Search results for: isomeric hydrogen bond
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1475

Search results for: isomeric hydrogen bond

305 Fire Resistance of High Alumina Cement and Slag Based Ultra High Performance Fibre-Reinforced Cementitious Composites

Authors: A. Q. Sobia, M. S. Hamidah, I. Azmi, S. F. A. Rafeeqi

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Fibre-reinforced polymer (FRP) strengthened reinforced concrete (RC) structures are susceptible to intense deterioration when exposed to elevated temperatures, particularly in the incident of fire. FRP has the tendency to lose bond with the substrate due to the low glass transition temperature of epoxy; the key component of FRP matrix.  In the past few decades, various types of high performance cementitious composites (HPCC) were explored for the protection of RC structural members against elevated temperature. However, there is an inadequate information on the influence of elevated temperature on the ultra high performance fibre-reinforced cementitious composites (UHPFRCC) containing ground granulated blast furnace slag (GGBS) as a replacement of high alumina cement (HAC) in conjunction with hybrid fibres (basalt and polypropylene fibres), which could be a prospective fire resisting material for the structural components. The influence of elevated temperatures on the compressive as well as flexural strength of UHPFRCC, made of HAC-GGBS and hybrid fibres, were examined in this study. Besides control sample (without fibres), three other samples, containing 0.5%, 1% and 1.5% of basalt fibres by total weight of mix and 1 kg/m3 of polypropylene fibres, were prepared and tested. Another mix was also prepared with only 1 kg/m3 of polypropylene fibres. Each of the samples were retained at ambient temperature as well as exposed to 400, 700 and 1000 °C followed by testing after 28 and 56 days of conventional curing. Investigation of results disclosed that the use of hybrid fibres significantly helped to improve the ambient temperature compressive and flexural strength of UHPFRCC, which was found to be 80 and 14.3 MPa respectively. However, the optimum residual compressive strength was marked by UHPFRCC-CP (with polypropylene fibres only), equally after both curing days (28 and 56 days), i.e. 41%. In addition, the utmost residual flexural strength, after 28 and 56 days of curing, was marked by UHPFRCC– CP and UHPFRCC– CB2 (1 kg/m3 of PP fibres + 1% of basalt fibres) i.e. 39% and 48.5% respectively.

Keywords: fibre reinforced polymer materials (FRP), ground granulated blast furnace slag (GGBS), high-alumina cement, hybrid, fibres

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304 Design, Synthesis, and Catalytic Applications of Functionalized Metal Complexes and Nanomaterials for Selective Oxidation and Coupling Reactions

Authors: Roghaye Behroozi

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The development of functionalized metal complexes and nanomaterials has gained significant attention due to their potential in catalyzing selective oxidation and coupling reactions. These catalysts play a crucial role in various industrial and pharmaceutical processes, enhancing the efficiency, selectivity, and sustainability of chemical reactions. This research aims to design and synthesize new functionalized metal complexes and nanomaterials to explore their catalytic applications in the selective oxidation of alcohols and coupling reactions, focusing on improving yield, selectivity, and catalyst reusability. The study involves the synthesis of a nickel Schiff base complex stabilized within 41-MCM as a heterogeneous catalyst. A Schiff base ligand derived from glycine was used to create a tin (IV) metal complex characterized through spectroscopic techniques and computational analysis. Additionally, iron-based magnetic nanoparticles functionalized with melamine were synthesized for catalytic evaluation. Lastly, a palladium (IV) complex was prepared, and its oxidative stability was analyzed. The nickel Schiff base catalyst showed high selectivity in converting primary and secondary alcohols to aldehydes and ketones, with yields ranging from 73% to 90%. The tin (IV) complex demonstrated accurate structural and electronic properties, with consistent results between experimental and computational data. The melamine-functionalized iron nanoparticles exhibited efficient catalytic activity in producing triazoles, with enhanced reaction speed and reusability. The palladium (IV) complex displayed remarkable stability and low reactivity towards C–C bond formation due to its symmetrical structure. The synthesized metal complexes and nanomaterials demonstrated significant potential as efficient, selective, and reusable catalysts for oxidation and coupling reactions. These findings pave the way for developing environmentally friendly and cost-effective catalytic systems for industrial applications.

Keywords: catalysts, Schiff base complexes, metal-organic frameworks, oxidation reactions, nanoparticles, reusability

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303 Public Space Appropriation of a Public Peripheric Library in El Agustino, Lima Metropolitana: A Qualitative Study

Authors: Camila Freire Barrios, Gonzalo Rivera Talavera

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The importance of public spaces has been shown for many years, and in different disciplines, with one example being their ability for developing a sustainable social environment, especially in mega cities like Lima. The aim of this study was to explore the process of space appropriation that occurs in the Peripheral Library of the district El Agustino in Lima, Peru. Space appropriation is a process by which people develop a link with a place within a specific sociocultural context. This process has been related to positive outcomes, such as: participation and in the development of compassionate behaviors with these places. To achieve the purpose of the research, a qualitative design was selected because this will allowed exploring in deep the process in an specific context. The study interviewed six adults, all of whom were deliberately chosen to have the longest residence time in the district and also utilized the library the most. In a complementary manner, two children and one adolescent were interviewed. Likewise, two observations were made on a weekday and weekend, and public documentation information was collected. As a result, five categories linked to this process were identified. It was found that the process of space appropriation begins with the needs of the people who arrive at the library, which provides benefits to these people by fulfilling them. Next in the process, through the construction of meanings, the library is then valued as a pleasant, productive, safe and regulated place; as a result, people become identified with the library. The identification generated is subsequently reflected in the level of participation that the person has in the library, which may go in a continuum from no participating at all to a more direct involvement in the library activities, as well as voluntary and altruistic work. Finally, this process leads to the library becoming part of the neighborhood. This study allows having a better understanding of how sociospatial processes work in a Latinamerican context and in cities like Lima, where the third of the country’s population lives. Also, Lima has grown in the past 50 years in a excessively way and with lack of planification. Therefore, these results brings new research questions and highlights the importance of learning how to design public spaces in order to promote these processes to develop.

Keywords: bond with the place, place identity, public spaces, space appropriation

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302 Preparation of Magnetic Hydroxyapatite Composite by Wet Chemical Process for Phycobiliproteins Adsorption

Authors: Shu-Jen Chen, Yi-Chien Wan, Ruey-Chi Wang

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Hydroxyapatite (Ca10(PO4)6(OH)2, HAp) can be applied to the fabrication of bone replacement materials, the composite of dental filling, and the adsorption of biomolecules and dyes. The integration of HAp and magnetic materials would offer several advantages for bio-separation process because the magnetic adsorbents is capable of recovered by applied magnetic field. C-phycocyanin (C-PC) and Allophycocyanin (APC), isolated from Spirulina platensis, can be used in fluorescent labeling probes, health care foods and clinical diagnostic reagents. Although the purification of C-PC and APC are reported by HAp adsorption, the adsorption of C-PC and APC by magnetic HAp composites was not reported yet. Therefore, the fabrication of HAp with magnetic silica nanoparticles for proteins adsorption was investigated in this work. First, the magnetic silica particles were prepared by covering silica layer on Fe3O4 nanoparticles with a reverse micelle method. Then, the Fe3O4@SiO2 nanoparticles were mixed with calcium carbonate to obtain magnetic silica/calcium carbonate composites (Fe3O4@SiO2/CaCO3). The Fe3O4@SiO2/CaCO3 was further reacted with K2HPO4 for preparing the magnetic silica/hydroxyapatite composites (Fe3O4@SiO2/HAp). The adsorption experiments indicated that the adsorption capacity of Fe3O4@SiO2/HAp toward C-PC and APC were highest at pH 6. The adsorption of C-PC and APC by Fe3O4@SiO2/HAp could be correlated by the pseudo-second-order model, indicating chemical adsorption dominating the adsorption process. Furthermore, the adsorption data showed that the adsorption of Fe3O4@SiO2/HAp toward C-PC and APC followed the Langmuir isotherm. The isoelectric points of C-PC and APC were around 5.0. Additionally, the zeta potential data showed the Fe3O4@SiO2/HAp composite was negative charged at pH 6. Accordingly, the adsorption mechanism of Fe3O4@SiO2/HAp toward C-PC and APC should be governed by hydrogen bonding rather than electrostatic interaction. On the other hand, as compared to C-PC, the Fe3O4@SiO2/HAp shows higher adsorption affinity toward APC. Although the Fe3O4@SiO2/HAp cannot recover C-PC and APC from Spirulina platensis homogenate, the Fe3O4@SiO2/HAp can be applied to separate C-PC and APC.

Keywords: hydroxyapatite, magnetic, C-phycocyanin, allophycocyanin

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301 Production of Hydrophilic PVC Surfaces with Microwave Treatment for its Separation from Mixed Plastics by Froth Floatation

Authors: Srinivasa Reddy Mallampati, Chi-Hyeon Lee, Nguyen Thanh Truc, Byeong-Kyu Lee

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Organic polymeric materials (plastics) are widely used in our daily life and various industrial fields. The separation of waste plastics is important for its feedstock and mechanical recycling. One of the major problems in incineration for thermal recycling or heat melting for material recycling is the polyvinyl chloride (PVC) contained in waste plastics. This is due to the production of hydrogen chloride, chlorine gas, dioxins, and furans originated from PVC. Therefore, the separation of PVC from waste plastics is necessary before recycling. The separation of heavy polymers (PVC 1.42, PMMA 1.12, PC 1.22 and PET 1.27 g/cm3 ) from light ones (PE and PP 0.99 g/cm3) can be achieved on the basis of their density. However it is difficult to separate PVC from other heavy polymers basis of density. There are no simple and inexpensive techniques to separate PVC from others. If hydrophobic the PVC surface is selectively changed into hydrophilic, where other polymers still have hydrophobic surface, flotation process can separate PVC from others. In the present study, the selective surface hydrophilization of polyvinyl chloride (PVC) by microwave treatment after alkaline/acid washing and with activated carbon was studied as the pre-treatment of its separation by the following froth flotation. In presence of activated carbon as absorbent, the microwave treatment could selectively increase the hydrophilicity of the PVC surface (i.e. PVC contact angle decreased about 19o) among other plastics mixture. At this stage, 100% PVC separation from other plastics could be achieved by the combination of the pre- microwave treatment with activated carbon and the following froth floatation. The hydrophilization of PVC by surface analysis would be due to the hydrophilic groups produced by microwave treatment with activated carbon. The effect of optimum condition and detailed mechanism onto separation efficiency in the froth floatation was also investigated.

Keywords: Hydrophilic, PVC, contact angle, additive, microwave, froth floatation, waste plastics

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300 Neuroprotective Effects of Dehydroepiandrosterone (DHEA) in Rat Model of Alzheimer’s Disease

Authors: Hanan F. Aly, Fateheya M. Metwally, Hanaa H. Ahmed

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The current study is undertaken to elucidate a possible neuroprotective role of dehydroepiandrosterone (DHEA) against the development of Alzheimer’s disease in experimental rat model. Alzheimer’s disease was produced in young female ovariectomized rats by intraperitoneal administration of AlCl3 (4.2 mg/kg body weight) daily for 12 weeks. Half of these animals also received orally DHEA (250 mg/kg body weight, three times weekly) for 18 weeks. Control groups of animals received either DHAE alone, or no DHEA, or were not ovariectomized. After such treatment the animals were analyzed for oxidative stress biomarkers such as hydrogen peroxide, nitric oxide and malondialdehyde, total antioxidant capacity, reduced glutathione, glutathione peroxidase, glutathione reductase, superoxide dismutase and catalase activities, antiapoptotic marker Bcl-2 and brain derived neurotrophic factor. Also, brain cholinergic markers (acetylcholinesterase and acetylcholine) were determined. The results revealed significant increase in oxidative stress parameters associated with significant decrease in the antioxidant enzyme activities in Al-intoxicated ovariectomized rats. Significant depletion in brain Bcl-2 and brain-derived neurotrophic factor levels were also detected. Moreover, significant elevations in brain acetylcholinesterase activity accompanied with significant reduction in acetylcholine level were recorded. Significant amelioration in all investigated parameters was detected as a result of treatment of Al-intoxicated ovariectomized rats with DHEA. These results were confirmed by histological examination of brain sections. These results clearly indicate a neuroprotective effect of DHEA against Alzheimer’s disease.

Keywords: Alzheimer’s disease, oxidative stress, apoptosis, dehydroepiandrosterone

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299 Drawbacks of Second Generation Urban Re-Development in Addis Ababa

Authors: Ezana Haddis Weldeghebrael

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Addis Ababa City Administration is engaged in a massive facelift of the inner-city. The paper, therefore, aims to analyze the challenges of the current urban regeneration effort by paying special attention to Lideta and Basha Wolde Chilot projects. To this end, the paper has adopted a documentary research strategy to collect the data and Institutionalist perspective as well as the concept of urban regeneration to analyze the data. The sources were selected based on relevance and recency. Academic research outputs were used primarily. However, where much scholastic publications are not available institutional reports, newspaper articles, and expert presentations were used. The major findings of the research revealed that although the second generation of urban redevelopment projects have attempted to involve affected groups and succeeded in designing better neighborhoods, they are riddled with three major drawbacks. The first one is institutional constraints, i.e. absence of urban redevelopment strategy as well as housing policy, broad definition of ‘public purpose’, little regard for informal businesses, limitation on rights groups, negotiation power not devolved at sub-city level and no plan for groups that cannot afford to pay the down payment for low-cost apartments. The second one is planning limitation, i.e. absence of genuine affected group participation as well as consultative level of public engagement. The third one is implementation failure, i.e. no regard to maintaining social bond, non-participatory and ill-informed resettlement, interference from senior government officials, failure to protect the poor from speculators, corruption and disregard to heritage buildings. Based on the findings, the paper concluded that the current inner-city redevelopment has failed to be socially sustainable and calls for enactment of housing policy as well as redevelopment strategy, affected group participation, on-site resettlement, empowering the Sub-city to manage the project and allowing housing rights groups to advocate for the poor slum dwellers.

Keywords: participation, redevelopment, planning, implementation, consultation

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298 Catalytic Synthesis and Characterization of N-(4-(Tert-Butyl) Benzyl)-1-(4-Tert-Butyl) Phenyl)-N-Methyl Methanaminium Chloride from Tert-Butyl Benzyl Derivatives

Authors: Muhammad A. Muhammad

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Butenafine (N-4-tert-butyl benzyl-N-methyl-1-naphthylene methylamine hydrochloride) is a benzylamine antimycotic (antifungal) agent that has a broad spectrum of action. The quest for improved antimycotic action brought about many research on the structure-activity properties of butenafine in relation to other antifungal agents. Of all those research, only little or no effort was recorded on the substituents attached to the aromatic systems in butenafine. In this research, N-(4-(tert-butyl) benzyl)-1-(4-tert-butyl) phenyl)-N-methyl methanaminium chloride, which is a butenafine analogue was synthesised from tert-butyl benzyl derivatives, by reductive amination using various solvents through a direct approach, where 1,2-dichloroethane gave the best solvent action at 40 °C (Yield: 75%) and of all the reducing agents used, sodium borohydride was found to give the best reducing action in the presence of silica chloride at room temperature (Yield: 50%). Characterization of the compound by 1H NMR showed a singlet peak of 18 hydrogen atoms with a chemical shift at 1.3-1.5 ppm for the presence of 6 methyl groups in the two tert-butyl substituents, the 13C NMR also indicated the presence of the two tert-butyl substituents by the peak with a chemical shift at 31-32 ppm for the six methyl carbon atoms, the IR indicated the presence of a tertiary ammonium ion by a strong band at 2460 cm-1 and finally the EIS-MS confirmed the molar mass of the compound by a mass to charge ratio of 324.2693. These results suggested that the target molecule was actually synthesised and therefore, 1,2-dichloroethane is a good solvent for this synthesis, and the most suitable reducing agent is sodium borohydride.

Keywords: antimicrobial agents, antimycotic agents, butenafine, chemotherapeutic agents, semisynthetic agents

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297 Chemical Characterization, Crystallography and Acute Toxicity Evaluation of Two Boronic-Carbohydrate Adducts

Authors: Héctor González Espinosa, Ricardo Ivan Cordova Chávez, Alejandra Contreras Ramos, Itzia Irene Padilla Martínez, José Guadalupe Trujillo Ferrara, Marvin Antonio Soriano Ursúa

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Boronic acids are able to create diester bonds with carbohydrates because of their hydroxyl groups; in nature, there are some organoborates with these characteristics, such as the calcium fructoborate, formed by the union of two fructose molecules and a boron atom, synthesized by plants. In addition, it has been observed that, in animal cells only the compounds with cis-diol functional groups are capable of linking to boric or boronic acids. The formation of these organoboron compounds could impair the physical and chemical properties of the precursors, even their acute toxicity. In this project, two carbohydrate-derived boron-containing compounds from D-fructose and D-arabinose and phenylboronic acid are analyzed by different spectroscopy techniques such as Raman, Infrared with Fourier Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) and X-ray diffraction crystallography to describe their chemical characteristics. Also, an acute toxicity test was performed to determine their LD50 using the Lorke’s method. It was confirmed by multiple spectra the formation of the adducts by the generation of the diester bonds with a β-D-pyranose of fructose and arabinose. The most prominent findings were the presence of signals corresponding to the formation of new bonds, like the stretching of B-O bonds, or the absence of signals of functional groups like the hydroxyls presented in the reagents used for the synthesis of the adducts. The NMR spectra yielded information about the stereoselectivity in the synthesis reaction, observed by the interaction of the protons and their vicinal atoms in the anomeric and second position carbons; but also, the absence of a racemic mix by the finding of just one signal in the range for the anomeric carbon in the 13C NMR spectra of both adducts. The acute toxicity tests by the Lorke’s method showed that the LD50 value for both compounds is 1265 mg/kg. Those results let us to propose these adducts as highly safe agents for further biological evaluation with medical purposes.

Keywords: acute toxicity, adduct, boron, carbohydrate, diester bond

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296 Synthesis of Fluorescent PET-Type “Turn-Off” Triazolyl Coumarin Based Chemosensors for the Sensitive and Selective Sensing of Fe⁺³ Ions in Aqueous Solutions

Authors: Aidan Battison, Neliswa Mama

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Environmental pollution by ionic species has been identified as one of the biggest challenges to the sustainable development of communities. The widespread use of organic and inorganic chemical products and the release of toxic chemical species from industrial waste have resulted in a need for advanced monitoring technologies for environment protection, remediation and restoration. Some of the disadvantages of conventional sensing methods include expensive instrumentation, well-controlled experimental conditions, time-consuming procedures and sometimes complicated sample preparation. On the contrary, the development of fluorescent chemosensors for biological and environmental detection of metal ions has attracted a great deal of attention due to their simplicity, high selectivity, eidetic recognition, rapid response and real-life monitoring. Coumarin derivatives S1 and S2 (Scheme 1) containing 1,2,3-triazole moieties at position -3- have been designed and synthesized from azide and alkyne derivatives by CuAAC “click” reactions for the detection of metal ions. These compounds displayed a strong preference for Fe3+ ions with complexation resulting in fluorescent quenching through photo-induced electron transfer (PET) by the “sphere of action” static quenching model. The tested metal ions included Cd2+, Pb2+, Ag+, Na+, Ca2+, Cr3+, Fe3+, Al3+, Cd2+, Ba2+, Cu2+, Co2+, Hg2+, Zn2+ and Ni2+. The detection limits of S1 and S2 were determined to be 4.1 and 5.1 uM, respectively. Compound S1 displayed the greatest selectivity towards Fe3+ in the presence of competing for metal cations. S1 could also be used for the detection of Fe3+ in a mixture of CH3CN/H¬2¬O. Binding stoichiometry between S1 and Fe3+ was determined by using both Jobs-plot and Benesi-Hildebrand analysis. The binding was shown to occur in a 1:1 ratio between the sensor and a metal cation. Reversibility studies between S1 and Fe3+ were conducted by using EDTA. The binding site of Fe3+ to S1 was determined by using 13 C NMR and Molecular Modelling studies. Complexation was suggested to occur between the lone-pair of electrons from the coumarin-carbonyl and the triazole-carbon double bond.

Keywords: chemosensor, "click" chemistry, coumarin, fluorescence, static quenching, triazole

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295 Deuterium Effect on the Growth of the Fungus Aspergillus Fumigatus and Candida Albicans

Authors: Farzad Doostishoar, Abdolreza Hasanzadeh, Seyed Amin Ayatolahi Mousavi

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Introduction and Goals: Deuterium has different action from its isotopes hydrogen in chemical reactions and biochemical processes. It is not a significant difference in heavier atoms between the behavior of heavier isotope and the lighter One but for very lighter atoms it is significant . According to that most of the weight of all creatures body is water natural rate can be significant. In this article we want to study the effect of reduced deuterium on the fungus cell. If we saw the dependence of deuterium concentration of environment on the cells growth we can test this in invivo models too. Methods: First we measured deuterium concentration of the distillated water this analyze was operated by Arak’s heavy water company. Then the deuterium was diluted to ½ ¼ 1/8 1/16 by adding water free of deuterium for making media. In tree of samples the deuterium concentration was increased by adding D2O up to 10,50,100 times more concentrated. For candida albicans growth we used sabor medium and for aspergillus fomigatis growth we used sabor medium containing chloramphenicol. After culturing the funguses species we put the mediums for each species in the shaker incubator for 10 days in 25 centigrade. In different days and times the plates were studied morphologically and some microscopic characteristics were studied too. This experiments and cultures were repeated 3 times. Results: Statistical analyzes by paired-sample T test showed that aspergilus fomigatoos growth was decreased in concentration of 72 ppm( half deuterium concentration of negative control) significantly. In deuterium concentration reduction the growth reduce into the negative control significantly. The project results showed that candida albicans was sensitive to reduce and decrease of the deuterium in all concentrations.

Keywords: deuterium, cancer cell, growth, candida albicans

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294 First Principle-Based Dft and Microkinetic Simulation of Co-Conversion of Carbon Dioxide and Methane on Single Iridium Atom Doped Hematite with Surface Oxygen Defect

Authors: Kefale W. Yizengaw, Delele Worku Ayele, Jyh-Chiang Jiang

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The catalytic co-conversion of CO₂ and CH₄ to value-added compounds has become one of the promising approaches to addressing global climate change by having valuable fossil fuels. Thedirect co-conversion of CO₂ and CH₄ to value-added compounds is attractive but tremendously challenging because of both molecules' thermodynamic stability and kinetic inertness. In the present study, a single iridium atom doped and a single oxygen atom defect hematite (110)surface model catalyst, which can comprehend direct C–O coupling based on simultaneous activation of CO2 and CH4 was studied using density functional theory plus U (DFT + U)calculations. The presence of dual active sites on the Ir/Fe₂O₃(110)-OV surface catalyst enablesCO₂ activation on the Ir site and CH₄ activation at the defect site. The electron analysis for the theco-adsorption of CO₂ and CH₄ deals with the electron redistribution on the surface and clearly shows the synergistic effect for simultaneous CO₂ and CH₄ activation on Ir/α- Fe₂O₃(110)-OVsurface. The microkinetic analysis shows that the dissociation of CH4 to CH3 * and H* plays an excellent role in the C–O coupling. The coverage analysis for the intermediate products of the microkinetic simulation results indicates that C–O coupling is the reaction limiting step. Finally, after the CH₃O* intermediate product species is produced, the radical hydrogen species spontaneously diffuse to the CH3O* intermediate product to form methanol at around 490 [K]. The present work provides mechanistic and kinetic insights into the direct C–O coupling of CO₂and CH₄, which could help design more-efficient catalysts.

Keywords: co-conversion, C–O coupling, doping, oxygen vacancy, microkinetic

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293 Numerical Investigation of the Needle Opening Process in a High Pressure Gas Injector

Authors: Matthias Banholzer, Hagen Müller, Michael Pfitzner

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Gas internal combustion engines are widely used as propulsion systems or in power plants to generate heat and electricity. While there are different types of injection methods including the manifold port fuel injection and the direct injection, the latter has more potential to increase the specific power by avoiding air displacement in the intake and to reduce combustion anomalies such as backfire or pre-ignition. During the opening process of the injector, multiple flow regimes occur: subsonic, transonic and supersonic. To cover the wide range of Mach numbers a compressible pressure-based solver is used. While the standard Pressure Implicit with Splitting of Operators (PISO) method is used for the coupling between velocity and pressure, a high-resolution non-oscillatory central scheme established by Kurganov and Tadmor calculates the convective fluxes. A blending function based on the local Mach- and CFL-number switches between the compressible and incompressible regimes of the developed model. As the considered operating points are well above the critical state of the used fluids, the ideal gas assumption is not valid anymore. For the real gas thermodynamics, the models based on the Soave-Redlich-Kwong equation of state were implemented. The caloric properties are corrected using a departure formalism, for the viscosity and the thermal conductivity the empirical correlation of Chung is used. For the injector geometry, the dimensions of a diesel injector were adapted. Simulations were performed using different nozzle and needle geometries and opening curves. It can be clearly seen that there is a significant influence of all three parameters.

Keywords: high pressure gas injection, hybrid solver, hydrogen injection, needle opening process, real-gas thermodynamics

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292 Salt-Induced Modulation in Biomass Production, Pigment Concentration, Ion Accumulation, Antioxidant System and Yield in Pea Plant

Authors: S. Noreen, S. Ahmad

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Salinity is one of the most important environmental factors that limit the production of crop plants to the greatest proportion than any other ones. Salt-induced changes in growth, pigment concentration, water status, malondialdehydes (MDA) and H₂O₂ content, enzymatic and non-enzymatic antioxidants, Na⁺, K⁺ content and yield attributes were examined in the glasshouse on ten pea (Pisum Sativum L.) accessions, namely ‘13240’, ‘18302’, ‘19666’, ‘19700’, ‘19776’, ‘19785’, ‘19788’, ‘20153’, ‘20155’, ‘26719’ were subjected to non-stress (0 mM NaCl) and salt stress (100 mM and150 mM NaCl) in pots containing sand medium. The results showed that salt stress at level150 mM substantially reduced biomass production, leaf water status, pigment concentration (chlorophyll ‘a’, ‘b’, ‘carotenoid content’ total chlorophyll), K⁺ content, quantum yield and yield attributes as compared to plants treated with 100 mM NaCl. Antioxidant enzymes, Catalase (CAT), Peroxidase (POD), Superoxide dismutase (SOD) and Ascorbate peroxidase (APX), proline content, total soluble protein, total amino acids, Malondialdehyde content (MDA), Hydrogen peroxide (H₂O₂) content and Na⁺ uptake markedly enhanced due to the influence of salt stress. On the basis of analyses (expressed as percent of control), of 10 accessions of pea plant, two were ranked as salt tolerant namely (‘19666’, ‘20153’), four were moderately tolerant namely (‘19700’, ‘19776’, ‘19785’, ‘20155’), and three were salt sensitive namely (‘13240’, ‘18302’, ‘26719’) at 150 mM NaCl level.

Keywords: antioxidant enzymes, ion uptake, pigment concentration, salt stress, yield attributes

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291 An Experimental Study on the Thermal Properties of Concrete Aggregates in Relation to Their Mineral Composition

Authors: Kyung Suk Cho, Heung Youl Kim

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The analysis of the petrologic characteristics and thermal properties of crushed aggregates for concrete such as granite, gneiss, dolomite, shale and andesite found that rock-forming minerals decided the thermal properties of the aggregates. The thermal expansion coefficients of aggregates containing lots of quartz increased rapidly at 573 degrees due to quartz transition. The mass of aggregate containing carbonate minerals decreased rapidly at 750 degrees due to decarboxylation, while its specific heat capacity increased relatively. The mass of aggregates containing hydrated silicate minerals decreased more significantly, and their specific heat capacities were greater when compared with aggregates containing feldspar or quartz. It is deduced that the hydroxyl group (OH) in hydrated silicate dissolved as its bond became loose at high temperatures. Aggregates containing mafic minerals turned red at high temperatures due to oxidation response. Moreover, the comparison of cooling methods showed that rapid cooling using water resulted in more reduction in aggregate mass than slow cooling at room temperatures. In order to observe the fire resistance performance of concrete composed of the identical but coarse aggregate, mass loss and compressive strength reduction factor at 200, 400, 600 and 800 degrees were measured. It was found from the analysis of granite and gneiss that the difference in thermal expansion coefficients between cement paste and aggregates caused by quartz transit at 573 degrees resulted in thermal stress inside the concrete and thus triggered concrete cracking. The ferromagnesian hydrated silicate in andesite and shale caused greater reduction in both initial stiffness and mass compared with other aggregates. However, the thermal expansion coefficient of andesite and shale was similar to that of cement paste. Since they were low in thermal conductivity and high in specific heat capacity, concrete cracking was relatively less severe. Being slow in heat transfer, they were judged to be materials of high heat capacity.

Keywords: crush-aggregates, fire resistance, thermal expansion, heat transfer

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290 Enhanced Production of Endo-β-1,4-Xylanase from a Newly Isolated Thermophile Geobacillus stearothermophilus KIBGE-IB29 for Prospective Industrial Applications

Authors: Zainab Bibi, Afsheen Aman, Shah Ali Ul Qader

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Endo-β-1,4-xylanases [EC 3.2.1.8] are one of the major groups of enzymes that are involved in degradation process of xylan and have several applications in food, textile and paper processing industries. Due to broad utility of endo-β-1,4-xylanase, researchers are focusing to increase the productivity of this hydrolase from various microbial species. Harsh industrial condition, faster reaction rate and efficient hydrolysis of xylan with low risk of contamination are critical requirements of industry that can be fulfilled by synthesizing the enzyme with efficient properties. In the current study, a newly isolated thermophile Geobacillus stearothermophilus KIBGE-IB29 was used in order to attain the maximum production of endo-1,4-β-xylanase. Bacterial culture was isolated from soil, collected around the blast furnace site of a steel processing mill, Karachi. Optimization of various nutritional and physical factors resulted the maximum synthesis of endo-1,4-β-xylanase from a thermophile. High production yield was achieved at 60°C and pH-6.0 after 24 hours of incubation period. Various nitrogen sources viz. peptone, yeast extract and meat extract improved the enzyme synthesis with 0.5%, 0.2% and 0.1% optimum concentrations. Dipotassium hydrogen phosphate (0.25%), potassium dihydrogen phosphate (0.05%), ammonium sulfate (0.05%) and calcium chloride (0.01%) were noticed as valuable salts to improve the production of enzyme. The thermophilic nature of isolate, with its broad pH stability profile and reduced fermentation time indicates its importance for effective xylan saccharification and for large scale production of endo-1,4-β-xylanase.

Keywords: geobacillus, optimization, production, xylanase

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289 Pull-Out Analysis of Composite Loops Embedded in Steel Reinforced Concrete Retaining Wall Panels

Authors: Pierre van Tonder, Christoff Kruger

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Modular concrete elements are used for retaining walls to provide lateral support. Depending on the retaining wall layout, these precast panels may be interlocking and may be tied into the soil backfill via geosynthetic strips. This study investigates the ultimate pull-out load increase, which is possible by adding varied diameter supplementary reinforcement through embedded anchor loops within concrete retaining wall panels. Full-scale panels used in practice have four embedded anchor points. However, only one anchor loop was embedded in the center of the experimental panels. The experimental panels had the same thickness but a smaller footprint (600mm x 600mm x 140mm) area than the full-sized panels to accommodate the space limitations of the laboratory and experimental setup. The experimental panels were also cast without any bending reinforcement as would typically be obtained in the full-scale panels. The exclusion of these reinforcements was purposefully neglected to evaluate the impact of a single bar reinforcement through the center of the anchor loops. The reinforcement bars had of 8 mm, 10 mm, 12 mm, and 12 mm. 30 samples of concrete panels with embedded anchor loops were tested. The panels were supported on the edges and the anchor loops were subjected to an increasing tensile force using an Instron piston. Failures that occurred were loop failures and panel failures and a mixture thereof. There was an increase in ultimate load vs. increasing diameter as expected, but this relationship persisted until the reinforcement diameter exceeded 10 mm. For diameters larger than 10 mm, the ultimate failure load starts to decrease due to the dependency of the reinforcement bond strength to the concrete matrix. Overall, the reinforced panels showed a 14 to 23% increase in the factor of safety. Using anchor loops of 66kN ultimate load together with Y10 steel reinforcement with bent ends had shown the most promising results in reducing concrete panel pull-out failure. The Y10 reinforcement had shown, on average, a 24% increase in ultimate load achieved. Previous research has investigated supplementary reinforcement around the anchor loops. This paper extends this investigation by evaluating supplementary reinforcement placed through the panel anchor loops.

Keywords: supplementary reinforcement, anchor loops, retaining panels, reinforced concrete, pull-out failure

Procedia PDF Downloads 195
288 EDTA Enhanced Plant Growth, Antioxidant Defense System, and Phytoextraction of Copper by Brassica napus L.

Authors: Ume Habiba, Shafaqat Ali, Mujahid Farid, Muhammad Bilal Shakoor

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Copper (Cu) is an essential micronutrient for normal plant growth and development, but in excess, it is also toxic to plants. The present study investigated the influence of ethylenediaminetetraacetic acid (EDTA) in enhancing Cu uptake and tolerance as well as the morphological and physiological responses of Brassica napus L. seedlings under Cu stress. Four-week-old seedlings were transferred to hydroponics containing Hoagland’s nutrient solution. After 2 weeks of transplanting, three levels (0, 50, and 100 μM) of Cu were applied with or without application of 2.5 mM EDTA and plants were further grown for 8 weeks in culture media. Results showed that Cu alone significantly decreased plant growth, biomass, photosynthetic pigments, and gas exchange characteristics. Cu stress also reduced the activities of antioxidants, such as superoxide dismutase (SOD), peroxidase (POD), ascorbate peroxidase (APX), and catalase (CAT) along with protein contents. Cu toxicity increased the concentration of reactive oxygen species (ROS) as indicated by the increased production of malondialdehyde (MDA) and hydrogen peroxide (H2O2) in both leaves and roots. The application of EDTA significantly alleviated Cu-induced toxic effects in B. napus, showing remarkable improvement in all these parameters. EDTA amendment increased the activity of antioxidant enzymes by decreasing the concentrations of MDA and H2O2 both in leaves and roots of B. napus. Although, EDTA amendment with Cu significantly increased Cu uptake in roots, stems, and leaves in decreasing order of concentration but increased the growth, photosynthetic parameters, and antioxidant enzymes. These results showed that the application of EDTA can be a useful strategy for phytoextraction of Cu by B. napus from contaminated soils.

Keywords: antioxidants, biomass, copper, EDTA, phytoextraction, tolerance

Procedia PDF Downloads 411
287 Thermal Decomposition Behaviors of Hexafluoroethane (C2F6) Using Zeolite/Calcium Oxide Mixtures

Authors: Kazunori Takai, Weng Kaiwei, Sadao Araki, Hideki Yamamoto

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HFC and PFC gases have been commonly and widely used as refrigerant of air conditioner and as etching agent of semiconductor manufacturing process, because of their higher heat of vaporization and chemical stability. On the other hand, HFCs and PFCs gases have the high global warming effect on the earth. Therefore, we have to be decomposed these gases emitted from chemical apparatus like as refrigerator. Until now, disposal of these gases were carried out by using combustion method like as Rotary kiln treatment mainly. However, this treatment needs extremely high temperature over 1000 °C. In the recent year, in order to reduce the energy consumption, a hydrolytic decomposition method using catalyst and plasma decomposition treatment have been attracted much attention as a new disposal treatment. However, the decomposition of fluorine-containing gases under the wet condition is not able to avoid the generation of hydrofluoric acid. Hydrofluoric acid is corrosive gas and it deteriorates catalysts in the decomposition process. Moreover, an additional process for the neutralization of hydrofluoric acid is also indispensable. In this study, the decomposition of C2F6 using zeolite and zeolite/CaO mixture as reactant was evaluated in the dry condition at 923 K. The effect of the chemical structure of zeolite on the decomposition reaction was confirmed by using H-Y, H-Beta, H-MOR and H-ZSM-5. The formation of CaF2 in zeolite/CaO mixtures after the decomposition reaction was confirmed by XRD measurements. The decomposition of C2F6 using zeolite as reactant showed the closely similar behaviors regardless the type of zeolite (MOR, Y, ZSM-5, Beta type). There was no difference of XRD patterns of each zeolite before and after reaction. On the other hand, the difference in the C2F6 decomposition for each zeolite/CaO mixtures was observed. These results suggested that the rate-determining process for the C2F6 decomposition on zeolite alone is the removal of fluorine from reactive site. In other words, the C2F6 decomposition for the zeolite/CaO improved compared with that for the zeolite alone by the removal of the fluorite from reactive site. HMOR/CaO showed 100% of the decomposition for 3.5 h and significantly improved from zeolite alone. On the other hand, Y type zeolite showed no improvement, that is, the almost same value of Y type zeolite alone. The descending order of C2F6 decomposition was MOR, ZSM-5, beta and Y type zeolite. This order is similar to the acid strength characterized by NH3-TPD. Hence, it is considered that the C-F bond cleavage is closely related to the acid strength.

Keywords: hexafluoroethane, zeolite, calcium oxide, decomposition

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286 In Silico Study of Antiviral Drugs Against Three Important Proteins of Sars-Cov-2 Using Molecular Docking Method

Authors: Alireza Jalalvand, Maryam Saleh, Somayeh Behjat Khatouni, Zahra Bahri Najafi, Foroozan Fatahinia, Narges Ismailzadeh, Behrokh Farahmand

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Object: In the last two decades, the recent outbreak of Coronavirus (SARS-CoV-2) imposed a global pandemic in the world. Despite the increasing prevalence of the disease, there are no effective drugs to treat it. A suitable and rapid way to afford an effective drug and treat the global pandemic is a computational drug study. This study used molecular docking methods to examine the potential inhibition of over 50 antiviral drugs against three fundamental proteins of SARS-CoV-2. METHODS: Through a literature review, three important proteins (a key protease, RNA-dependent RNA polymerase (RdRp), and spike) were selected as drug targets. Three-dimensional (3D) structures of protease, spike, and RdRP proteins were obtained from the Protein Data Bank. Protein had minimal energy. Over 50 antiviral drugs were considered candidates for protein inhibition and their 3D structures were obtained from drug banks. The Autodock 4.2 software was used to define the molecular docking settings and run the algorithm. RESULTS: Five drugs, including indinavir, lopinavir, saquinavir, nelfinavir, and remdesivir, exhibited the highest inhibitory potency against all three proteins based on the binding energies and drug binding positions deduced from docking and hydrogen-bonding analysis. Conclusions: According to the results, among the drugs mentioned, saquinavir and lopinavir showed the highest inhibitory potency against all three proteins compared to other drugs. It may enter laboratory phase studies as a dual-drug treatment to inhibit SARS-CoV-2.

Keywords: covid-19, drug repositioning, molecular docking, lopinavir, saquinavir

Procedia PDF Downloads 88
285 Carbon Blacks: A Broad Type of Carbon Materials with Different Electrocatalytic Activity to Produce H₂O₂

Authors: Alvaro Ramírez, Martín Muñoz-Morales, Ester López- Fernández, Javier Llanos, C. Ania

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Carbon blacks are value-added materials typically produced through the incomplete combustion or thermal decomposition of hydrocarbons. Traditionally, they have been used as catalysts in many different applications, but in the last decade, their potential in green chemistry has gained significant attention. Among them, the electrochemical production of H₂O₂ has attracted interest because of their properties as high oxidant capacity or their industrial interest as a bleaching agent. Carbon blacks are commonly used in this application in a catalytic ink that is drop-casted on supporting electrodes and acts as catalysts for the electrochemical production of H₂O₂ through oxygen reduction reaction (ORR). However, the different structural and electrochemical behaviors of each type of carbon black influence their applications. In this line, the term ‘carbon black’, has to be considered as a generic name that does not guarantee any physicochemical properties if any further description is mentioned. In fact, different specific surface area (SSA), surface functional groups, porous structure, and electro catalysts effect seem very important for electrochemical applications, and considerable differences were found during the analysis of four types of carbon blacks. Thus, the aim of this work is to evaluate the influence of SSA, porous structure, oxygen functional groups, and structural defects to differentiate among these carbon blacks (e.g. Vulcan XC72, Superior Graphite Co, Printex XE2, and Prolabo) for H₂O₂ production via ORR, using carbon paper as electrode support with improved selectivity and efficiency. Results indicate that the number and size of pores, along with surface functional groups, are key parameters that significantly affect the overall process efficiency.

Keywords: carbon blacks, oxygen reduction reaction, hydrogen peroxide, porosity, surface functional groups

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284 Advanced Phosphorus-Containing Polymer Materials towards Eco-Friendly Flame Retardant Epoxy Thermosets

Authors: Ionela-Daniela Carja, Diana Serbezeanu, Tachita Vlad-Bubulac, Corneliu Hamciuc

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Nowadays, epoxy materials are extensively used in ever more areas and under ever more demanding environmental conditions due to their remarkable combination of properties, light weight and ease of processing. However, these materials greatly increase the fire risk due to their flammability and possible release of toxic by-products as a result of their chemical composition which consists mainly from carbon and hydrogen atoms. Therefore, improving the fire retardant behaviour to prevent the loss of life and property is of particular concern among government regulatory bodies, consumers and manufacturers alike. Modification of epoxy resins with organophosphorus compounds, as reactive flame retardants or additives, is the key to achieving non-flammable advanced epoxy materials. Herein, a detailed characterization of fire behaviour for a series of phosphorus-containing epoxy thermosets is reported. A carefully designed phosphorus flame retardant additive was simply blended with a bifunctional bisphenol-A based epoxy resin. Further thermal cross-linking in the presence of various aminic hardeners led to eco-friendly flame retardant epoxy resins. The type of hardener, concentration of flame retardant additive, compatibility between the components of the mixture, char formation and morphology, thermal stability, flame retardant mechanisms were investigated. It was found that even a very low content of phosphorus introduced into the epoxy matrix increased the limiting oxygen index value to about 30%. In addition, the peak of the heat release rate value decreased up to 45% as compared to the one of the neat epoxy system. The main flame retardant mechanism was the condensed-phase one as revealed by SEM and XPS measurements.

Keywords: condensed-phase mechanism, eco-friendly phosphorus flame retardant, epoxy resin, thermal stability

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283 Evaluation of the Discoloration of Methyl Orange Using Black Sand as Semiconductor through Photocatalytic Oxidation and Reduction

Authors: P. Acosta-Santamaría, A. Ibatá-Soto, A. López-Vásquez

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Organic compounds in wastewaters coming from textile and pharmaceutical industry generated multiple harmful effects on the environment and the human health. One of them is the methyl orange (MeO), an azoic dye considered to be a recalcitrant compound. The heterogeneous photocatalysis emerges as an alternative for treating this type of hazardous compounds, through the generation of OH radicals using radiation and a semiconductor oxide. According to the author’s knowledge, catalysts such as TiO2 doped with metals show high efficiency in degrading MeO; however, this presents economic limitations on industrial scale. Black sand can be considered as a naturally doped catalyst because in its structure is common to find compounds such as titanium, iron and aluminum oxides, also elements such as zircon, cadmium, manganese, etc. This study reports the photocatalytic activity of the mineral black sand used as semiconductor in the discoloration of MeO by oxidation and reduction photocatalytic techniques. For this, magnetic composites from the mineral were prepared (RM, M1, M2 and NM) and their activity were tested through MeO discoloration while TiO2 was used as reference. For the fractions, chemical, morphological and structural characterizations were performed using Scanning Electron Microscopy with Energy Dispersive X-Ray (SEM-EDX), X-Ray Diffraction (XRD) and X-Ray Fluorescence (XRF) analysis. M2 fraction showed higher MeO discoloration (93%) in oxidation conditions at pH 2 and it could be due to the presence of ferric oxides. However, the best result to reduction process was using M1 fraction (20%) at pH 2, which contains a higher titanium percentage. In the first process, hydrogen peroxide (H2O2) was used as electron donor agent. According to the results, black sand mineral can be used as natural semiconductor in photocatalytic process. It could be considered as a photocatalyst precursor in such processes, due to its low cost and easy access.

Keywords: black sand mineral, methyl orange, oxidation, photocatalysis, reduction

Procedia PDF Downloads 383
282 Exergy Analysis of a Green Dimethyl Ether Production Plant

Authors: Marcello De Falco, Gianluca Natrella, Mauro Capocelli

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CO₂ capture and utilization (CCU) is a promising approach to reduce GHG(greenhouse gas) emissions. Many technologies in this field are recently attracting attention. However, since CO₂ is a very stable compound, its utilization as a reagent is energetic intensive. As a consequence, it is unclear whether CCU processes allow for a net reduction of environmental impacts from a life cycle perspective and whether these solutions are sustainable. Among the tools to apply for the quantification of the real environmental benefits of CCU technologies, exergy analysis is the most rigorous from a scientific point of view. The exergy of a system is the maximum obtainable work during a process that brings the system into equilibrium with its reference environment through a series of reversible processes in which the system can only interact with such an environment. In other words, exergy is an “opportunity for doing work” and, in real processes, it is destroyed by entropy generation. The exergy-based analysis is useful to evaluate the thermodynamic inefficiencies of processes, to understand and locate the main consumption of fuels or primary energy, to provide an instrument for comparison among different process configurations and to detect solutions to reduce the energy penalties of a process. In this work, the exergy analysis of a process for the production of Dimethyl Ether (DME) from green hydrogen generated through an electrolysis unit and pure CO₂ captured from flue gas is performed. The model simulates the behavior of all units composing the plant (electrolyzer, carbon capture section, DME synthesis reactor, purification step), with the scope to quantify the performance indices based on the II Law of Thermodynamics and to identify the entropy generation points. Then, a plant optimization strategy is proposed to maximize the exergy efficiency.

Keywords: green DME production, exergy analysis, energy penalties, exergy efficiency

Procedia PDF Downloads 256
281 Review of Numerical Models for Granular Beds in Solar Rotary Kilns for Thermal Applications

Authors: Edgar Willy Rimarachin Valderrama, Eduardo Rojas Parra

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Thermal energy from solar radiation is widely present in power plants, food drying, chemical reactors, heating and cooling systems, water treatment processes, hydrogen production, and others. In the case of power plants, one of the technologies available to transform solar energy into thermal energy is by solar rotary kilns where a bed of granular matter is heated through concentrated radiation obtained from an arrangement of heliostats. Numerical modeling is a useful approach to study the behavior of granular beds in solar rotary kilns. This technique, once validated with small-scale experiments, can be used to simulate large-scale processes for industrial applications. This study gives a comprehensive classification of numerical models used to simulate the movement and heat transfer for beds of granular media within solar rotary furnaces. In general, there exist three categories of models: 1) continuum, 2) discrete, and 3) multiphysics modeling. The continuum modeling considers zero-dimensional, one-dimensional and fluid-like models. On the other hand, the discrete element models compute the movement of each particle of the bed individually. In this kind of modeling, the heat transfer acts during contacts, which can occur by solid-solid and solid-gas-solid conduction. Finally, the multiphysics approach considers discrete elements to simulate grains and a continuous modeling to simulate the fluid around particles. This classification allows to compare the advantages and disadvantages for each kind of model in terms of accuracy, computational cost and implementation.

Keywords: granular beds, numerical models, rotary kilns, solar thermal applications

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280 Carbon Based Classification of Aquaporin Proteins: A New Proposal

Authors: Parul Johri, Mala Trivedi

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Major Intrinsic proteins (MIPs), actively involved in the passive transport of small polar molecules across the membranes of almost all living organisms. MIPs that specifically transport water molecules are named aquaporins (AQPs). The permeability of membranes is actively controlled by the regulation of the amount of different MIPs present but also in some cases by phosphorylation and dephosphorylation of the channel. Based on sequence similarity, MIPs have been classified into many categories. All of the proteins are made up of the 20 amino acids, the only difference is there in their orientations. Again all the 20 amino acids are made up of the basic five elements namely: carbon, hydrogen, oxygen, sulphur and nitrogen. These elements are responsible for giving the amino acids the properties of hydrophilicity/hydrophobicity which play an important role in protein interactions. The hydrophobic amino acids characteristically have greater number of carbon atoms as carbon is the main element which contributes to hydrophobic interactions in proteins. It is observed that the carbon level of proteins in different species is different. In the present work, we have taken a sample set of 150 aquaporins proteins from Uniprot database and a dynamic programming code was written to calculate the carbon percentage for each sequence. This carbon percentage was further used to barcode the aqauporins of animals and plants. The protein taken from Oryza sativa, Zea mays and Arabidopsis thaliana preferred to have carbon percentage of 31.8 to 35, whereas on the other hand sequences taken from Mus musculus, Saccharomyces cerevisiae, Homo sapiens, Bos Taurus, and Rattus norvegicus preferred to have carbon percentage of 31 to 33.7. This clearly demarks the carbon range in the aquaporin proteins from plant and animal origin. Hence the atom level analysis of protein sequences can provide us with better results as compared to the residue level comparison.

Keywords: aquaporins, carbon, dynamic prgramming, MIPs

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279 Unveiling the Reaction Mechanism of N-Nitroso Dimethyl Amine Formation from Substituted Hydrazine Derivatives During Ozonation: A Computational Study

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

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

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

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278 Quantum Chemical Calculations on Molecular Structure, Spectroscopy and Non-Linear Optical Properties of Some Chalcone Derivatives

Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

Procedia PDF Downloads 234
277 Design and Optimisation of 2-Oxoglutarate Dioxygenase Expression in Escherichia coli Strains for Production of Bioethylene from Crude Glycerol

Authors: Idan Chiyanzu, Maruping Mangena

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Crude glycerol, a major by-product from the transesterification of triacylglycerides with alcohol to biodiesel, is known to have a broad range of applications. For example, its bioconversion can afford a wide range of chemicals including alcohols, organic acids, hydrogen, solvents and intermediate compounds. In bacteria, the 2-oxoglutarate dioxygenase (2-OGD) enzymes are widely found among the Pseudomonas syringae species and have been recognized with an emerging importance in ethylene formation. However, the use of optimized enzyme function in recombinant systems for crude glycerol conversion to ethylene is still not been reported. The present study investigated the production of ethylene from crude glycerol using engineered E. coli MG1655 and JM109 strains. Ethylene production with an optimized expression system for 2-OGD in E. coli using a codon optimized construct of the ethylene-forming gene was studied. The codon-optimization resulted in a 20-fold increase of protein production and thus an enhanced production of the ethylene gas. For a reliable bioreactor performance, the effect of temperature, fermentation time, pH, substrate concentration, the concentration of methanol, concentration of potassium hydroxide and media supplements on ethylene yield was investigated. The results demonstrate that the recombinant enzyme can be used for future studies to exploit the conversion of low-priced crude glycerol into advanced value products like light olefins, and tools including recombineering techniques for DNA, molecular biology, and bioengineering can be used to allowing unlimited the production of ethylene directly from the fermentation of crude glycerol. It can be concluded that recombinant E.coli production systems represent significantly secure, renewable and environmentally safe alternative to thermochemical approach to ethylene production.

Keywords: crude glycerol, bioethylene, recombinant E. coli, optimization

Procedia PDF Downloads 279
276 Germany – Pakistan Relations (1960 – 2015): An Analytical Study

Authors: Wahid Sharif

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Germany is a country that is traditionally highly regarded in the countries of South Asia. The German people and German products are valued and generate a positive response in South Asia. The main objective of this research is to evaluate and analyze various dimensions of a Such Comparative Study of Geography (German & Pakistan). Basically, Germany is located in Central Europe; it has common borders with Denmark, the Netherlands, Belgium, Luxembourg, France, Switzerland, Austria, the Czech Republic and Poland, Its total area is around 356,854 sq km. Pakistan has a strategic geo-political location at the corridor of the world's major maritime oil supply lines and has close proximity to the resource and oil-rich Central Asian countries. Germany and Pakistan enjoy intimately cordial relations. Germany has taken large measures to aid the south Asian countries in its economic and governmental hardship. Commercial trade between Berlin and Islamabad has also been essential as Germany is Pakistan’s fourth largest trade partner, also Germany is home to 35,081 Pakistani immigrants overall, and the two nations have almost always had a friendly bond. The aim of this research is to initiate fruitful discussions about appropriate strategies and actions in the face of the economic and geopolitical challenges faced by Pakistan and the role that societies of each country can play in assisting the region in overcoming its problems. The research would aim to serve as a facilitator for developing collaborative research projects between different institutions and disciplines in the Germany and Pakistan institutions. This is important, as the issues of poverty, illiteracy, unemployment and social inequities need to be understood properly. Though geographically far apart from each other and not having gone through the experience that the Asian states had undergone in their relations with the Portuguese, Dutch, French and English. Pakistan and Germany did not have to forget any unpleasant memories of a colonial past. On the contrary, the freedom fighters of the Indo-Pak subcontinent did not make secret of their sympathy-nay-admiration for Germany, which, though defeated in World War I and World War II by Anglo-French and Anglo-American blocs respectively, had shaken the British and French empires to their foundation in the protracted wars.

Keywords: relations, cultural, socio economic, bilateral agreement

Procedia PDF Downloads 38