species. In addition, the fabricated sensor exhibited its special advantages such as low working potential, good sensitivity along with good repeatability and reproducibility for the determination of glucose.

Keywords: glucose, paper-based sensor, ionic liquid/graphene/cobalt phthalocyanine composite, electrochemical detection

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

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

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

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Authors: Gopal Ji, Priyanka Dwivedi, Shanthi Sundaram, Rajiv Prakash

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Inhibition effect of aqueous Argemone Mexicana root extract (AMRE) on mild steel corrosion in 1 M HCl has been studied by weight loss, Tafel polarization curves, electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM) and atomic force microscopy (AFM) techniques. Results indicate that inhibition ability of AMRE increases with the increasing amount of the extract. A maximum corrosion inhibition of 94% is acknowledged at the extract concentration of 400 mg L-1. Polarization curves and impedance spectra reveal that both cathodic and anodic reactions are suppressed due to passive layer formation at metal-acid interface. It is also confirmed by SEM micro graphs and FTIR studies. Furthermore, the effects of acid concentration (1-5 M), immersion time (120 hours) and temperature (30-60˚C) on inhibition potential of AMRE have been investigated by weight loss method and electrochemical techniques. Adsorption mechanism is also proposed on the basis of weight loss results, which shows good agreement with Langmuir isotherm.

Keywords: mild steel, polarization, SEM, acid corrosion, EIS, green inhibition

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Authors: Van Tran Thi Thuy, Cheol Won Lim, Dukjoon Kim

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A series of biodegradable copolymers based on polyaspartamide (PASPAM) were synthesized by grafting hydrophilic O-(2-aminoethyl)-O'-methylpoly(ethylene glycol) (MPEG), hydrophobic cholic acid (CA), and pH-sensitive hydrazine (Hyd) segments on a PASPAM backbone. The hydrazine group was effectively cleaved to release doxorubicin (DOX) conjugated on PASPAM in an acidic environment. The chemical structure of the polymer and the degree of substitution of each graft segment were analyzed using FT-IR and 1H-NMR spectroscopy. The size of the MPEG/Hyd/CA-g-PASPAM copolymer self-aggregates was examined by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the self - aggregates increased from 125 to 200 nm at pH 7.4, as the degree of substitution of CA increased from 10 to 20 %. The release kinetics of DOX was strongly affected by the pH of the releasing medium. While less than 30% of the DOX-loaded was released in about 30 h at pH 7.4, more than 60% was released at pH 5.0 within the same time. The viability tests of human breast cancer cells (MCF-7) and human embryonic kidney cells (293T) show the potential application of MPEG/Hyd/CA-g-PASPAM copolymer self-aggregates in the controlled intracellular delivery for cancer treatments.

Keywords: pH-sensitive, drug delivery, polyaspartamide, self-assembly, nano-aggregates

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Authors: H. Krarcha

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

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

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Authors: Elmira Solati, Atousa Mehrani, Davoud Dorranian

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Generation of ZnO-Au nanocomposite under laser irradiation of a mixture of the ZnO and Au colloidal suspensions are experimentally investigated. In this work, firstly ZnO and Au nanoparticles are prepared by pulsed laser ablation of the corresponding metals in water using the 1064 nm wavelength of Nd:YAG laser. In a second step, the produced ZnO and Au colloidal suspensions were mixed in different volumetric ratio and irradiated using the second harmonic of a Nd:YAG laser operating at 532 nm wavelength. The changes in the size of the nanostructure and optical properties of the ZnO-Au nanocomposite are studied as a function of the volumetric ratio of ZnO and Au colloidal suspensions. The crystalline structure of the ZnO-Au nanocomposites was analyzed by X-ray diffraction (XRD). The optical properties of the samples were examined at room temperature by a UV-Vis-NIR absorption spectrophotometer. Transmission electron microscopy (TEM) was done by placing a drop of the concentrated suspension on a carbon-coated copper grid. To further confirm the morphology of ZnO-Au nanocomposites, we performed Scanning electron microscopy (SEM) analysis. Room temperature photoluminescence (PL) of the ZnO-Au nanocomposites was measured to characterize the luminescence properties of the ZnO-Au nanocomposites. The ZnO-Au nanocomposites were characterized by Fourier transform infrared (FTIR) spectroscopy. The X-ray diffraction pattern shows that the ZnO-Au nanocomposites had the polycrystalline structure of Au. The behavior observed by images of transmission electron microscope reveals that soldering of Au and ZnO nanoparticles include their adhesion. The plasmon peak in ZnO-Au nanocomposites was red-shifted and broadened in comparison with pure Au nanoparticles. By using the Tauc’s equation, the band gap energy for ZnO-Au nanocomposites is calculated to be 3.15–3.27 eV. In this work, the formation of ZnO-Au nanocomposites shifts the FTIR peak of metal oxide bands to higher wavenumbers. PL spectra of the ZnO-Au nanocomposites show that several weak peaks in the ultraviolet region and several relatively strong peaks in the visible region. SEM image indicates that the morphology of ZnO-Au nanocomposites produced in water was spherical. The TEM images of ZnO-Au nanocomposites demonstrate that with increasing the volumetric ratio of Au colloidal suspension the adhesion increased. According to the size distribution graphs of ZnO-Au nanocomposites with increasing the volumetric ratio of Au colloidal suspension the amount of ZnO-Au nanocomposites with the smaller size is further.

Keywords: Au nanoparticles, pulsed laser ablation, ZnO-Au nanocomposites, ZnO nanoparticles

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Authors: Špela Hajduk, Sean P. Berglund, Matejka Podlogar, Goran Dražić, Fatwa F. Abdi, Zorica C. Orel, Menny Shalom

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Graphitic carbon nitride materials (g-CN) have emerged as an attractive photocatalyst and electrocatalyst for photo and electrochemical water splitting reaction, due to their environmental benignity nature and suitable band gap. Many approaches were introduced to enhance the photoactivity and electronic properties of g-CN and resulted in significant changes in the electronic and catalytic properties. Here we demonstrate the synthesis of thin and homogenous g-CN layer on highly ordered ZnO nanowire (NW) substrate by growing a seeding layer of small supramolecular assemblies on the nanowires. The new synthetic approach leads to the formation of thin g-CN layer (~3 nm) without blocking all structure. Two different deposition methods of carbon nitride were investigated and will be presented. The amount of loaded carbon nitride significantly influences the PEC activity of hybrid material and all the ZnO/g-CNx electrodes show great improvement in photoactivity. The chemical structure, morphology and optical properties of the deposited g-CN were fully characterized by various techniques as X-ray powder spectroscopy (XRD), scanning electron microscopy (SEM), focused ion beam scanning electron microscopy (FIB-SEM), high-resolution scanning microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS).

Keywords: carbon nitride, photoanode, solar water splitting, zinc oxide

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Authors: Ruchika Goyal, Ashwani Kumar, Sandeep Jain

Abstract:

The experimental data for anticancer potential of curcumin nanoparticles was calculated by means of eclectic data. The optimal descriptors were examined using Monte Carlo method based CORAL SEA software. The statistical quality of the model is following: n = 14, R² = 0.6809, Q² = 0.5943, s = 0.175, MAE = 0.114, F = 26 (sub-training set), n =5, R²= 0.9529, Q² = 0.7982, s = 0.086, MAE = 0.068, F = 61, Av Rm² = 0.7601, ∆R²m = 0.0840, k = 0.9856 and kk = 1.0146 (test set) and n = 5, R² = 0.6075 (validation set). This data can be used to build predictive QSAR models for anticancer activity.

Keywords: anticancer potential, curcumin, model, nanoparticles, optimal descriptors, QSAR

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Authors: M.F. Elkady, Sahar Zaki, Desouky Abd-El-Haleem

Abstract:

Silver nanoparticles (AgNPs) are already widely prepared using different technologies. However, there are limited data on the effects of hydrogen ion concentration on nano-silver production. In this investigation, the impact of the pH reaction medium toward the particle size, agglomeration and the yield of the produced bio-synthesized silver were established. Quasi-spherical silver nanoparticles were synthesized through the biosynthesis green production process using the Egyptian E. coli bacterial strain 23N at different pH values. The formation of AgNPs has been confirmed with ultraviolet–visible spectra through identification of their characteristic peak at 410 nm. The quantitative production yield and the orientation planes of the produced nano-silver were examined using X-ray spectroscopy (EDS) and X-ray diffraction (XRD). Quantitative analyses indicated that the silver production yield was promoted at elevated pH regarded to increase the reduction rate of silver precursor through both chemical and biological processes. As a result, number of the nucleus and thus the size of the silver nanoparticles were tunable through changing pH of the reaction system. Accordingly, the morphological structure and size of the produced silver and its aggregates were determined using scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images. It was considered that the increment in pH value of the reaction media progress the aggregation of silver clusters. However, the presence of stain 23N biomass decreases the possibility of silver aggregation at the pH 7.

Keywords: silver nanoparticles, biosynthesis, reaction media pH, nano-silver characterization

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Authors: N. S. Vassilieva-Vashakmadze, R. A. Gakhokidze, I. M. Khachatryan

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In the first part of the paper it is shown that both the depolarization of the cytoplasmic membrane of rods observed in invertebrates and hyperpolarization characteristic of vertebrates on the light may activate the functioning of ion (Na+) channels of cytoplasmic membrane of rods and thus provide the emergence of nerve impulse and its transfer to the neighboring neuron etc. In the second part, using the quantum mechanical program for modeling of the molecular processes, we got a clear picture demonstrating the effect of charged phosphate groups on the protein components of α-helical subunits of the visual rhodopsin receptor. The analysis shows that the phosphorylation of terminal amino acid of seventh α-helical subunits of the visual rhodopsin causes a redistribution of electron density on the atoms, i.e. polarization of subunits, also the changing the configuration of the nuclear subsystem, which corresponds to the deformation process in the molecule. Based on the use of models it can be concluded that this system has an internal relationship between polarization and deformation processes that indicates on the allosteric effect. The allosteric effect is based on quantum-mechanical principle of the self-consistency of the molecules.

Keywords: membrane potential, ion channels, visual rhodopsin, allosteric effect

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Authors: Ahmad Umar, Ahmed A. Ibrahim, Mohsen A. Alhamami

Abstract:

This study introduces a facile synthesis method for synthesizing reduced graphene oxide (rGO) nanosheets with surface decoration of polyaniline (PANI). The resultant rGO@PANI nanocomposite (NC) exhibit substantial potential as advanced electrode materials for high-performance supercapacitors. The strategic integration of PANI onto the rGO surface serves dual purposes, effectively mitigating the agglomeration of rGO films and augmenting their utility in supercapacitor applications. The PANI coating manifests a highly porous and nanosized morphology, fostering increased surface area and optimized mass transport by reducing diffusion kinetics. The nanosized structure of PANI contributes to the maximization of active sites, thereby bolstering the efficacy of the nanocomposites for diverse applications. The inherent conductive nature of the rGO surface significantly expedites electron transport, thereby amplifying the overall electrochemical performance of the nanocomposites. To systematically evaluate the influence of PANI concentration on the electrode performance, varying concentrations of PANI were incorporated. Notably, an elevated PANI concentration was found to enhance the response owing to the unique morphology of PANI. Remarkably, the 5% rGO@PANI NC emerged as the most promising candidate, demonstrating exceptional response characteristics with a specific capacitance of 314.2 F/g at a current density of 1 A/g. Furthermore, this catalyst exhibits outstanding long-term stability, retaining approximately 92% of its capacitance even after enduring 4000 cycles. This research underscores the significance of the synergistic integration of rGO and PANI in the design of high-performance supercapacitors. The elucidation of the underlying mechanisms governing the improved electrochemical properties contributes to the fundamental understanding of nanocomposite behavior, thereby paving the way for the rational design of next-generation energy storage materials.

Keywords: reduced graphene oxide, polyaniline, nanocomposites, supercapacitors, energy storage

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Authors: Hamsasew Hankebo Lemago, Dóra Hessz, Tamás Igricz, Zoltán Erdélyi, , Imre Miklós Szilágyi

Abstract:

Metal oxide inverse opals are a promising class of photocatalysts with a unique hierarchical structure. Atomic layer deposition (ALD) is a versatile technique for the synthesis of high-precision metal oxide thin films, including inverse opals. In this study, we report the synthesis of TiO₂, ZnO, and Al₂O₃ inverse opal and their composites photocatalysts using thermal or plasma-enhanced ALD. The synthesized photocatalysts were characterized using a variety of techniques, including scanning electron microscopy (SEM)-energy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Raman spectroscopy, photoluminescence (PL), ellipsometry, and UV-visible spectroscopy. The results showed that the ALD-synthesized metal oxide inverse opals had a highly ordered structure and a tunable pore size. The PL spectroscopy results showed low recombination rates of photogenerated electron-hole pairs, while the ellipsometry and UV-visible spectroscopy results showed tunable optical properties and band gap energies. The photocatalytic activity of the samples was evaluated by the degradation of methylene blue under visible light irradiation. The results showed that the ALD-synthesized metal oxide inverse opals exhibited high photocatalytic activity, even under visible light irradiation. The composites photocatalysts showed even higher activity than the individual metal oxide inverse opals. The enhanced photocatalytic activity of the composites can be attributed to the synergistic effect between the different metal oxides. For example, Al₂O₃ can act as a charge carrier scavenger, which can reduce the recombination of photogenerated electron-hole pairs. The ALD-synthesized metal oxide inverse opals and their composites are promising photocatalysts for a variety of applications, such as wastewater treatment, air purification, and energy production. The ALD-synthesized metal oxide inverse opals and their composites are promising photocatalysts for a variety of applications, such as wastewater treatment, air purification, and energy production.

Keywords: ALD, metal oxide inverse opals, photocatalysis, composites

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Authors: Aminreza Noghrehabadi, Mohammad Behbahani, Ali Pourabbasi

Abstract:

In this experimental work, unlike conventional methods that mix two nanoparticles together, silver nanoparticles have been synthesized on the surface of graphene. In this research, the effect of adding modified graphene nanocomposite-silver nanoparticles to the base fluid (distilled water) was studied. Different transmission electron microscopy (TEM) and field emission scanning electron microscope (FESEM) techniques have been used to examine the surfaces and atomic structure of nanoparticles. An ultrasonic device has been used to disperse the nanocomposite in distilled water. Also, the thermal conductivity coefficient was measured by the transient hot wire method using the KD2-pro device. In addition, the thermal conductivity coefficient was measured in the temperature range of 30°C to 50°C, concentration of 10 ppm to 1000 ppm, and ultrasonic time of 2 minutes to 15 minutes. The results showed that with the increase of all three parameters of temperature, concentration and ultrasonic time, the percentage of increase in thermal conductivity will go up until reaching the optimal point, and after passing the optimal point, the percentage of increase in thermal conductivity will have a downward trend. To calculate the thermal conductivity of this nanofluid, a very accurate experimental equation has been obtained using Design Expert software.

Keywords: thermal conductivity, nanofluids, enhancement, silver nano particle, optimal point

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Authors: T. Aldeeb, M. Abduelmula

Abstract:

This study examines the fatigue life of S275 mild steel at room temperature. Mechanical components can fail under cyclic loading during period of time, known as the fatigue phenomenon. In order to prevent fatigue induced failures, material behavior should be investigated to determine the endurance limit of the material for safe design and infinite life, thus leading to reducing the economic cost and loss in human lives. The fatigue behavior of S275 mild steel was studied and investigated. Specimens were prepared in accordance with ASTM E3-11, and fatigue tests of the specimen were conducted in accordance with ASTM E466-07 on a smooth plate, with a continuous radius between ends (hourglass-shaped plate). The method of fatigue testing was applied with constant load amplitude and constant frequency of 4 Hz with load ratio (Fully Reversal R= -1). Surface fractures of specimens were investigated using Scanning Electron Microscope (SEM). The experimental results were compared with the results of a Finite Element Analysis (FEA), using simulation software. The experiment results indicated that the endurance fatigue limit of S275 mild steel was 195.47 MPa.

Keywords: fatigue strength, fatigue life, finite element analysis(FEA), S275 mild steel, scanning electron microscope (SEM)

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