Search results for: Bond

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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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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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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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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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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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

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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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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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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

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Authors: Sisaynew Tesfaw Admassu

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The strengthening of timber beams can be necessary for several reasons including the increase of live loads (possible in a historical building for a change of destination of use or upgrading to meet new requirements), the reduction of the resistant cross-sections following deterioration (attacks of biological agents such as fungi, and insects) or traumatic events (fires) and the excess of deflection in the members. The main purpose of strengthening an element is not merely to repair it, but also to prevent and minimize the appearance of future problems. This study did an experimental investigation on the behavior of reference and strengthened solid timber beams. The strengthening materials used in this study were CSM-450 glass fiber and steel materials for both flexural and shear strengthening techniques. Twenty-two solid timber beams of Juniperus procera (TID) species with the dimensions of 60 x 90 x 780 mm were used in the present study. The binding material to bond the strengthening materials with timber was general-purpose resin with Luperox® K10 MEKP catalyst. Three beams were used as control beams (unstrengthen beams) while the remaining nineteen beams were strengthened using the strengthening materials for flexure and shear. All the beams were tested for three points loading to failure by using a Universal Testing Machine, UTM-600kN machine. The experimental results showed that the strengthened beams performed better than the unstrengthen beams. The experimental result of flexural strengthened beams showed that the load-bearing capacity of strengthened beams increased between 16.34 – 42.55%. Four layers of Glass Fiber Reinforced polymer on the tension side of the beams was shown to be the most effective way to enhance load-bearing capacity. The strengthened beams also have an enhancement in their flexural stiffness. The stiffness of flexural strengthened beams was increased between 1.18 – 65.53% as compared to the control beams. The highest increment in stiffness has occurred on beams strengthened using 2x60 mm steel plates. The shear-strengthened beams showed a relatively small amount of performance as compared to flexural-strengthened beams; the reason is that the beams are sufficient for shear. The polyester resin used in the experimental work showed good performance in bonding agents between materials. The resin showed more effectiveness in GFRP materials than steel materials.

Keywords: heritage structures, strengthening, stiffness, adhesive, polyester resin, steel plates

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Authors: Samantha Burns, Melissa Brown, Judith Rankin

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Background: As a specialised intervention, NEWPIP provides a service which supports both parents and their babies from conception to two years, who are experiencing issues which may affect the quality of their relationship and development of the infant. This evaluation of the NEWPIP approach was undertaken in response to the need for rich, in-depth data to understand the lived experiences of the parents who experienced the service to improve the service. NEWPIP is currently one of 34 specialised parent–infant relationship teams across England. This evaluation contributes to increasing understanding of the impact and effectiveness of this specialised service to inform future practice. Aim: The aim of this evaluation was to explore the perspectives and experiences of parents or caregivers (service users), to assess the impact of the NEWPIP service on the parents themselves and the relationship with their baby. Methods: The exploratory nature of the aim and focus on service users’ experience and perspectives provided scope for a qualitative approach for this evaluation. This consisted of 10 semi-structured interviews with parents who had received the service within the last two years. Recruitment involved both purposive and convenience sampling. The interviews took place between February 2021 – March 2021, lasting between 30-90 minutes and were guided by open-ended questions from a topic guide. The interviews adopted a narrative approach to enable the parents to share their lived experiences. The researchers transcribed the interviews and analysed the data thematically by using a coding method which is grounded in the data. Results: The analysis and findings from the data gathered illuminated an approach which supports parents to build a better bond with their baby and provides a safe space for parents to heal through their relationships. While the parents shared their experiences, the interviews were intended to receive feedback, so questions were asked about what could be improved and what recommendations could be offered to Children North East. Guided by the voice of the parents, this evaluation provides recommendations to support the future of the NEWPIP approach. Conclusions: The NEWPIP approach appears to successfully provide early and flexible support for new parents, increasing a parent’s confidence in their ability to not only cope but thrive as a new parent.

Keywords: maternal health, mental health, parent infant relationship, therapy

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Authors: Arpit Kumar Shrivastava, Subrat Kumar, Rajani Kanta Mohapatra, Priyadarshi Soumyaranjan Sahu

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Computational approaches to predict structure, function and other biological characteristics of proteins are becoming more common in comparison to the traditional methods in drug discovery. Cryptosporidiosis is a major zoonotic diarrheal disease particularly in children, which is caused primarily by Cryptosporidium hominis and Cryptosporidium parvum. Currently, there are no vaccines for cryptosporidiosis and recommended drugs are not effective. With the availability of complete genome sequence of C. hominis, new targets have been recognized for the development of effective and better drugs and/or vaccines. We identified a unique hypothetical epitopic protein in C. hominis genome through BLASTP analysis. A 3D model of the hypothetical protein was generated using I-Tasser server through threading methodology. The quality of the model was validated through Ramachandran plot by PROCHECK server. The functional annotation of the hypothetical protein through DALI server revealed structural similarity with human Transportin 3. Phylogenetic analysis for this hypothetical protein also showed C. hominis hypothetical protein (CUV04613) was the closely related to human transportin 3 protein. The 3D protein model is further subjected to virtual screening study with inhibitors from the Zinc Database by using Dock Blaster software. Docking study reported N-(3-chlorobenzyl) ethane-1,2-diamine as the best inhibitor in terms of docking score. Docking analysis elucidated that Leu 525, Ile 526, Glu 528, Glu 529 are critical residues for ligand–receptor interactions. The molecular dynamic simulation was done to access the reliability of the binding pose of inhibitor and protein complex using GROMACS software at 10ns time point. Trajectories were analyzed at each 2.5 ns time interval, among which, H-bond with LEU-525 and GLY- 530 are significantly present in MD trajectories. Furthermore, antigenic determinants of the protein were determined with the help of DNA Star software. Our study findings showed a great potential in order to provide insights in the development of new drug(s) or vaccine(s) for control as well as prevention of cryptosporidiosis among humans and animals.

Keywords: cryptosporidium hominis, hypothetical protein, molecular docking, molecular dynamics simulation

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Authors: Allam Srinivasa Rao, Ch. Annapurna Devi, G. Vijaya Prakash

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A new-fangled series of white light emitting 1 mol% of Dy3+ ions doped Single-Alklai and Mixed-Alkai fluoro tungstunate tellurite glasses have been prepared using melt quenching technique and their spectroscopic behaviour was investigated by studying XRD, optical absorption, photoluminescence and lifetime measurements. The bonding parameter studies reveal the ionic nature of the Dy-O bond in the present glasses. From the absorption spectra, the Judd–Ofelt (J-O) intensity parameters have been determined which are used to explore the nature of bonding and symmetry orientation of the Dy–ligand field environment. The evaluated J-O parameters (Ω_4>Ω_2>Ω_6) for all the glasses are following the same trend. The photoluminescence spectra of all the glasses exhibit two intensified peaks in blue and Yellow regions corresponding to the transitions 4F9/2→6H15/2 (483 nm) and 4F9/2→6H13/2 (575 nm) respectively. From the photoluminescence spectra, it is observed that the luminescence intensity is maximum for Dy3+ ion doped potassium combination of fluoro tungstunate tellurite glass (TeWK: 1Dy). The J-O intensity parameters have been used to determine the various radiative properties for the different emission transitions from the 4F9/2 fluorescent level. The highest emission cross-section and branching ratio values observed for the 4F9/2→6H15/2 and 4F9/2→6H13/2 transitions suggest the possible laser action in the visible region from these glasses. By using the experimental lifetimes (τ_exp) measured from the decay spectral features and radiative lifetimes (τ_R), the quantum efficiencies (η) for all the glasses have been evaluated. Among all the glasses, the potassium combined fluoro tungstunate tellurite (TeWK:1Dy) glass has the highest quantum efficiency (94.6%). The CIE colour chromaticity coordinates (x, y), (u, v), colour correlated temperature (CCT) and Y/B ratio were also estimated from the photoluminescence spectra for different compositions of glasses. The (x, y) and (u, v) chromaticity colour coordinates fall within the white light region and the white light can be tuned by varying the composition of the glass. From all these studies, we are suggesting that the 1 mol% of Dy3+ ions doped TeWK glass is more suitable for lasing and White-LED applications.

Keywords: dysprosium, Judd-Ofelt parameters, photo luminescence, tellurite glasses

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Authors: Jun Sun, Tsz Tin Yu, Maryam Mirabediny, Matthew Lee, Adele Jones, Denis M. O’Carroll, Michael J. Manefield, Björn Åkermark, Biswanath Das, Naresh Kumar

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Reductive defluorination has emerged as a sustainable approach to clean water from Per and polyfluoroalkyl substances (PFASs), also known as forever organic containments. For last few decades, nano zero valent metals (nZVMs) have been intensively applied in the reductive remediation of groundwater contaminated with chlorinated organic compounds due to its low redox potential, easy application, and low production cost. However, there is inadequate information on the effective reductive defluorination of linear or branched PFAS using nZVMs as reductants because of the lack of suitable catalysts. CoII-5,10,15,20-Tetraphenyl-21H,23H-porphyrin (CoTPP) has been recently reported for effective catalyzing reductive defluorination of branched (br-) perfluorooctane sulfonate (PFOS) by using TiIII citrate as reductant. However, the low water solubility of CoTPP limited its applicability. Here, we explored a series of structurally related soluble cobalt porphyrin catalysts based on our previously reported best performing CoTPP. All soluble porphyrins [[meso-tetra(4-carboxyphenyl)porphyrinato]cobalt(III)]Cl·₇H₂O (CoTCPP), [[meso-tetra(4-sulfonatophenyl) porphyrinato]cobalt(III)]·9H2O (CoTPPS), and [[meso-tetra(4-N-methylpyridyl) porphyrinato]cobalt(II)](I)₄·₄H₂O (CoTMpyP) displayed better defluorination efficiencies than CoTPP. Especially, CoTMpyP presented the best defluorination efficiency for br-PFOS (94 %), branched perfluorooctanoic acid (PFOA) (89 %), and 3,7-Perfluorodecanoic acid (PFDA) (60 %) after 1 day at 70 0C. CoTMpyP-nZn0 system showed 88-164 times higher defluorination rate than VB12-nZn0 system in terms of all investigated br-PFASs. The CoTMpyP-nZn0 also performed effectively at room temperature, demonstrating the potential prospect for in-situ reductive systems. Based on the analysis of the intermediate products, the calculated bond dissociation energies (BDEs) and possible first interaction between CoTMpyP and PFAS, degradation pathways of 3,7-PFDA and 6-PFOS are proposed.

Keywords: cationic, soluble porphyrin, cobalt, vitamin b12, pfas, reductive defluorination

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Authors: Ayesha Sanjana Kawser Parsha

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S-acylation is an irreversible bond in which cysteine residues are linked to fatty acids palmitate (74%) or stearate (22%), either at the COOH or NH2 terminal, via a thioester linkage. There are several experimental methods that can be used to identify the S-palmitoylation site; however, since they require a lot of time, computational methods are becoming increasingly necessary. There aren't many predictors, however, that can locate S- palmitoylation sites in Arabidopsis Thaliana with sufficient accuracy. This research is based on the importance of building a better prediction tool. To identify the type of machine learning algorithm that predicts this site more accurately for the experimental dataset, several prediction tools were examined in this research, including the GPS PALM 6.0, pCysMod, GPS LIPID 1.0, CSS PALM 4.0, and NBA PALM. These analyses were conducted by constructing the receiver operating characteristics plot and the area under the curve score. An AI-driven deep learning-based prediction tool has been developed utilizing the analysis and three sequence-based input data, such as the amino acid composition, binary encoding profile, and autocorrelation features. The model was developed using five layers, two activation functions, associated parameters, and hyperparameters. The model was built using various combinations of features, and after training and validation, it performed better when all the features were present while using the experimental dataset for 8 and 10-fold cross-validations. While testing the model with unseen and new data, such as the GPS PALM 6.0 plant and pCysMod mouse, the model performed better, and the area under the curve score was near 1. It can be demonstrated that this model outperforms the prior tools in predicting the S- palmitoylation site in the experimental data set by comparing the area under curve score of 10-fold cross-validation of the new model with the established tools' area under curve score with their respective training sets. The objective of this study is to develop a prediction tool for Arabidopsis Thaliana that is more accurate than current tools, as measured by the area under the curve score. Plant food production and immunological treatment targets can both be managed by utilizing this method to forecast S- palmitoylation sites.

Keywords: S- palmitoylation, ROC PLOT, area under the curve, cross- validation score

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Authors: Laura Salvia Diaz Silvarrey, Anh Phan

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Municipal Plastic Waste (MPW) comprises a mixture of thermoplastics such as high and low density polyethylene (HDPE and LDPE), polypropylene (PP), polystyrene (PS) and polyethylene terephthalate (PET). Recycling rate of these plastics is low, e.g. only 27% in 2013. The remains were incinerated or disposed in landfills. As MPW generation increases approximately 5% per annum, MPW management technologies have to be developed to comply with legislation . Pyrolysis, thermochemical decomposition, provides an excellent alternative to convert MPW into valuable resources like fuels and chemicals. Most studies on waste plastic kinetics only focused on HDPE and LDPE with a simple assumption of first order decomposition, which is not the real reaction mechanism. The aim of this study was to develop a kinetic study for each of the polymers in the MPW mixture using thermogravimetric analysis (TGA) over a range of heating rates (5, 10, 20 and 40°C/min) in N2 atmosphere and sample size of 1 – 4mm. A model-free kinetic method was applied to quantify the activation energy at each level of conversion. Kissinger–Akahira–Sunose (KAS) and Flynn–Wall–Ozawa (FWO) equations jointly with Master Plots confirmed that the activation energy was not constant along all the reaction for all the five plastic studied, showing that MPW decomposed through a complex mechanism and not by first-order kinetics. Master plots confirmed that MPW decomposed following a random scission mechanism at conversions above 40%. According to the random scission mechanism, different radicals are formed along the backbone producing the cleavage of bonds by chain scission into molecules of different lengths. The cleavage of bonds during random scission follows first-order kinetics and it is related with the conversion. When a bond is broken one part of the initial molecule becomes an unsaturated one and the other a terminal free radical. The latter can react with hydrogen from and adjacent carbon releasing another free radical and a saturated molecule or reacting with another free radical and forming an alkane. Not every time a bonds is broken a molecule is evaporated. At early stages of the reaction (conversion and temperature below 40% and 300°C), most products are not short enough to evaporate. Only at higher degrees of conversion most of cleavage of bonds releases molecules small enough to evaporate.

Keywords: kinetic, municipal plastic waste, pyrolysis, random scission

Procedia PDF Downloads 327

Authors: Rossella Marzullo

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Family plays a central role in the Calabrian criminal organization, which draws its strength from blood ties and gender stereotypes that still impose a strong verticalization of intra-family relationships for the benefit of men. However, female figures are of great importance in the organizational structure of the 'Ndrangheta families, despite the fact that they appear to be formally suffocated by the culture of gender subordination still strongly present in the archaic world of criminal organizations. And this is so much true that over time, the women of the 'Ndrangheta have added to the function of ‘internal containment’, the increasingly explicit function of intermediaries in the ‘external’ activities of the clan. But what happens in the 'Ndrangheta if women break the bond and decide to speak? The results are shocking. When a woman starts talking to ask the institutions for help, the system ‘goes crazy’, because the woman is considered the means of consolidating and transmitting family codes: she educates, forges, holds the structure together. If a woman from the 'Ndrangheta decides to speak out and get out of the family bottlenecks of the clan, she does not exclusively destroy the family; she destroys the system. This happens because, while not playing the same roles as men within organizations, women carry out support activities as intermediaries for the circulation of communications, thus ensuring the operability of the gang in practice and on a daily basis. Crossing the border means breaking the bonds of belonging, thus questioning one's own identity and reconstructing it according to other points of reference. How much these disruptive choices are feared by the men of the 'Ndrangheta has been seen in the dramatic stories of Lea Garofalo and Maria Concetta Cacciola: the fear of the breaking of the family pact, of the earthquake that arises from within, has marked their fate of death, useful both to stop the judicial action and to recompose the organization's estate under the aegis of terror. With physical, psychological violence, underhanded torture, and moral blackmail, the men of the mafia family tried to heal the shock caused by the voices of women, relying on violence and yet another attempt to subordinate them. This proves that the 'Ndrangheta is really afraid of them. The female voices of the 'Ndrangheta, who have shaken a consolidated and considered intangible system, represent the anti-'ndrangheta par excellence; in their choices, there is an even stronger desire to break with the mafia world.

Keywords: families, gender, ‘Ndrangheta, stereotypes

Procedia PDF Downloads 99

Authors: Igor Jerkovic

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Owing to the attractive sensory properties and low odour thresholds, norisoprenoids (degraded carotenoid-like structures with 3,5,5-trimethylcyclohex-2-enoic unit) have been identified as aroma contributors in a number of different matrices. C₁₃-Norisoprenoids have been found among volatile organic compounds of various honey types as well as C₉//C₁₀-norisoprenoids or C₁₄/C₁₅-norisoprenoids. Besides degradation of abscisic acid (which produces, e.g., dehydrovomifoliol, vomifoliol, others), the cleavage of the C(9)=C(10) bond of other carotenoid precursors directly generates nonspecific C₁₃-norisoprenoids such as trans-β-damascenone, 3-hydroxy-trans-β-damascone, 3-oxo-α-ionol, 3-oxo-α-ionone, β-ionone found in various honey types. β-Damascenone and β-ionone smelling like honey, exhibit the lowest odour threshold values of all C₁₃-norisoprenoids. The presentation is targeted on two uncommon C₁₃-norisoprenoids in the honey flavor that could be used as specific or nonspecific chemical markers of the botanical origin. Namely, after screening of different honey types, the focus was directed on Centaruea cyanus L. and Allium ursinum L. honey. The samples were extracted by headspace solid-phase microextraction (HS-SPME) and ultrasonic solvent extraction (USE) and the extracts were analysed by gas chromatography and mass spectrometry (GC-MS). SPME fiber with divinylbenzene/carboxen/polydimethylsiloxane (DVB/CAR/PDMS) coating was applied for the research of C. cyanus honey headspace and predominant identified compound was 3,4-dihydro-3-oxoedulan (2,5,5,8a-tetramethyl-2,3,5,6,8,8a-hexahydro-7H-chromen-7-one also known as 2,3,5,6,8,8a-hexahydro-2,5,5,8a-tetramethyl-7H-1-benzo-pyran-7-one). The oxoedulan structure contains epoxide and it is more volatile in comparison with its hydroxylated precursors. This compound has not been found in other honey types and can be considered specific for C. cyanus honey. The dichloromethane extract of A. ursinum honey contained abundant (E)-4-(r-1',t-2',c-4'-trihydroxy-3',6',6'-trimethylcyclohexyl)-but-3-en-2-one that was previously isolated as dominant substance from the ether extracts of New Zealand thyme honey. Although a wide variety of degraded carotenoid-like substances have been identified from different honey types, this appears to be rare situation where 3,4-dihydro-3-oxoedulan and (E)-4-(r-1',t-2',c-4'-trihydroxy-3',6',6'-trimethylcyclohexyl)-but-3-en-2-one have been found that is of great importance for chemical fingerprinting and identification of the chemical biomarkers that can complement the pollen analysis as the major method for the honey classification.

Keywords: 3, 4-dihydro-3-oxoedulan, (E)-4-(r-1', t-2', c-4'-trihydroxy-3', 6', 6'-trimethylcyclohexyl)-but-3-en-2-one, honey flavour, C₁₃-norisoprenoids

Procedia PDF Downloads 293

Authors: Jennifer Cuellar, Angie L. Parada, Kevin N. S. Chacon, Sol M. Mejia

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The purification of bio-ethanol through distillation methods is an unresolved issue at the biofuel industry because of the ethanol-water azeotrope formation, which increases the steps of the purification process and subsequently increases the production costs. Therefore, understanding the mixture nature at the molecular level could provide new insights for improving the current methods and/or designing new and more efficient purification methods. For that reason, the present study focuses on the evaluation and analysis of (ethanol)₉-water heterodecamers, as the systems with the minimum molecular proportion that represents the azeotropic concentration (96 %m/m in ethanol). The computational modelling was carried out with B3LYP-D3/6-311++G(d,p) in Gaussian 09. Initial explorations of the potential energy surface were done through two methods: annealing simulated runs and molecular dynamics trajectories besides intuitive structures obtained from smaller (ethanol)n-water heteroclusters, n = 7, 8 and 9. The energetic order of the seven stable heterodecamers determines the most stable heterodecamer (Hdec-1) as a structure forming a bicyclic geometry with the O-H---O hydrogen bonds (HBs) where the water is a double proton donor molecule. Hdec-1 combines 1 water molecule and the same quantity of every ethanol conformer; this is, 3 trans, 3 gauche 1 and 3 gauche 2; its abundance is 89%, its decamerization energy is -80.4 kcal/mol, i.e. 13 kcal/mol most stable than the less stable heterodecamer. Besides, a way to understand why methanol does not form an azeotropic mixture with water, analogous systems ((ethanol)10, (methanol)10, and (methanol)9-water)) were optimized. Topologic analysis of the electron density reveals that Hec-1 forms 33 weak interactions in total: 11 O-H---O, 8 C-H---O, 2 C-H---C hydrogen bonds and 12 H---H interactions. The strength and abundance of the most unconventional interactions (H---H, C-H---O and C-H---O) seem to explain the preference of the ethanol for forming heteroclusters instead of clusters. Besides, O-H---O HBs present a significant covalent character according to topologic parameters as the Laplacian of electron density and the relationship between potential and kinetic energy densities evaluated at the bond critical points; obtaining negatives values and values between 1 and 2, for those two topological parameters, respectively.

Keywords: ADMP, DFT, ethanol-water azeotrope, Grimme dispersion correction, simulated annealing, weak interactions

Procedia PDF Downloads 87

Authors: G. Krishnamoorthy, S. Anandhakumar

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The effect of D-Lysine (D-Lys) on collagen with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide(EDC)/N-hydroxysuccinimide(NHS) initiated cross linking using experimental and modelling tools are evaluated. The results of the Coll-D-Lys-EDC/NHS scaffold also indicate an increase in the tensile strength (TS), percentage of elongation (% E), denaturation temperature (Td), and decrease the decomposition rate compared to L-Lys-EDC/NHS. Scanning electron microscopic (SEM) and atomic force microscopic (AFM) analyses revealed a well ordered with properly oriented and well-aligned structure of scaffold. The D-Lys stabilizes the scaffold against degradation by collagenase than L-Lys. The cell assay showed more than 98% fibroblast viability (NIH3T3) and improved cell adhesions, protein adsorption after 72h of culture when compared with native scaffold. Cell attachment after 74h was robust, with cytoskeletal analysis showing that the attached cells were aligned along the fibers assuming a spindle-shape appearance, despite, gene expression analyses revealed no apparent alterations in mRNA levels, although cell proliferation was not adversely affected. D-Lysine (D-Lys) plays a pivotal role in the self-assembly and conformation of collagen fibrils. The D-Lys assisted EDC/NHS initiated cross-linking induces the formation of an carboxamide by the activation of the side chain -COOH group, followed by aminolysis of the O-iso acylurea intermediates by the -NH2 groups are directly joined via an isopeptides bond. This leads to the formation of intra- and inter-helical cross links. Modeling studies indicated that D-Lys bind with collagen-like peptide (CLP) through multiple H-bonding and hydrophobic interactions. Orientational changes in collagenase on CLP-D-Lys are observed which may decrease its accessibility to degradation and stabilize CLP against the action of the former. D-Lys has lowest binding energy and improved fibrillar-assembly and staggered alignment without the undesired structural stiffness and aggregations. The proteolytic machinery is not well equipped to deal with Coll-D-Lys than Coll-L-Lys scaffold. The information derived from the present study could help in designing collagenolytically stable heterochiral collagen based scaffold for biomedical applications.

Keywords: collagen, collagenase, collagen like peptide, D-lysine, heterochiral collagen scaffold

Procedia PDF Downloads 368

Authors: Richa Dhingra, Monika, Manav Malhotra, Tilak Raj Bhardwaj, Neelima Dhingra

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5-Alpha-reductases (5AR), a membrane bound, NADPH dependent enzyme and convert male hormone testosterone (T) into more potent androgen dihydrotestosterone (DHT). DHT is the required for the development and function of male sex organs, but its overproduction has been found to be associated with physiological conditions like Benign Prostatic Hyperplasia (BPH). Thus the inhibition of 5ARs could be a key target for the treatment of BPH. In present study, 2D and 3D Quantitative Structure Activity Relationship (QSAR) pharmacophore models have been generated for 5AR based on known inhibitory concentration (IC₅₀) values with extensive validations. The four featured 2D pharmacophore based PLS model correlated the topological interactions (–OH group connected with one single bond) (SsOHE-index); semi-empirical (Quadrupole2) and physicochemical descriptors (Mol. wt, Bromines Count, Chlorines Count) with 5AR inhibitory activity, and has the highest correlation coefficient (r² = 0.98, q² =0.84; F = 57.87, pred r² = 0.88). Internal and external validation was carried out using test and proposed set of compounds. The contribution plot of electrostatic field effects and steric interactions generated by 3D-QSAR showed interesting results in terms of internal and external predictability. The well validated 2D Partial Least Squares (PLS) and 3D k-nearest neighbour (kNN) models were used to search novel 5AR inhibitors with different chemical scaffold. To gain more insights into the molecular mechanism of action of these steroidal derivatives, molecular docking and in silico absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Studies have revealed the hydrophobic and hydrogen bonding of the ligand with residues Alanine (ALA) 63A, Threonine (THR) 60A, and Arginine (ARG) 456A of 4AT0 protein at the hinge region. The results of QSAR, molecular docking, in silico ADME studies provide guideline and mechanistic scope for the identification of more potent 5-Alpha-reductase inhibitors (5ARI).

Keywords: 5α-reductase inhibitor, benign prostatic hyperplasia, ligands, molecular docking, QSAR

Procedia PDF Downloads 137

Authors: Ogbonna Anyanwu

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Language attrition describes the non-pathological decrease in language that had previously been acquired by an individual. It can affect some aspects of a language use or all aspects of a language use. The Igbo language, (despite its status as one of the major Nigerian languages) based on recent studies is fast losing its population of first generation speakers and therefore, increasingly becoming endangered and may be heading to extinction as warned by UNESCO if there are no conscious efforts to reverse the situation. The present paper, which contributes to the Igbo endangerment studies, examines the attrition of an aspect of the Igbo language use and practice: the indigenous Igbo wives’ pet names. It surveys the level of attrition of indigenous Igbo wives’ pet names; names which Igbo married men christen their wives upon marriage. The wives’ pet names under investigation here are specifically those which a husband traditionally christens his wife to reflect the intimate marital bond between them and also to extol his wife as an integral part of him. These pet names morphologically, are always suffixed with the compound morpheme diya which is translated as 'her husband' as in enyidiya 'her husband’s friend', obidiya 'her husband’s heart', ahudiya 'her husband’s body', ugwudiya 'her husband’s honour’, etc. The data for the study were collected through questionnaire, and oral interview from 300 male and 100 female respondents of different age groups who are married, indigenous Igbo speakers and are resident in the study areas (two Local Government Areas from two different Senatorial Zones in Abia and Imo States, south-eastern, Nigeria). Findings from the study show almost a total attrition of the Igbo indigenous wives’ pet names under study across the different age groups. For the respondents within the age group of 25-54 years, there is no more christening and bearing of the indigenous Igbo wives’ pet names by men and women respectively. This age group gives and bears pet names which the group members feel are contemporary and in line with modernity. This is a piece of evidence that the Igbo indigenous pet names’ use and practice are no longer part of the lifestyle of this group of respondents and therefore, they cannot transmit such names to their own children. For the respondents within the age group of 55-74 years, the indigenous Igbo wives’ pet names are also fading fast with less than 20% retention within the age group of 65-74 years with very few traces within the group of 55-64 years. These findings are further evidence that this aspect of Igbo language use and culture is severely threatened and may be on the verge of being lost. The loss of this aspect of the Igbo language or any aspect of the language has huge implications for the gradual and steady endangerment of the language as predicted by UNESCO.

Keywords: attrition, endangerment, practice, Igbo

Procedia PDF Downloads 179

Authors: Raúl García de la Cruz

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In the state of Hidalgo and to the vicinity to the state of Mexico, there is a network of people who also share a valley bordered by hills with agave landscape of cacti and shared a bond of building traditions inherited from pre-Hispanic times and according to their material resources, habits and needs have been adapted in time. Weather has played an important role in the way buildings and roofs are constructed. Throughout the centuries, the population has developed very sophisticated building techniques like the flat roof, made out of a layer of earth; that is usually identified as belonging to architecture of the desert, but it can also be found in other climates, such as semi-arid and even template climates. It is an example of a constructive logic applied efficiently to various cultures proving its thermal isolation. So far it has done a review and analysis of the use of the roof in different areas, from pre-Hispanic architecture to traditional Moroccan architecture , finding great similarities in the elements of the system to be incorporated into the contemporary architecture. The rescue of a lore that dissolves with the changing environment, depends in principle on the links created towards the use of environmental resources as the anchor of the people to retain and preserve a building tradition which has viability deep league with the possibility of obtaining the raw material from the immediate environment. The objective of the research is the documentation of existing earth flat roofs in the state of Hidalgo and Mexico, as evidence of the importance of constructive system and its historical value in the area, considering its environmental, social aspects, also understanding the process of transformation of public housing at the time replaced the traditional techniques for industrial materials on a path towards urbanization. So far it has done a review and analysis of the use of the roof in different areas, from pre-Hispanic architecture to traditional Moroccan architecture, finding great similarities in the elements of the system to be incorporated into the contemporary architecture. The rescue of a lore that dissolves with the changing environment, depends in principle on the links created towards the use of environmental resources as the anchor of the people to retain and preserve a building tradition which has viability deep league with the possibility of obtaining the raw material from the immediate environment.

Keywords: earth roof, low impact building system, sustainable architecture, vernacular architecture

Procedia PDF Downloads 431

Authors: K. L. Pan, M. B. Chang

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Nitrogen oxides (NOₓ) is regarded as one of the most important air pollutants. It not only causes adverse environmental effects but also harms human lungs and respiratory system. As a post-combustion treatment, selective catalytic reduction (SCR) possess the highest NO removal efficiency ( ≥ 85%), which is considered as the most effective technique for removing NO from gas streams. However, injection of reducing agent such as NH₃ is requested, and it is costly and may cause secondary pollution. Reduction of NO with carbon monoxide (CO) as reducing agent has been previously investigated. In this process, the key step involves the NO adsorption and dissociation. Also, the high performance mainly relies on the amounts of oxygen vacancy on catalyst surface and redox ability of catalyst, because oxygen vacancy can activate the N-O bond to promote its dissociation. Additionally, perfect redox ability can promote the adsorption of NO and oxidation of CO. Typically, noble metals such as iridium (Ir), platinum (Pt), and palladium (Pd) are used as catalyst for the reduction of NO with CO; however, high cost has limited their applications. Recently, transition metal oxides have been investigated for the reduction of NO with CO, especially CuₓOy, CoₓOy, Fe₂O₃, and MnOₓ are considered as effective catalysts. However, deactivation is inevitable as oxygen (O₂) exists in the gas streams because active sites (oxygen vacancies) of catalyst are occupied by O₂. In this study, Cu-Ce-Fe-Co is prepared and supported on activated carbon by impregnation method to form 10% wt. Cu-Ce-Fe-Co/activated carbon catalyst. Generally, addition of activated carbon on catalyst can bring several advantages: (1) NO can be effectively adsorbed by interaction between catalyst and activated carbon, resulting in the improvement of NO removal, (2) direct NO decomposition may be achieved over carbon associated with catalyst, and (3) reduction of NO could be enhanced by a reducing agent over carbon-supported catalyst. Therefore, 10% wt. Cu-Ce-Fe-Co/activated carbon may have better performance for reduction of NO with CO. Experimental results indicate that NO conversion achieved with 10% wt. Cu-Ce-Fe-Co/activated carbon reaches 83% at 150°C with 300 ppm NO and 10,000 ppm CO. As temperature is further increased to 200°C, 100% NO conversion could be achieved, implying that 10% wt. Cu-Ce-Fe-Co/activated carbon prepared has good activity for the reduction of NO with CO. In order to investigate the effect of O₂ on reduction of NO with CO, 1-5% O₂ are introduced into the system. The results indicate that NO conversions still maintain at ≥ 90% with 1-5% O₂ conditions at 200°C. It is worth noting that effect of O₂ on reduction of NO with CO could be significantly improved as carbon is used as support. It is inferred that carbon support can react with O₂ to produce CO₂ as O₂ exists in the gas streams. Overall, 10% wt. Cu-Ce-Fe-Co/activated carbon is demonstrated with good potential for reduction of NO with CO, and possible mechanisms will be elucidated in this paper.

Keywords: nitrogen oxides (NOₓ), carbon monoxide (CO), reduction of NO with CO, carbon material, catalysis

Procedia PDF Downloads 222

Authors: Japhet N. Mwambusi

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High tropical forests deforestation for solid wood furniture industry is among of climate change contributing agents. This pressure indirectly is caused by furniture joints failure due to poor gluing technology based on improper use of different glues to different wood species which lead to low quality and weak wood-glue joints. This study was carried in order to run performance tests of wood glues on different wood species used in wood workshops: Morogoro Tanzania whereby three popular wood species of C. lusitanica, T. glandis and E. maidenii were tested against five glues of Woodfix, Bullbond, Ponal, Fevicol and Coral found in the market. The findings were necessary on developing a guideline for proper glue selection for a particular wood species joining. Random sampling was employed to interview carpenters while conducting a survey on the background of carpenters like their education level and to determine factors that influence their glues choice. Monsanto Tensiometer was used to determine bonding strength of identified wood glues to different wood species in use under British Standard of testing wood shear strength (BS EN 205) procedures. Data obtained from interviewing carpenters were analyzed through Statistical Package of Social Science software (SPSS) to allow the comparison of different data while laboratory data were compiled, related and compared by the use of MS Excel worksheet software as well as Analysis of Variance (ANOVA). Results revealed that among all five wood glues tested in the laboratory to three different wood species, Coral performed much better with the average shear strength 4.18 N/mm², 3.23 N/mm² and 5.42 N/mm² for Cypress, Teak and Eucalyptus respectively. This displays that for a strong joint to be formed to all tree wood species for soft wood and hard wood, Coral has a first priority in use. The developed table of guideline from this research can be useful to carpenters on proper glue selection to a particular wood species so as to meet glue-bond strength. This will secure furniture market as well as reduce pressure to the forests for furniture production because of the strong existing furniture due to their strong joints. Indeed, this can be a good strategy on reducing climate change speed in tropics which result from high deforestation of trees for furniture production.

Keywords: climate change, deforestation, gluing technology, joint failure, wood-glue, wood species

Procedia PDF Downloads 215

Authors: Milda Nainyte, Viktoras Masevicius

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Biological methylation is a methyl group transfer from S-adenosyl-L-methionine (AdoMet) onto N-, C-, O- or S-nucleophiles in DNA, RNA, proteins or small biomolecules. The reaction is catalyzed by enzymes called AdoMet-dependent methyltransferases (MTases), which represent more than 3 % of the proteins in the cell. As a general mechanism, the methyl group from AdoMet replaces a hydrogen atom of nucleophilic center producing methylated DNA and S-adenosyl-L-homocysteine (AdoHcy). Recently, DNA methyltransferases have been used for the sequence-specific, covalent labeling of biopolymers. Two types of MTase catalyzed labeling of biopolymers are known, referred as two-step and one-step. During two-step labeling, an alkylating fragment is transferred onto DNA in a sequence-specific manner and then the reporter group, such as biotin, is attached for selective visualization using suitable chemistries of coupling. This approach of labeling is quite difficult and the chemical hitching does not always proceed at 100 %, but in the second step the variety of reporter groups can be selected and that gives the flexibility for this labeling method. In the one-step labeling, AdoMet analog is designed with the reporter group already attached to the functional group. Thus, the one-step labeling method would be more comfortable tool for labeling of biopolymers in order to prevent additional chemical reactions and selection of reaction conditions. Also, time costs would be reduced. However, effective AdoMet analog appropriate for one-step labeling of biopolymers and containing cleavable bond, required for reduction of PCR interferation, is still not known. To expand the practical utility of this important enzymatic reaction, cofactors with activated sulfonium-bound side-chains have been produced and can serve as surrogate cofactors for a variety of wild-type and mutant DNA and RNA MTases enabling covalent attachment of these chains to their target sites in DNA, RNA or proteins (the approach named methyltransferase-directed Transfer of Activated Groups, mTAG). Compounds containing hex-2-yn-1-yl moiety has proved to be efficient alkylating agents for labeling of DNA. Herein we describe synthetic procedures for the preparation of N-biotinoyl-N’-(pent-4-ynoyl)cystamine starting from the coupling of cystamine with pentynoic acid and finally attaching the biotin as a reporter group. The synthesis of the first AdoMet based cofactor containing a cleavable reporter group and appropriate for one-step labeling was developed.

Keywords: adoMet analogs, DNA alkylation, cofactor, methyltransferases

Procedia PDF Downloads 170

Authors: Rong Li, Brian D. Wirth, Bing Liu

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Graphite is the matrix, and structural material in the high temperature gas-cooled reactor exhibits an irradiation response. It is of significant importance to analyze the defect production and evaluate the role of graphite under irradiation. A vast experimental literature exists for graphite on the dimensional change, mechanical properties, and thermal behavior. However, simulations have not been applied to the atomistic perspective. Remarkably few molecular dynamics simulations have been performed to study the irradiation response in graphite. In this paper, irradiation-induced damage cascades in graphite were investigated with molecular dynamics simulation. Statistical results of the graphite defects were obtained by sampling a wide energy range (1–30 KeV) and 10 different runs for every cascade simulation with different random number generator seeds to the velocity scaling thermostat function. The chemical bonding in carbon was described using the adaptive intermolecular reactive empirical bond-order potential (AIREBO) potential coupled with the standard Ziegler–Biersack–Littmack (ZBL) potential to describe close-range pair interactions. This study focused on analyzing the number of defects, the final cascade morphology and the distribution of defect clusters in space, the length-scale cascade properties such as the cascade length and the range of primary knock-on atom (PKA), and graphite mechanical properties’ variation. It can be concluded that the number of surviving Frenkel pairs increased remarkably with the increasing initial PKA energy but did not exhibit a thermal spike at slightly lower energies in this paper. The PKA range and cascade length approximately linearly with energy which indicated that increasing the PKA initial energy will come at expensive computation cost such as 30KeV in this study. The cascade morphology and the distribution of defect clusters in space mainly related to the PKA energy meanwhile the temperature effect was relatively negligible. The simulations are in agreement with known experimental results and the Kinchin-Pease model, which can help to understand the graphite damage cascades and lifetime span under irradiation and provide a direction to the designs of these kinds of structural materials in the future reactors.

Keywords: graphite damage cascade, molecular dynamics, cascade morphology, cascade distribution

Procedia PDF Downloads 133

Authors: Lotanna Ezeonu, Jason P. Robbins, Ziyu Tang, Xiaofang Yang, Bruce E. Koel, Simon G. Podkolzin

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The interaction of organic molecules with metal surfaces is of interest in numerous technological applications, such as catalysis, bone replacement, and biosensors. Acetic acid is one of the main products of bio-oils produced from the pyrolysis of hemicellulosic feedstocks. However, their high oxygen content makes them unsuitable for use as fuels. Hydrodeoxygenation is a proven technique for catalytic deoxygenation of bio-oils. An understanding of the energetics and control of the bond-breaking sequences of biomass-derived oxygenates on metal surfaces will enable a guided optimization of existing catalysts and the development of more active/selective processes for biomass transformations to fuels. Such investigations have been carried out with the aid of ultrahigh vacuum and its concomitant techniques. The high catalytic activity of platinum in biomass-derived oxygenate transformations has sparked a lot of interest. We herein exploit infrared reflection absorption spectroscopy(IRAS), temperature-programmed desorption(TPD), and density functional theory(DFT) to study the adsorption and decomposition of acetic acid on a Pt(111) surface, which was then compared with Ni(111), a model non-noble metal. We found that acetic acid adsorbs molecularly on the Pt(111) surface, interacting through the lone pair of electrons of one oxygen atomat 90 K. At 140 K, the molecular form is still predominant, with some dissociative adsorption (in the form of acetate and hydrogen). Annealing to 193 K led to complete dehydrogenation of molecular acetic acid species leaving adsorbed acetate. At 440 K, decomposition of the acetate species occurs via decarbonylation and decarboxylation as evidenced by desorption peaks for H₂,CO, CO₂ and CHX fragments (x=1, 2) in theTPD.The assignments for the experimental IR peaks were made using visualization of the DFT-calculated vibrational modes. The results showed that acetate adsorbs in a bridged bidentate (μ²η²(O,O)) configuration. The coexistence of linear and bridge bonded CO was also predicted by the DFT results. Similar molecular acid adsorption energy was predicted in the case of Ni(111) whereas a significant difference was found for acetate adsorption.

Keywords: acetic acid, platinum, nickel, infared-absorption spectrocopy, temperature programmed desorption, density functional theory

Procedia PDF Downloads 78

Authors: A/Prof Marjan Khajehei

Abstract:

In the last century, the role of fathers in the birth has changed exponentially. Before the 1970s, the principal view was that birth was a female business and not a man’s place. Changing cultural and professional attitudes around the emotional bond between a man and a woman, family structure and the more proactive involved role of men in the family have encouraged fathers’ attendance at birth. There is evidence that fathers’ support can make birthing less traumatic for some women and can make couples closer. This has made some clinicians to believe the fathers should be more involved throughout the birth process. Some clinicians even go further and ask the fathers to watch the medical procedures, such as inserting vaginal speculum, forceps or vacuum, episiotomy and stitches. Although birth can unfold like a beautiful picture captured by birth photographers, with fathers massaging women’s backs by candle light and the miraculous moment of birth, it can be overshadowed by less attractive images of cervical mucous, emptying bowels and the invasive medical procedures. What happens in the birth room and the fathers’ reaction to the graphic experience of birthing can be unpredictable. Despite the fact that most men are absolutely thrilled to be in the delivery room, for some men, a very intimate body part can become completely desexualised, and they can experience psychological and sexual scarring. They see someone they cherish dramatically sliced open and can then associate their partners with a disturbing scene, and it can dramatically affect their relationships. While most women want the expectant fathers by their side for this life-changing event, not all of them may be happy for their partners to watch the perineum to be cut or stitched or when large blades of forceps are inserted inside the vagina. Anecdotal reports have shown that consent is not sought from the labouring women as to whether they want their partners to watch these procedures. The majority of research1, 2, 3 focuses on men’s and women’s retrospective attitudes towards their birth experience. However, the effect of witnessing invasive procedures during childbirth on a man's attraction to his partner, while she is most vulnerable, and also an increased risk of post-traumatic stress disorder in fathers have not been widely investigated. There is a lack of sufficient research investigating whether women need to be asked for their consent before inviting their partners to closely watch medical procedures during childbirth. Future research is required to provide a basis for better awareness and involve the consumers to understanding the men’s and women’s experience and their expectations for labour and birth.

Keywords: birth, childbirth, father, labour, men, women

Procedia PDF Downloads 101

Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

Abstract:

In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

Procedia PDF Downloads 155