Search results for: oxygen evolution reaction

Authors: Julius K. Gane, Mohamad N. Nahil, Paul T. Williams

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In today’s world of rapid population growth and a changing climate, one way to mitigate various negative effects is via renewable energy solutions. Energy and power as basic requirements in almost all human endeavours are also the banes of the changing climate and the impacts thereof. Thus it is crucial to develop innovative and environmentally friendly energy options to ameliorate various negative repercussions. Upgrading of fast pyrolysis bio-oil via hydro-treatment offers such opportunities, as quality renewable liquid transportation fuels can be produced. The process, however, is typically accompanied by bio-char formation as a by-product. The goal of this work was to study the yield and some properties of bio-chars formed from a hydrotreatment process, with an overall aim to promote the valuable utilization of wastes or by-products from renewable energy technologies. It is assumed that bio-chars that have comparable energy contents with coals will be more desirable as solid energy materials due to renewability and environmental friendliness. Therefore, the analytical work in this study focused mainly on determining the higher heating value (HHV) of the chars. The method involved the reaction of bio-oil in an autoclave supplied by the Parr Instrument Company, IL, USA. Two main parameters (different temperatures and resident times) were investigated. The chars were characterized using a Thermo EA2000 CHNS analyser, then oxygen contents and HHVs computed based on the literature. From the results, these bio-chars can readily serve as feedstocks for the production of renewable solid fuels. Their HHVs ranged between 29.26-39.18 MJ/kg, affected by different temperatures and retention times. There was an inverse relationship between the oxygen content and the HHVs of the chars. It can, therefore, be concluded that it is possible to optimize the process efficiency of the hydrotreatment process used through the production of renewable energy materials from the 'waste’ char by-products. Future work should consider developing a suitable balance between the primary objective of bio-oil upgrading processes (which is to improve the quality of the liquid fuels) and the conversion of its solid wastes into value-added products such as smokeless briquettes.

Keywords: bio-char, renewable solid biofuels, valorisation, waste-to-energy

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Authors: Bhaskar Chakravorti, Christopher Tunnard, Ravi Shankar Chaturvedi

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This report introduces the Digital Evolution Index (DEI) as a way to gauge the transformation of economies in the advanced and developing world from traditional brick-and-mortar to digitally enabled. The DEI measures the digital trajectories of 50 countries to provide actionable, data-informed insights for businesses, investors and policymakers. Created by The Fletcher School, in collaboration with MasterCard Worldwide and DataCash, the DEI analyzes the key underlying drivers and barriers that govern a country’s evolution into a digital economy: Demand, Supply, Institutional Environment and Innovation. A longitudinal analysis of these four drivers during the years 2008 to 2013 reveals both the current state of a country’s digital economy, as well as changes over time. Combining these two measures allows us to assign each country to one of four Trajectory Zones: • Stand Out countries have shown high levels of digital development in the past and continue to remain on an upward trajectory. • Stall Out countries have achieved a high level of evolution in the past but are losing momentum and risk falling behind. • Break Out countries have the potential to develop strong digital economies. Though their overall score is still low, they are moving upward and are poised to become Stand Out countries in the future. • Watch Out countries face significant opportunities and challenges, with low scores on both current level and upward motion of their DEI. Some may be able to overcome limitations with clever innovations and stopgap measures, while others seem to be stuck.

Keywords: e-commerce, digital evolution, digital commerce ecosystems, e-consumer

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Authors: Mohamed E. Khalifa, Adil A. Gobouri

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Potential synthesis of a series of 3-amino-4-arylazothiophene derivatives from reaction of 2-cyano-2-phenylthiocarbamoyl acetamide and the appropriate α-halogenated reagents, followed by coupling with different aryl diazonium salts (Japp-Klingemann reaction), and another series of 5-arylazo-thiazol-2-ylcarbamoyl-thiophene derivatives from base-catalyzed intramolecular condensation of 5-arylazo-2-(N-chloroacetyl)amino-thiazole with selected B-keto compounds (Thorpe-Ziegler reaction) was performed. The biological activity of the two series was studied in vitro. Their versatility for pharmaceutical purposes was reported, where they displayed remarkable activities against selected pathogenic microorganisms; Bacillus subtilize, Staphylococcus aureus (Gram positive bacteria), Escherichia coli, Pseudomonas aeruginosa (Gram negative bacteria) and Aspergillus flavus, Candida albicans (fungi) with various degrees related to their chemical structures.

Keywords: thiophene, 2-aminothiazole, compounds, antioxidant, antitumor, antimicrobial

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Authors: Noor Hayati Binti Ismail, Mastor Bin Surat, Raja Nafida Binti Raja Shahminan, Shahrul Kamil Bin Yunus

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This study is to look the changes, development and evolution taking place in the Minangkabau house. Minangkabau traditional house is a part of the assets of Indonesia's culture and history. In addition to custom house, traditional Minangkabau building also serves as a place to live within the context of human habitats but has slowly through the changes. Luhak Nan Tigo of Luhak Tanah Datar, Agam And Luhak 50 Kota are holding the Minangkabau. ‘Induk’ house is the sole home, Main house or an older home for a gathering place doing activities together. The 'Genius Loci' refers to the unique aspects of the history, the value of a place, culturally and socially. Main house has the aspect of Minangkabau is a house occupied by custom rules that practice matrilineal kinship system and tendency to move out from the community. The study involves several villages and traditional houses at Padang, Bukit Tinggi, Kampar Kiri in Indonesia and Rembau, kuala Pilah, tampin in Negeri Sembilan has been selected to serve as a research field. These factors were the occurrence of evolution Minangkabau house from the ‘induk’, kampar and Negeri Sembilan. In this regard, the identity and uniqueness of the house increasingly difficult to sustain as well as lack of clarity can be understood by the people of the present generation.

Keywords: evolution, Genius loci, ‘Induk’ house, matrilineal kinship

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Authors: G. Ravi Kiran, G. Radhakrishnamacharya

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In this paper, the dispersion of a solute in the peristaltic flow of a Jeffrey fluid in the presence of both homogeneous and heterogeneous chemical reactions has been discussed. The average effective dispersion coefficient has been found using Taylor's limiting condition under long wavelength approximation. It is observed that the average dispersion coefficient increases with amplitude ratio which implies that dispersion is more in the presence of peristalsis. The average effective dispersion coefficient increases with Jeffrey parameter in the cases of both homogeneous and combined homogeneous and heterogeneous chemical reactions. Further, dispersion decreases with a phase difference, homogeneous reaction rate parameters, and heterogeneous reaction rate parameter.

Keywords: peristalsis, dispersion, chemical reaction, Jeffrey fluid, asymmetric channel

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Authors: Lin-Lin Liu, Song-Qi Hu, Yin Wang

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Paraffin-based fuels are regarded to be a promising fuel of hybrid rocked motor because of the high regression rate, low price, and environmental friendliness. Graphene Oxide (GO) is an attractive energetic material which is expected to be widely used in propellants, explosives, and some high energy fuels. Paraffin-based fuels with paraffin and GO as raw materials were prepared, and the oxidation process of the samples was investigated by thermogravimetric analysis differential scanning calorimetry (TG/DSC) under oxygen (O₂) and nitrous oxide (N₂O) atmospheres. The oxidation reaction kinetics of the fuels was estimated through the non-isothermal measurements and model-free isoconversional methods based on the experimental results of TGA. The results show that paraffin-based fuels are easier oxidized under O₂ rather than N₂O with atmospheres due to the lower activation energy; GO plays a catalytic role for the oxidation of paraffin-based fuels under the both atmospheres, and the activation energy of the oxidation process decreases with the increase of GO; catalytic effect of GO on the oxidation of paraffin-based fuels are more obvious under O₂ atmospheres than under N₂O atmospheres.

Keywords: graphene oxide, paraffin-based fuels, oxidation, activation energy, TGA

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Authors: Pawan Kumar Sharma, J. Stephan Sampath Kumar, D. Manikandavelu, V. Senthil Kumar

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The total amount of productivity in the system is the gross primary productivity. The present study was carried out to understand the relationship between productivity in the cages and water depth. The experiment was conducted in the fish cages installed in the pond at the Directorate of Sustainable Aquaculture, Thanjavur, Tamil Nadu Dr. J. Jayalalithaa Fisheries University, Tamil Nadu (10° 47' 13.1964'' N; 79° 8' 16.1700''E). Primary productivity was estimated by light and dark bottle method. The measurement of primary productivity was done at different depths viz., 20 cm, 40 cm, and 60 cm. Six Biological Oxygen Demand bottles of 300 ml capacity were collected and tagged. The productivity was obtained in mg O2/l/hr. The maximum dissolved oxygen level at 20 cm depth was observed 5.62 ± 0.22 mg/l/hr in the light bottle in pond water while the minimum dissolved oxygen level at 20 cm depth in a cage was observed 3.62 ± 0.18 mg/l/hr in dark bottle. In the same way, the maximum and minimum value of dissolved oxygen was observed at 40, and 60 cm depth and results were compared. A slight change in pH was observed in the cage and pond. The maximum gross primary productivity observed was 1.97 mg/l/hr in pond at 20 cm depth while minimum gross primary productivity observed was 0.82±0.16 mg/l/hr in a cage at 60 cm depth. The community respiration was also variable with the depth in both cage and pond. Maximum community respiration was found 1.50±0.19 mg/l/hr in pond at 20 cm depth. A strong positive linear relationship was observed between primary productivity and fish yields in ponds. The pond primary productivity can contribute substantially to the nutrition of farm-raised aquaculture species, including shrimp. The growth of phytoplankton’s is dependent on the sun light, availability of primary nutrients (N, P, and K) in the water body and transparency, so to increase the primary productivity fertilization through organic manure may be done that will clean to the pond environment also.

Keywords: cage aquaculture, water depth, net primary productivity, gross primary productivity, community respiration

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Authors: Yalçın Kılıç, İbrahim Kani

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In recent years, interest in the synthesis of coordination compounds has greatly increased due to various application areas (such as catalysis, gas storage, luminescence). Dicarboxylic acids are often used in the synthesis of metal complexes. Bis-thiosalicylate derivative ligands contribute to the synthesis of structures of crystal engineering interest, as they can have both rigid and flexible properties. In addition, these ligands have great potential in terms of catalytic applications with the sulfur and oxygen donor atoms in their structures. In this study, we synthesized a Cu(II) complex [Cu(tsaxyl)(phen)2]•CH3OH (where tsaxyl = 2,2'-(1,2-phylenebis(methylene))bis(sulfanedyl)dibenzoate, phen = 1,10-phenantroline) and characterized through X-ray crystallography. The catalytic activities of Cu(II) complex on oxidation of ethylbenzene, cyclohexane, diphenylmethane, p-xylene were performed in acetonitrile with t-BuOOH as the source of oxygen.

Keywords: complex, crystallography, catalysis, oxidation

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Authors: Maedeh Shojaeizadeh, Amirreza Yeganegi

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Nowadays many people lose their lives due to cardiovascular diseases. Inappropriate food habits and lack of exercise expedite deposit process of fatty substances on inner surface of blood arteries. This abnormal lump disturbs uniform blood flow and reduces oxygen delivery to active organs. This work presents a numerical simulation of Non-Newtonian blood flow in a stenosis vessel. The vessel is considered as two dimensional channel and plaque area is modelled as a homogenous porous medium. To simulate blood flow reaction around stenosis region, we use C++ code and solve coupled Cauchy, Darcy, governing continuity and energy equations. The analyses results show that viscosity power (n) plays an important role in flow separation and the size of the eddy at the downstream edge of the plaque. It is also observed that with increasing (n) value, temperature discontinuity and likelihood of vessel rupture declined.

Keywords: blood flow, computational fluid dynamic, porosity, power law fluid

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Authors: Rajashekar Badam, Vedarajan Raman, Noriyoshi Matsumi

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Efficiency of energy converting and storage systems like fuel cells and Li-Air battery principally depended on oxygen reduction reaction (ORR) which occurs at cathode. As the kinetics of the ORR is very slow, it becomes the rate determining step. Exploring carbon substrates for enhancing the dispersion and activity of the metal catalyst and commercially viable simple preparation method is a very crucial area of research in the field of energy materials. Hence, many researchers made large number of carbon-based ORR materials today. But, there are hardly few studies on the effect of interaction between Pt-carbon and carbon-electrolyte on activity. In this work, we have prepared functionalized carbon-based Pt catalyst (Pt-FAB) with enhanced interfacial properties that lead to efficient ORR catalysis. The present work deals with a single-pot method to exfoliate and functionalized acetylene black with enhanced interaction with Pt as well as electrolyte. Acetylene black was functionalized and exfoliated using a facile single pot acid treatment method. The resulted FAB was further decorated with Pt-nano particles (Pt-np). The TEM images of Pt-FAB with uniformly decorated Pt-np of ~3 nm. Further, XPS studies of Pt 4f peak revealed that Pt0 peak was shifted by 0.4 eV in Pt-FAB compared to binding energy of typical Pt⁰ found in Pt/C. The shift can be ascribed to the modulation of electronic state and strong electronic interaction of Pt with carbon. Modulated electronic structure of Pt and strong electronic interaction of Pt with FAB enhances the catalytic activity and durability respectively. To understand the electrode electrolyte interface, electrochemical impedance spectroscopy was carried out. These measurements revealed that the charge transfer resistance of electrode to electrolyte for Pt-FAB is 10 times smaller than that of conventional Pt/C. The interaction with electrolyte helps reduce the interface boundaries, which in turn affects the overall catalytic performance of the electrode. Cyclic voltammetric measurements in 0.1M HClO₄ aq. at a potential scan rate of 50 mVs-1 was employed to evaluate electrochemical surface area (ECSA) of Pt. ECSA of Pt-FAB was found to be as high as 67.2 m²g⁻¹. The three-electrode system showed very high ORR catalytic activity. Mass activity at 0.9 V vs. RHE showed 460 A/g which is much higher than the DOE target values for the year 2020. Further, it showed enhanced performance by showing 723 mW/cm² of highest power density and 1006 mA/cm² of current density at 0.6 V in fuel cell single cell type configuration and 1030 mAhg⁻¹ of rechargeable capacity in Li air battery application. The higher catalytic activity can be ascribed to the improved interaction of FAB with Pt and electrolyte. The aforementioned results evince that Pt-FAB will be a promising cathode material for efficient ORR with significant cyclability for its application in fuel cells and Li-Air batteries. In conclusion, a disordered material was prepared from AB and was systematically characterized. The extremely high ORR activity and ease of preparation make it competent for replacing commercially available ORR materials.

Keywords: functionalized acetylene black, oxygen reduction reaction, fuel cells, Functionalized battery

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Authors: Samira Gharehkhani, Seyed Farid Seyed Shirazi, Abdolreza Gharehkhani, Hooman Yarmand, Ahmad Badarudin, Rushdan Ibrahim, Salim Newaz Kazi

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Nanocrystalline cellulose (NCC) were prepared by acid hydrolysis and ultrasound treatment of bleached Acacia mangium fibers. The obtained rod-shaped nanocrystals showed a uniform size. The results showed that NCC with high crystallinity can be obtained using 64 wt% sulfuric acid. The effect of synthesis condition was investigated. Different reaction times were examined to produce the NCC and the results revealed that an optimum reaction time has to be used for preparing the NCC. Morphological investigation was performed using the transmission electron microscopy (TEM). Fourier transform infrared (FTIR) spectroscopy and thermogravimetric analysis (TGA) were performed. X-ray diffraction (XRD) analysis revealed that the crystallinity increased with successive treatments. The NCC suspension was homogeneous and stable and no sedimentation was observed for a long time.

Keywords: acid hydrolysis, nanocrystalline cellulose, nano material, reaction time

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Authors: Pervaiz Ahmad, Mayeen Uddin Khandaker, Yusoff Mohd Amin

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A unique cone-like morphologies of boron nitride microtubes with larger internal space and thin walls structure are synthesized in a dual zone quartz tube furnace at 1200 ° C with ammonia as a reaction atmosphere. The synthesized microtubes are found to have diameter in the range of 1 to ̴ 2 μm with walls thickness estimated from 10 – 100 nm. XPS survey shows N 1s and B 1s peaks at 398.7 eV and 191 eV that represent h-BN in the sample. Raman spectroscopy indicates a high intensity peak at 1372.53 (cm-1) that corresponds to the E2g mode of h-BN.

Keywords: BNMTs, synthesis, reaction atmosphere, growth

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Authors: Renu Gupta, Ashim K. Pramanik

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We report the evolution of structure and magnetic properties in perovskite ruthenates Sr1-xPrxRuO3 (x = 0.0 and 0.1). Our main expectations, to induce the structural modification and change the Ru charge state by Pr doping at Sr site. By the Pr doping on Sr site retains orthorhombic structure while we find a minor change in structural parameters. The SrRuO3 have itinerant type of ferromagnetism with ordering temperature ~160 K. By Pr doping, the magnetic moment decrease and ZFC show three distinct peaks (three transition temperature; TM1, TM2 and TM3). Further analysis of magnetization of both samples, at high temperature follow modified CWL and Pr doping gives Curie temperature ~ 129 K which is close to TM2. Above TM2 to TM3, the inverse susceptibility shows upward deviation from CW behavior, indicating the existence AFM like clustered in this regime. The low-temperature isothermal magnetization M (H) shows moment decreases by Pr doping. The Arrott plot gives spontaneous magnetization (Ms) which also decreases by Pr doping. The evolution of Rhodes-Wohlfarth ratio increases which suggests the FM in this system evolves toward the itinerant type by Pr doping.

Keywords: itinerant ferromagnet, Perovskite structure, Ruthenates, Rhodes-Wohlfarth ratio

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Authors: H. Shahid

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Due to Ozone layer depletion on earth, the incoming ultraviolet (UV) radiation is recorded at its high index levels such as 25 in South Peru (13.5° S, 3360 m a.s.l.) Also, the planning of human inhabitation on Mars is under discussion where UV radiations are quite high. The exposure to UV is health hazardous and is avoided by UV filters. On the other hand, artificial UV sources are in use for water thermolysis to generate Hydrogen and Oxygen, which are later used as fuels. This paper presents the utility of employing UVA (315-400nm) and UVB (280-315nm) electromagnetic radiation from the solar spectrum to design and implement an optically active, Hydrogen and Oxygen generation system via thermolysis of desalinated seawater. The proposed system finds its utility on earth and can be deployed in the future on Mars (UVB). In this system, by using Fresnel lens arrays as an optical filter and via active tracking, the ultraviolet light from the sun is concentrated and then allowed to fall on two sub-systems of the proposed system. The first sub-system generates electrical energy by using UV based tandem photovoltaic cells such as GaAs/GaInP/GaInAs/GaInAsP and the second elevates temperature of water to lower the electric potential required to electrolyze the water. An empirical analysis is performed at 30 atm and an electrical potential is observed to be the main controlling factor for the rate of production of Hydrogen and Oxygen and hence the operating point (Q-Point) of the proposed system. The hydrogen production rate in the case of the commercial system in static mode (650ᵒC, 0.6V) is taken as a reference. The silicon oxide electrolyzer cell (SOEC) is used in the proposed (UV) system for the Hydrogen and Oxygen production. To achieve the same amount of Hydrogen as in the case of the reference system, with minimum chamber operating temperature of 850ᵒC in static mode, the corresponding required electrical potential is calculated as 0.3V. However, practically, the Hydrogen production rate is observed to be low in comparison to the reference system at 850ᵒC at 0.3V. However, it has been shown empirically that the Hydrogen production can be enhanced and by raising the electrical potential to 0.45V. It increases the production rate to the same level as is of the reference system. Therefore, 850ᵒC and 0.45V are assigned as the Q-point of the proposed system which is actively stabilized via proportional integral derivative controllers which adjust the axial position of the lens arrays for both subsystems. The functionality of the controllers is based on maintaining the chamber fixed at 850ᵒC (minimum operating temperature) and 0.45V; Q-Point to realize the same Hydrogen production rate as-is for the reference system.

Keywords: hydrogen, oxygen, thermolysis, ultraviolet

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Authors: Pawthawala Nancy Manish, Syed Alay Hashim

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A hybrid rocket is a rocket engine which uses propellants in two different states of matter- one is in solid and the other either gas or liquid. A hybrid rocket exhibit advantages over both liquid rockets and solid rockets especially in terms of simplicity, stop-start-restart capabilities, safety and cost. This paper deals the design and development of a hybrid rocket having paraffin wax as solid fuel and liquid oxygen as oxidizer. Due to variation of pressure in combustion chamber there is significantly change in mass flow rate, burning rate and uneven regression along the length of the grain. This project describes the working model of a hybrid propellant rocket motor. We have designed a hybrid rocket thrust chamber based on the predetermined combustion chamber pressure and the properties of hybrid propellant. This project is all ready in working condition with normal oxygen injector. Now we have planned to modify the injector design to improve the combustion property. We will use spray type injector for injecting the oxidizer. This idea will increase the performance followed by the regression rate of the solid fuel. By employing mass conservation law, oxygen mass flux, oxidizer/fuel ratio and regression rate the thrust coefficient can be obtained for our current design. CATIA V5 R20 is our design software for the complete setup. This project is fully based on experimental evaluation and the collection of combustion and flow parameters. The thrust chamber is made of stainless steel and the duration of test is around 15-20 seconds (Maximum). These experiments indicates that paraffin based fuel provides the opportunity to satisfy a broad range of mission requirements for the next generation of the hybrid rocket system.

Keywords: burning rate, liquid oxygen, mass flow rate, paraffin wax and sugar

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Authors: Dilip K. Paul

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The most popular mesoporous molecular sieves, Mobil Composition of Matter (MCM) are keenly studied by researchers because of these materials possess amorphous silica wall and have a long range of ordered framework with uniform mesopores. These materials also possess large surface area, which can be up to more than 1000 m2g−1. Herein the investigation is focused upon the synthesis and characterization of chromium and aluminum doped MCM-41 using XRD and FTIR. Acid-base properties of Cr-Al-MCM 41 was investigated by molecularly sensitive transmission FT-IR spectroscopy by adsorbing pyridine. In addition, these MCM nanomaterial was used to catalyze C-C bond formation from acetaldehyde adsorption. The assignment of all infrared peaks during adsorption of pyridine provided detail information on the presence of acid-base sites which in turn helped us to explain the roles of these in the condensation reaction of aldehyde. Reaction mechanisms of C-C bond formation is therefore explored to shed some light on this elusive reaction detail.

Keywords: mesoporous nanomaterial, MCM 41, FTIR studies, acid-base studies

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Authors: Naglaa Baskhroun Thabet Wasef

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Specific education services for students with Autism remains in its early developmental stages in Egypt. In spite of many more children with autism are attending schools since The Egyptian government introduced the Education Provision for Students with Disabilities Act in 2010, the services students with autism and their families receive are generally not enough. This pointed study used Attitude and Reaction to Teach Students with Autism Scale to investigate 50 primary school teachers’ attitude and reaction to teach students with autism in the general education classroom. Statistical analysis of the data found that student behavior was the most noticeable factor in building teachers’ wrong attitudes students with autism. The minority of teachers also indicated that their service education did not prepare them to meet the learning needs of children with autism in special, those who are non-vocal. The study is descriptive and provides direction for increasing teacher awareness for inclusivity in Egypt.

Keywords: attitude, autism, teachers, sports activates, movement skills, motor skills, autism attitude

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Authors: Zuoyong Zhang, Min Yu, Jinlong Zhao, Shudong He

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The Maillard reaction can produce the flavor enhancing substance through the chemical crosslinking between free amino group of the protein or polypeptide with the carbonyl of the reducing sugar. In this research, solutions of rapeseed meal peptide and D-xylose with or without L-cysteine (RXC or RX) were heated over a range of temperatures (80-140 °C) for 2 h. It was observed that RXs had a severe browning,while RXCs accompanied by more pH decrement with the temperature increasing. Then the correlation among data of quantitative sensory descriptive analysis, free amino acid (FAA) and GC–MS of RXCs and RXs were analyzed using the partial least square regression method. Results suggested that the Maillard reaction product (MRPs) with cysteine formed at 120 °C (RXC-120) had greater sensory properties especially meat-like flavor compared to other MRPs. Meanwhile, it revealed that glutamic and glycine not only had a positive contribution to meaty aroma but also showed a significant and positive influence on umami taste of RXs based on the FAA data. Moreover, the sulfur-containing compounds showed a significant positive correlation with the meat-like flavor of RXCs, while RXs depended on furans and nitrogenous-containing compounds with more caramel-like flavor. Therefore, a MRP with strong meaty flavor could be obtained at 120 °C by addition of cysteine.

Keywords: rapeseed meal, Maillard reaction, sensory characteristics, FAA, GC–MS, partial least square regression

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Authors: Shih-Huang Pan, Tsuyoshi Miyazaki, Minoru Otani, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Ammonia (NH₃) is crucial in renewable energy and agriculture, yet its traditional production via the Haber-Bosch process faces challenges due to the inherent inertness of nitrogen (N₂) and the need for high temperatures and pressures. The electrocatalytic nitrogen reduction (ENRR) presents a more sustainable option, functioning at ambient conditions. However, its advancement is limited by selectivity and efficiency challenges due to the competing hydrogen evolution reaction (HER). The critical roles of protonation of N-species and HER highlight the necessity of selecting optimal catalysts and solvents to enhance ENRR performance. Notably, transition metal oxides, with their adjustable electronic states and excellent chemical and thermal stability, have shown promising ENRR characteristics. In this study, we use density functional theory (DFT) methods to investigate the ENRR mechanisms on IrO₂ (110), a material known for its tunable electronic properties and exceptional chemical and thermal stability. Employing the constant electrode potential (CEP) model, where the electrode - electrolyte interface is treated as a polarizable continuum with implicit solvation, and adjusting electron counts to equalize work functions in the grand canonical ensemble, we further incorporate the advanced 3D Reference Interaction Site Model (3D-RISM) to accurately determine the ENRR limiting potential across various solvents and pH conditions. Our findings reveal that the limiting potential for ENRR on IrO₂ (110) is significantly more favorable than for HER, highlighting the efficiency of the IrO₂ catalyst for converting N₂ to NH₃. This is supported by the optimal *NH₃ desorption energy on IrO₂, which enhances the overall reaction efficiency. Microkinetic simulations further predict a promising NH₃ production rate, even at the solution's boiling point¸ reinforcing the catalytic viability of IrO₂ (110). This comprehensive approach provides an atomic-level understanding of the electrode-electrolyte interface in ENRR, demonstrating the practical application of IrO₂ in electrochemical catalysis. The findings provide a foundation for developing more efficient and selective catalytic strategies, potentially revolutionizing industrial NH₃ production.

Keywords: density functional theory, electrocatalyst, nitrogen reduction reaction, electrochemistry

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Authors: Mariam Alsharifi, Hussein Znad, Ming Ang

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Considering the environmental issues and the shortage in the conventional fossil fuel sources, biodiesel has gained a promising solution to shift away from fossil based fuel as one of the sustainable and renewable energy. It is synthesized by transesterification of vegetable oils or animal fats with alcohol (methanol or ethanol) in the presence of a catalyst. This study focuses on synthesizing a high efficient Li/TiO2 heterogeneous catalyst for biodiesel production from canola oil. In this work, lithium immobilized onto TiO2 by the simple impregnation method. The catalyst was evaluated by transesterification reaction in a batch reactor under moderate reaction conditions. To study the effect of Li concentrations, a series of LiNO3 concentrations (20, 30, 40 wt. %) at different calcination temperatures (450, 600, 750 ºC) were evaluated. The Li/TiO2 catalysts are characterized by several spectroscopic and analytical techniques such as XRD, FT-IR, BET, TG-DSC and FESEM. The optimum values of impregnated Lithium nitrate on TiO2 and calcination temperature are 30 wt. % and 600 ºC, respectively, along with a high conversion to be 98 %. The XRD study revealed that the insertion of Li improved the catalyst efficiency without any alteration in structure of TiO2 The best performance of the catalyst was achieved when using a methanol to oil ratio of 24:1, 5 wt. % of catalyst loading, at 65◦C reaction temperature for 3 hours of reaction time. Moreover, the experimental kinetic data were compatible with the pseudo-first order model and the activation energy was (39.366) kJ/mol. The synthesized catalyst Li/TiO2 was applied to trans- esterify used cooking oil and exhibited a 91.73% conversion. The prepared catalyst has shown a high catalytic activity to produce biodiesel from fresh and used oil within mild reaction conditions.

Keywords: biodiesel, canola oil, environment, heterogeneous catalyst, impregnation method, renewable energy, transesterification

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Authors: Zoran Spasovski

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The paper shortly discusses the significance and the benefits of the historical approach in the research of languages by presenting examples of it in the fields of phonetics and phonology, lexicology, morphology, syntax, and even in the onomastics (toponomy and anthroponomy). The examples from the field of phonetics/phonology include insights into animal speech and its evolution into human speech, the evolution of the sounds of human speech from vocals to glides and consonants and from velar consonants to palatal, etc., on well-known examples of former researchers. Those from the field of lexicology show shortly the formation of the lexemes and their evolution; the morphology and syntax are explained by examples of the development of grammar and syntax forms, and the importance of the historical approach in the research of place-names and personal names is briefly outlined through examples of place-names and personal names and surnames, and the conclusions that come from it, in different languages.

Keywords: animal speech, glotogenesis, grammar forms, lexicology, place-names, personal names, surnames, syntax categories

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Authors: Jantakan Jullawateelert, Korakod Haonoo, Sutipong Sananseang, Sarun Torpaiboon, Thanunthon Bowornsakulwong, Lalintip Hocharoen

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Process scale-up is essential for the biological process to increase production capacity from bench-scale bioreactors to either pilot or commercial production. Scale-up based on constant volumetric oxygen mass transfer coefficient (KLa) is mostly used as a scale-up factor since oxygen supply is one of the key limiting factors for cell growth. However, to estimate KLa of culture vessels operated with different conditions are time-consuming since it is considerably influenced by a lot of factors. To overcome the issue, this study aimed to establish correlation equations of KLa and operating parameters in 0.5 L and 5 L bioreactor employed with pitched-blade impeller and gas sparger. Temperature, gas flow rate, agitation speed, and impeller position were selected as process parameters and equations were created using response surface methodology (RSM) based on central composite design (CCD). In addition, the effects of these parameters on KLa were also investigated. Based on RSM, second-order polynomial models for 0.5 L and 5 L bioreactor were obtained with an acceptable determination coefficient (R²) as 0.9736 and 0.9190, respectively. These models were validated, and experimental values showed differences less than 10% from the predicted values. Moreover, RSM revealed that gas flow rate is the most significant parameter while temperature and agitation speed were also found to greatly affect the KLa in both bioreactors. Nevertheless, impeller position was shown to influence KLa in only 5L system. To sum up, these modeled correlations can be used to accurately predict KLa within the specified range of process parameters of two different sizes of bioreactors for further scale-up application.

Keywords: response surface methodology, scale-up, stirred-tank bioreactor, volumetric oxygen mass transfer coefficient

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Authors: N. Kazantseva, P. Krakhmalev, I. Yadroitsev, A. Fefelov, N. Vinogradova, I. Ezhov, T. Kurennykh

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Martensitic texture-phase transition in Selective Laser Melting (SLM) Ti-6Al-4V (ELI) alloys was found. Electron Backscatter Diffraction (EBSD) analysis showed the initial cubic beta < 100 > (001) BCC texture. Such kind of texture is observed in BCC metals with flat rolling texture when axis is in the direction of rolling and the texture plane coincides with the plane of rolling. It was found that the texture of the parent BCC beta-phase determined the texture of low-temperature HCP alpha-phase limited the choice of its orientation variants. The {10-12} < -1011 > twinning system in titanium alloys after SLM was determined. Analysis of the oxygen contamination in SLM alloys was done. Comparison of the obtained results with the conventional titanium alloys is also provided.

Keywords: additive technology, texture, twins, Ti-6Al-4V, oxygen content

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Authors: D. S. Vardar, A. S. Kipcak, F. T. Senberber, E. M. Derun, S. Piskin, N. Tugrul

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Zinc borate is an important inorganic hydrate borate material, which can be use as a flame retardant agent and corrosion resistance material. This compound can loss its structural water content at higher than 290°C. Due to thermal stability; Zinc Borate can be used as flame reterdant at high temperature process of plastic and gum. In this study, the ultrasonic reaction of zinc borates were studied using hydrozincite (Zn5(CO3)2•(OH)6) and boric acid (H3BO3) raw materials. Before the synthesis raw materials were characterized by X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR). Ultrasonic method is a new application on the zinc borate synthesis. The synthesis parameters were set to 90°C reaction temperature and 55 minutes of reaction time, with 1:1, 1:2, 1:3, 1:4 and 1:5 molar ratio of starting materials (Zn5(CO3)2•(OH)6 : H3BO3). After the zinc borate synthesis, the products analyzed by XRD and FT-IR. As a result, optimum molar ratio of 1:5 (Zn5(CO3)2•(OH)6:H3BO3) is determined for the synthesis of zinc borates with ultrasonic method.

Keywords: borate, ultrasonic method, zinc borate, zinc borate synthesis

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Authors: Natan C. G. Silva, Carlos A. C. Girao Neto, Marcele M. S. Vasconcelos, Luciana R. B. Goncalves, Maria Valderez P. Rocha

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Galactooligosaccharides (GOS) are sugars with prebiotic function that can be synthesized chemically or enzymatically, and this last one can be promoted by the action of β-galactosidases. In addition to favoring the transgalactosylation reaction to form GOS, these enzymes can also catalyze the hydrolysis of lactose. A highly studied type of GOS is lactulose because it presents therapeutic properties and is a health promoter. Among the different raw materials that can be used to produce lactulose, whey stands out as the main by-product of cheese manufacturing, and its discarded is harmful to the environment due to the residual lactose present. Therefore, its use is a promising alternative to solve this environmental problem. Thus, lactose from whey is hydrolyzed into glucose and galactose by β-galactosidases. However, in order to favor the transgalactosylation reaction, the medium must contain fructose, due this sugar reacts with galactose to produce lactulose. Then, the glucose-isomerase enzyme can be used for this purpose, since it promotes the isomerization of glucose into fructose. In this scenario, the aim of the present work was first to develop β-galactosidase biocatalysts of Kluyveromyces lactis and to apply it in the integrated reactions of hydrolysis, isomerization (with the glucose-isomerase from Streptomyces murinus) and transgalactosylation reaction, using whey as a substrate. The immobilization of β-galactosidase in chitosan previously functionalized with 0.8% glutaraldehyde was evaluated using different enzymatic loads (2, 5, 7, 10, and 12 mg/g). Subsequently, the hydrolysis and transgalactosylation reactions were studied and conducted at 50°C, 120 RPM for 20 minutes. In parallel, the isomerization of glucose into fructose was evaluated under conditions of 70°C, 750 RPM for 90 min. After, the integration of the three processes for the production of lactulose was investigated. Among the evaluated loads, 7 mg/g was chosen because the best activity of the derivative (44.3 U/g) was obtained, being this parameter determinant for the reaction stages. The other parameters of immobilization yield (87.58%) and recovered activity (46.47%) were also satisfactory compared to the other conditions. Regarding the integrated process, 94.96% of lactose was converted, achieving 37.56 g/L and 37.97 g/L of glucose and galactose, respectively. In the isomerization step, conversion of 38.40% of glucose was observed, obtaining a concentration of 12.47 g/L fructose. In the transgalactosylation reaction was produced 13.15 g/L lactulose after 5 min. However, in the integrated process, there was no formation of lactulose, but it was produced other GOS at the same time. The high galactose concentration in the medium probably favored the reaction of synthesis of these other GOS. Therefore, the integrated process proved feasible for possible production of prebiotics. In addition, this process can be economically viable due to the use of an industrial residue as a substrate, but it is necessary a more detailed investigation of the transgalactosilation reaction.

Keywords: beta-galactosidase, glucose-isomerase, galactooligosaccharides, lactulose, whey

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Authors: Shangerganesh Lingeshwaran

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In this presentation, we have performed numerical simulations for a reaction-diffusion equation with various nonlinear density-dependent diffusion operators and proliferation functions. The mathematical model represented by parabolic partial differential equation is considered to study the invasion of gliomas (the most common type of brain tumors) and to describe the growth of cancer cells and response to their treatment. The unknown quantity of the given reaction-diffusion equation is the density of cancer cells and the mathematical model based on the proliferation and migration of glioma cells. A standard Galerkin finite element method is used to perform the numerical simulations of the given model. Finally, important observations on the each of nonlinear diffusion functions and proliferation functions are presented with the help of computational results.

Keywords: glioma invasion, nonlinear diffusion, reaction-diffusion, finite eleament method

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Authors: Allah Bakhsh Javid, Ali Mashayekh-Salehi, Fatemeh Davardoost

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This study presents the preparation, characterization and catalytic activity of a novel natural mineral-based catalyst for destructive adsorption of tetracycline (TTC) as water emerging compounds. Degradation potential of raw and calcined magnetite catalyst was evaluated at different experiments situations such as pH, catalyst dose, reaction time and pollutant concentration. Calcined magnetite attained greater catalytic potential than the raw ore in the degradation of tetracycline, around 69% versus 3% at reaction time of 30 min and TTC aqueous solution of 50 mg/L, respectively. Complete removal of TTC could be obtained using 2 g/L calcined nanoparticles at reaction time of 60 min. The removal of TTC increased with the increase in solution temperature. Accordingly, considering its abundance in nature together with its very high catalytic potential, calcined pyrite is a promising and reliable catalytic material for destructive decomposition for catalytic decomposition and mineralization of such pharmaceutical compounds as TTC in water and wastewater.

Keywords: catalytic degradation, tetracycline, pyrite, emerging pollutants

Procedia PDF Downloads 192

Authors: Ameur Soukaina, Zeroual Abdellah, Mazoir Noureddine

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Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement.

Keywords: cycloaddition, DFT, ELF, MEDT, parr, stereoselectivité

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Authors: Ismail Seckin Cardakli, Mustafa Engin Kocadagistan, Ersin Arslan

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In this study, mechanochemical behaviour of aluminium - boron oxide - melamine ternary system was investigated by high energy ball milling. According to the reaction Al + B₂O₃ = Al₂O₃ + B, stochiometric amount of aluminium and boron oxide with melamine up to ten percent of total weight was used in the experiments. The powder characterized by X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FT-IR) and Scanning Electron Microscopy (SEM) after leaching of product by 1M HCl acid. Results show that mechanically induced self-sustaining reaction (MSR) between aluminium and boron oxide takes place after four hours high energy ball milling. Al₂O₃/h-BN composite powder is obtained as the product of aluminium - boron oxide - melamine ternary system.

Keywords: high energy ball milling, hexagonal boron nitride, mechanically induced self-sustaining reaction, melamine

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Authors: Li Ni, Pen ManMan, Li KenLi

Abstract:

Clustering is an intensive research for some years because of its multifaceted applications, such as biology, information retrieval, medicine, business and so on. The expectation maximization (EM) is a kind of algorithm framework in clustering methods, one of the ten algorithms of machine learning. Traditionally, optimization of objective function has been the standard approach in EM. Hence, research has investigated the utility of evolutionary computing and related techniques in the regard. Chemical Reaction Optimization (CRO) is a recently established method. So the property embedded in CRO is used to solve optimization problems. This paper presents an algorithm framework (EM-CRO) with modified CRO operators based on EM cluster problems. The hybrid algorithm is mainly to solve the problem of initial value sensitivity of the objective function optimization clustering algorithm. Our experiments mainly take the EM classic algorithm:k-means and fuzzy k-means as an example, through the CRO algorithm to optimize its initial value, get K-means-CRO and FKM-CRO algorithm. The experimental results of them show that there is improved efficiency for solving objective function optimization clustering problems.

Keywords: chemical reaction optimization, expection maimization, initia, objective function clustering

Procedia PDF Downloads 715