Search results for: natural bond orbital

Authors: Tahani Amutairi, Paul May, Neil Allan

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Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

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Authors: John W. Travis

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There is an epidemic of couples separating after a child is born into a family, generally with the father leaving emotionally or physically in the first few years after birth. This separation creates high levels of stress for both parents, especially the primary parent, leaving her (or him) less available to the infant for healthy attachment and nurturing. The deterioration of the couple’s bond leaves parents increasingly under-resourced, and the dependent child in a compromised environment, with an increased likelihood of developing an attachment disorder. Objectives: To understand the dynamics of a couple, once the additional and extensive demands of a newborn are added to a nuclear family structure, and to identify effective ways to support all members of the family to thrive. Qualitative studies interviewed men, women, and couples after pregnancy and the early years as a family, regarding key destructive factors, as well as effective tools for the couple to retain a strong bond. In-depth analysis of a few cases, including the author’s own experience, reveal deeper insights about subtle factors, replicated in wider studies. Using a self-assessment survey, many fathers report feeling abandoned, due to the close bond of the mother-baby unit, and in turn, withdrawing themselves, leaving the mother without support and closeness to resource her for the baby. Fathers report various types of abandonment, from his partner to his mother, with whom he did not experience adequate connection as a child. The study identified a key destructive factor to be unrecognized wounding from childhood that was carried into the relationship. The study culminated in the naming of Male Postpartum Abandonment Syndrome (MPAS), describing the epidemic in industrialized cultures with the nuclear family as the primary configuration. A growing family system often collapses without a minimum number of adult caregivers per infant, approximately four per infant (3.87), which allows for proper healing and caretaking. In cases with no additional family or community beyond one or two parents, the layers of abandonment and trauma result in the deterioration of a couple’s relationship and ultimately the family structure. The solution includes engaging community in support of new families. The study identified (and recommends) specific resources to assist couples in recognizing and healing trauma and disconnection at multiple levels. Recommendations include wider awareness and availability of resources for healing childhood wounds and greater community-building efforts to support couples for the whole family to thrive.

Keywords: abandonment, attachment, community building, family and marital functioning, healing childhood wounds, infant wellness, intimacy, marital satisfaction, relationship quality, relationship satisfaction

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Authors: I. Sterbova, E. Oberhofnerova, M. Panek, M. Pavelek

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With growing popularity, wood of European larch (Larix decidua, Mill.) is being more often applied into the exterior, usually as facade elements, also without surface treatment. The aim of this work was to compare two laboratory tests of artificial accelerated weathering of wood with two ways of natural weathering in the exterior. To assess changes in selected surface characteristics of larch wood, accelerated weathering methods in the Xenotest and UV chamber were used, both in combination with temperature cycling, for 6 weeks. They were compared with natural weathering results at exposition under 45° and 90° in the exterior for 12 months. The changes of colour, gloss, contact angle of water and also changes in visual characteristics were evaluated. The results of wood surfaces changes after 6 weeks of accelerated weathering in Xenotest are closer to 12 months of natural weathering in the exterior at an angle of 90° compared to the UV chamber testing. The results, especially the colour changes, of the samples exposed at an angle of 45° in the exterior were significantly different. Testing in Xenotest more closely simulates the weathering of façade elements in the exterior compared to the UV chamber testing.

Keywords: larch wood, wooden facade, wood accelerated weathering, weathering methods

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Authors: Poonam Malik, Ravi Bhushan

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This work describes a very efficient approach for synthesis of activated ester of (S)-naproxen which was characterized by UV, IR, ¹HNMR, elemental analysis and polarimetric studies. It was used as a C-N bond forming chiral derivatizing reagent for further synthesis of diastereomeric amides of (RS)-salbutamol (a β₂ agonist that belongs to the group β-adrenolytic and is marketed as racamate) under microwave irradiation. The diastereomeric pair was separated by achiral phase HPLC, using mobile phase in gradient mode containing methanol and aqueous triethylaminephosphate (TEAP); separation conditions were optimized with respect to pH, flow rate, and buffer concentration and the method of separation was validated as per International Council for Harmonisation (ICH) guidelines. The reagent proved to be very effective for on-line sensitive detection of the diastereomers with very low limit of detection (LOD) values of 0.69 and 0.57 ng mL⁻¹ for diastereomeric derivatives of (S)- and (R)-salbutamol, respectively. The retention times were greatly reduced (2.7 min) with less consumption of organic solvents and large (α) as compared to literature reports. Besides, the diastereomeric derivatives were separated and isolated by preparative HPLC; these were characterized and were used as standard reference samples for recording ¹HNMR and IR spectra for determining absolute configuration and elution order; it ensured the success of diastereomeric synthesis and established the reliability of enantioseparation and eliminated the requirement of pure enantiomer of the analyte which is generally not available. The newly developed reagent can suitably be applied to several other amino group containing compounds either from organic syntheses or pharmaceutical industries because the presence of (S)-Npx as a strong chromophore would allow sensitive detection.This work is significant not only in the area of enantioseparation and determination of absolute configuration of diastereomeric derivatives but also in the area of developing new chiral derivatizing reagents (CDRs).

Keywords: chiral derivatizing reagent, naproxen, salbutamol, synthesis

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Authors: Koryukaeva Ksenia, Jinfeng Sun

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Europe has been a traditional importer of Russian natural gas for more than 50 years. In 2021, Russian state-owned company Gazprom supplied about a third of all gas consumed in Europe. The Russia-Europe mutual dependence in terms of natural gas supplies has been causing many concerns about the energy security of the two sides for a long period of time. These days the issue has become more urgent than ever considering recent Russian invasion in Ukraine followed by increased large-scale geopolitical conflicts, making the future of Russian natural gas supplies and global gas markets as well highly uncertain. Hence, the main purpose of this study is to get insight into the possible futures of Russian pipeline natural gas exports by a scenario planning method based on Monte-Carlo simulation within LUSS model framework, and propose Russian pipeline natural gas export strategies based on the obtained scenario planning results. The scenario analysis revealed that recent geopolitical disputes disturbed the traditional, longstanding model of Russian pipeline gas exports, and, as a result, the prospects and the pathways for Russian pipeline gas on the world markets will differ significantly from those before 2022. Specifically, our main findings show, that (i) the events of 2022 generated many uncertainties for the long-term future of Russian pipeline gas export perspectives on both western and eastern supply directions, including geopolitical, regulatory, economic, infrastructure and other uncertainties; (ii) according to scenario modelling results, Russian pipeline exports will face many challenges in the future, both on western and eastern directions. A decrease in pipeline gas exports will inevitably affect country’s natural gas production and significantly reduce fossil fuel export revenues, jeopardizing the energy security of the country; (iii) according to proposed strategies, in order to ensure the long-term stable export supplies in the changing environment, Russia may need to adjust its traditional export strategy by performing export flows and product diversification, entering new markets, adapting its contracting mechanism, increasing competitiveness and gaining a reputation of a reliable gas supplier.

Keywords: Russian natural gas, Pipeline natural gas, Uncertainty, Scenario simulation, Export strategy

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Authors: Maria Neagu

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This paper presents the heat and mass driven natural convection succession in a Darcy thermally stratified porous medium that embeds a vertical semi-infinite impermeable wall of constant heat flux and concentration. The scale analysis of the system determines the two possible maps of the heat and mass driven natural convection sequence along the wall as a function of the process parameters. These results are verified using the finite differences method applied to the conservation equations.

Keywords: finite difference method, natural convection, porous medium, scale analysis, thermal stratification

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Authors: Fulya Ozbey, Ecehan Ozmehmet

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Health and living in a healthy environment are important for all the living creatures. Healthy buildings are the part of the healthy environment and the ones that people and sometimes the animals spend most of their times in it. Therefore, healthy buildings are important subject for everybody. There are many elements of the healthy buildings from material choice to the thermal comfort including indoor air quality. The aim of this study is, to simulate two natural ventilation strategies which are used as a cooling method in Mediterranean climate, by applying to a residential building and compare the results for Asian climate. Fulltime natural and night-time ventilation strategies are simulated for three days during the summertime in Mediterranean climate. The results show that one of the chosen passive cooling strategies worked on both climates good enough without using additional shading element and cooling device, however, the other ventilation strategy did not provide comfortable indoor temperature enough. Finally, both of the ventilation strategies worked better on the Asian climate than the Mediterranean in terms of the total overheating hours during the chosen period of year.

Keywords: Asian climate, indoor air quality, Mediterranean climate, natural ventilation simulation, thermal comfort

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Authors: Athari Farhani

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Abstract The existence of space debris is a direct implication of human activities in outer space. The amount of orbital debris resulting from human exploration and use of outer space has been steadily increasing in the history of human exploration and use of outer space, so that space debris in the responsibility of the launching state. Space debris not only hs a direct impact on environmentalpollution but can also harm and endanger the safety of human life. Despite the legal provisions governing the exploration and use of outer space, both international space law and liability convention, however, these legal provisions are only basic prinsiples, so that further thought or effort are needed, such as new international legal instruments to regulate the existence of space debris. The method used in this research is normative juridical with an approach to written legal regulation, especially international agreements related to space law.

Keywords: state’s responsibility, space debris, outerspace, international law

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Authors: Fatma Faheem, K. Abduraheem

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Museums are custodians of natural and cultural heritage. Objects like tribal dresses, headgears, weapons, musical instruments, manuscripts and other ethnocultural materials housed in museums are prized possessions of intellectual and cultural property of people. Tropical countries like India have a favorable climatic condition for biodeterioration. Organic materials such as leather and parchment objects which form a substantial part of natural history collections of museums across the world are promptly infested by insects like dermestid beetles, tenebrionides, silver fishes, cockroaches and other micro-organisms. The environmental problems caused due to the overuse of pesticides and other non-degradable chemicals have been the matter of serious concern for both the scientists and public in recent years. Synthetic pesticides are very expensive and also highly toxic for humans and its environment. Due to its high health risk factor government has taken severe initiatives on policy of banning it. In order to overcome the problems of biodeterioration, natural biocides should be applied. In this paper, comparative study has been done to investigate the toxic efficacy of Myristica fragrans and Syzygium aromaticum oil in variation with contact and stomach toxicity against larvae of Anthrenus verbasci.

Keywords: biodeterioration, contact toxicity, cultural heritage, natural biocides, natural heritage, stomach toxicity

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Authors: Ralf Gliniorz, Carolin Petzoldt, Andreas Ehrlich, Sandra Gelbrich, Lothar Kroll

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The building envelope is integral part of buildings, and renewable resources have a key role in energy consumption. So our aim was the development and implementation of a free forming facade system, consisting of fibre-reinforced polymer, which is built up of commercial biobased resin systems and natural fibre reinforcement. The field of application is aimed in modern architecture, like the office block 'Fachagentur Nachwachsende Rohstoffe e.V.' with its oak wood recyclate facade. The build-up of our elements is a classically sandwich-structured composite: face sheets as fibre-reinforced composite using polymer matrix, here a biobased epoxy, and natural fibres. The biobased core consists of stuck cardboard structure (BC-flute). Each element is manufactured from two shells in a counterpart, via hand lay-up laminate. These natural fibre skins and cardboard core have adhered 'wet-on-wet'. As a result, you get the effect of translucent face sheets with matrix illumination. Each created pixel can be controlled in RGB-colours and form together a screen at buildings. A 10 x 5 m² area 'NFP-BIO' with 25 elements is planned as a reference object in Chemnitz. The resolution is about 100 x 50 pixels. Specials are also the efficient technology of production and the possibility to extensively 3D-formed elements for buildings, replacing customary facade systems, which can give out information or advertising.

Keywords: biobased facade, cardboard core, natural fibre skins, sandwich element

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Authors: Dionisios Panagiotaras, Ioannis P. Kokkoris, Dionysios Koulougliotis, Dimitra Lekka, Alexandra Skalioti

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In the summer of 2021, Greece was affected by devastating forest fires in various regions of the country, resulting in human losses, destruction or degradation of the natural environment, infrastructure, livestock and cultivations. The present study concerns a pilot assessment of natural vegetation regeneration in the second, in terms of area, fire-affected region for 2021, at Ancient Olympia area, located in West Peloponnisos (Ilia Prefecture), Greece. A standardised field sampling protocol for assessing natural regeneration was implemented at selected sites where the forest fire had occurred previously (in 2007), and the vegetation (Pinus halepensis forest) had regenerated naturally. The results of the study indicate the loss of the established natural regeneration of Pinus halepensis forest, as well as of the tree-layer in total. Post-fire succession species are recorded to the shrub and the herb layer, with a varying cover. Present findings correspond to the results of field work and analysis one year after the fire, which will form the basis for further research and conclusions on taking action for restoration schemes in areas that have been affected by fire more than once within a 20-year period.

Keywords: forest, pinus halepensis, ancient olympia, post fire vegetation

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Authors: A. Benedetto, P. Wong, N. Papouchis, L. W. Samstag

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Bowen’s concept of self-differentiation describes a healthy balance of autonomy and intimacy in close relationships, and it has been widely researched in the context of family dynamics. The current study aimed to clarify the impact of family dysfunction on self-differentiation by specifically examining conflict between parents, and by including young adults, an underexamined age group in this domain (N = 300; ages 18 to 30). It also identified a protective factor for offspring from conflictual homes. The 300 young adults (recruited online through Mechanical Turk) completed the Differentiation of Self Inventory (DSI), the Children’s Perception of Interparental Conflict Scale (CPIC), the Parental Bonding Instrument (PBI), and the Symptom Checklist-90-Revised (SCL-90-R). Analyses revealed that interparental conflict significantly impairs self-differentiation among young adult offspring. Specifically, exposure to parental conflict showed a negative impact on young adults’ sense of self, emotional reactivity, and interpersonal cutoff in the context of close relationships. Parental conflict was also related to increased psychological distress among offspring. Surprisingly, the study found that parental divorce does not impair self-differentiation in offspring, demonstrating the distinctly harmful impact of conflict. These results clarify a unique type of family dysfunction that impairs self-differentiation, specifically in distinguishing it from parental divorce; it examines young adults, a critical age group not previously examined in this domain; and it identifies a moderating protective factor (a strong parent-child bond) for offspring exposed to conflict. Overall, results suggest the need for modifications in parental behavior in order to protect offspring at risk of lasting emotional and interpersonal damage.

Keywords: divorce, family dysfunction, parental conflict, parent-child bond, relationships, self-differentiation, young adults

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Authors: H. Bhowmik, A. Faisal, Ahmed Al Yaarubi, Nabil Al Alawi

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Experiments are conducted to analyze the steady-state and the power-on transient natural convection heat transfer from a horizontal cylinder mounted in a vertical up flow circular duct. The heat flux ranges from 177 W/m² to 2426 W/m² and the Rayleigh number ranges from 1×10⁴ to 4.35×10⁴. For natural air flow and constant heat flux condition, the effects of heat transfer around the cylinder under steady-state condition are investigated. The steady-state results compare favorably with that of the available data. The effects of transient heat transfer data on different angular position of the thermocouple (0^o, 90^o, 180^o) are also reported. It is observed that the transient heat transfer around the cylinder is strongly affected by the position of thermocouples. In the transient region, the rate of heat transfer obtained at 90^o and 180^o are higher than that of stagnation point (0^o). Finally, the dependence of the average Nusselt number on Rayleigh number for steady and transient natural convection heat transfer are analyzed, and a correlation equation is presented.

Keywords: Fourier number, Nusselt number, Rayleigh number, steady state, transient

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Authors: Katarina Živković, Ivana Joksimović

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Many different chemicals may occur in drinking water and cause significant human health risks after prolonged periods of exposure. In particular concern are contaminants that have cumulative toxic properties, such as heavy metals. This investigation was done to clarify concerns about chemical quality and safety of drinking tap water in Podgorica. For comparison, all available natural bottled water on Montenegrin market were bought. All samples (bottled water and tap water from Podgorica) were analyzed using ICP –OES on contents of Al, Cd, Pb, Cu, Zn,Cr, Fe, As and Mn. All results compared with the maximum concentration levels allowed by international standards and World Health Organization (WHO) guidelines. The results of analysis showed that all trace of heavy metals were very low and in same time below MCL according to WHO and International standard.

Keywords: inductively coupled plasma - optical emission spectrometry (ICP-OES), Montenegro (Podgorica), natural bottled water, tap water , trace of heavy metal

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Authors: Sahin Yakut, H. Kemal Ulutas, Deniz Deger

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Plasma Assisted Physical Vapor Deposition (PAPVD) method used to produce Poly(ethylene oxide) (pPEO) thin films. Depositions were progressed at various plasma discharge powers as 0, 2, 5 and 30 W for pPEO at 500nm film thicknesses. The capacitance and dielectric dissipation of the thin films were measured at 0,1-107 Hz frequency range and 173-353 K temperature range by an impedance analyzer. Then, alternative conductivity (σac) and activation energies were derived from capacitance and dielectric dissipation. σac of conventional PEO (PEO precursor) was measured to determine the effect of plasma discharge. Differences were observed between the alternative conductivity of PEO’s and pPEO’s depending on plasma discharge power. By this purpose, structural characterization techniques such as Differential Scanning Calorimetry (DSC) and Fourier Transform Infrared Spectroscopy (FT-IR) were applied on pPEO thin films. Structural analysis showed that density of crosslinking is plasma power dependent. The crosslinking density increases with increasing plasma discharge power and this increase is displayed as increasing dynamic glass transition temperatures at DSC results. Also, shifting of frequencies of some type of bond vibrations, belonging to bond vibrations produced after fragmentation because of plasma discharge, were observed at FTIR results. The dynamic glass transition temperatures obtained from alternative conductivity results for pPEO consistent with the results of DSC. Activation energies exhibit Arrhenius behavior. Activation energies decrease with increasing plasma discharge power. This behavior supports the suggestion expressing that long polymer chains and long oligomers are fragmented into smaller oligomers or radicals.

Keywords: activation energy, dielectric spectroscopy, organic thin films, plasma polymer

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Authors: Belaynesh Chekol, Numan Çelebi

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The main purpose of this work is to recognize individual characters extracted from natural scene images using scale invariant feature transform (SIFT) features as an input to K-nearest neighbor (KNN); a classification learner algorithm. For this task, 1,068 and 78 images of English alphabet characters taken from Chars74k data set is used to train and test the classifier respectively. For each character image, We have generated describing features by using SIFT algorithm. This set of features is fed to the learner so that it can recognize and label new images of English characters. Two types of KNN (fine KNN and weighted KNN) were trained and the resulted classification accuracy is 56.9% and 56.5% respectively. The training time taken was the same for both fine and weighted KNN.

Keywords: character recognition, KNN, natural scene image, SIFT

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Authors: Sakchai Satienperakul, Manoch Thanomwat, Jutiporn Seedasama

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A paper based analytical devices (PADs) for the analysis of Fe (III) ion in natural water samples is developed, using reagent from guava leaf extract. The extraction is simply performed in deionized water pH 7, where tannin extract is obtained and used as an alternative natural reagent. The PADs are fabricated by ink-jet printing using alkenyl ketene dimer (AKD) wax. The quantitation of Fe (III) is carried out using reagent from guava leaf extract prepared in acetate buffer at the ratio of 1:1. A color change to gray-purple is observed by naked eye when dropping sample contained Fe (III) ion on PADs channel. The reflective absorption measurement is performed for creating a standard curve. The linear calibration range is observed over the concentration range of 2-10 mg L-1. Detection limited of Fe (III) is observed at 2 mg L-1. In its optimum form, the PADs is stable for up to 30 days under oxygen free conditions. The small dimensions, low volume requirement and alternative natural reagent make the proposed PADs attractive for on-site environmental monitoring and analysis.

Keywords: green chemical analysis, guava leaf extract, lab on a chip, paper based analytical device

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Authors: Ozge Celik, Elvan Ender

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With rapidly increasing population growth and industrial revolution in the 1950s, in Turkey migration began to the cities from the countryside. Along the rapid growth of urban population has started to bring many problems. Depending on the uncontrolled urban development, concerns about the protection of natural values has increased day by day. As a result of disturbance on the natural environment, human health has started to be under threat. After all, much urban planning approaches outspread that protecting natural resources by respect to human health and troubleshooting problems emerging with anthropogenic effects. Smart growth concept is one of the chosen methods to resolve the problems in Turkey. In this paper, smart growth concept idea and its criteria will be explained while ecological planning and urban planning problems will be mentioned in Turkey according to the need of concept. Studies, consisting of practical and theoretical smart growth ideas, shows that ecological landscape planning is not included in the urban development process in Turkey. The main idea is to initiate urban development plans considering social and cultural structures of cultural assets and also natural values.

Keywords: ecological landscape planning, smart growth, Turkey, urban development

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Authors: Palash Bandyopadhyay

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Background and significance of the study: Crude oil and natural gas is of crucial importance due to its increasing demand in India. The demand has been increased because of change of lifestyle overtime. Since India has poor utilization of oil production capacity, constantly the import of it has been increased progressively day by day. This ultimately hit the foreign exchange reserves of India, however it negatively affect the Indian economy as well. The financial performance of crude oil and natural gas companies in India has been trimmed down year after year because of underutilization of production capacity, enhancement of demand, change in life style, and change in import bill and outflows of foreign currencies. In this background, the current study seeks to measure the financial performance of crude oil and natural gas companies of India in the post liberalization period. Keeping in view of this, this study assesses the financial performance in terms of liquidity management, solvency, efficiency, financial stability, and profitability of the companies under study. Methodology: This research work is encircled on yearly ratio data collected from Centre for Monitoring Indian Economy (CMIE) Prowess database for the periods between 1993-94 and 2012-13 with 20 observations using liquidity, solvency and efficiency indicators, profitability indicators and financial stability indicators of all the major crude oil and natural gas companies in India. In the course of analysis, descriptive statistics, correlation statistics, and linear regression test have been utilized. Major findings: Descriptive statistics indicate that liquidity position is satisfactory in case of three crude oil and natural gas companies (Oil and Natural Gas Companies Videsh Limited, Oil India Limited and Selan exploration and transportation Limited) out of selected companies under study but solvency position is satisfactory only for one company (Oil and Natural Gas Companies Videsh Limited). However, efficiency analysis points out that Oil and Natural Gas Companies Videsh Limited performs effectively the management of inventory, receivables, and payables, but the overall liquidity management is not well. Profitability position is very much satisfactory in case of all the companies except Tata Petrodyne Limited, but profitability management is not satisfactory for all the companies under study. Financial stability analysis shows that all the companies are more dependent on debt capital, which bears a financial risk. Correlation and regression test results illustrates that profitability is positively and negatively associated with liquidity, solvency, efficiency, and financial stability indicators. Concluding statement: Management of liquidity and profitability of crude oil and natural gas companies in India should have been improved through controlling unnecessary imports in spite of the heavy demand of crude oil and natural gas in India and proper utilization of domestic oil reserves. At the same time, Indian government has to concern about rupee depreciation and interest rates.

Keywords: financial performance, crude oil and natural gas companies, India, linear regression

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Authors: M. Al Azri, M. Elzain, K. Bouziane, S. M. Chérif

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The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using ab-initio calculations. Various configurations of Mn sites and Si and C vacancies were considered. The magnetic coupling between the two Mn atoms at substitutional and interstitials sites with and without vacancies is studied as a function of Mn atoms interatomic distance. It was found that the magnetic interaction energy decreases with increasing distance between the magnetic atoms. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined. The calculated DOS’s are used to analyze the nature of the exchange interaction between the impurities. The band coupling model based on the p-d and d-d level repulsions between Mn and SiC has been used to describe the magnetism observed in each configuration. Furthermore, the impacts of applying U to Mn-d orbital on the magnetic moment have also been investigated. The results are used to understand the experimental data obtained on Mn- 6H-SiC (as-implanted and as –annealed) for various Mn concentration (CMn = 0.7%, 1.6%, 7%).

Keywords: ab-initio calculations, diluted magnetic semiconductors, magnetic properties, silicon carbide

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Authors: Navid Kaboudi, Ali Shayanfar

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Introduction: Feeding infants with safe milk from the beginning of their life is an important issue. Drugs which are used by mothers can affect the composition of milk in a way that is not only unsuitable, but also toxic for infants. Consuming permeable drugs during that sensitive period by mother could lead to serious side effects to the infant. Due to the ethical restrictions of drug testing on humans, especially women, during their lactation period, computational approaches based on structural parameters could be useful. The aim of this study is to develop mechanistic models to predict the M/P ratio of drugs during breastfeeding period based on their structural descriptors. Methods: Two hundred and nine different chemicals with their M/P ratio were used in this study. All drugs were categorized into two groups based on their M/P value as Malone classification: 1: Drugs with M/P>1, which are considered as high risk 2: Drugs with M/P>1, which are considered as low risk Thirty eight chemical descriptors were calculated by ACD/labs 6.00 and Data warrior software in order to assess the penetration during breastfeeding period. Later on, four specific models based on the number of hydrogen bond acceptors, polar surface area, total surface area, and number of acidic oxygen were established for the prediction. The mentioned descriptors can predict the penetration with an acceptable accuracy. For the remaining compounds (N= 147, 158, 160, and 174 for models 1 to 4, respectively) of each model binary regression with SPSS 21 was done in order to give us a model to predict the penetration ratio of compounds. Only structural descriptors with p-value<0.1 remained in the final model. Results and discussion: Four different models based on the number of hydrogen bond acceptors, polar surface area, and total surface area were obtained in order to predict the penetration of drugs into human milk during breastfeeding period About 3-4% of milk consists of lipids, and the amount of lipid after parturition increases. Lipid soluble drugs diffuse alongside with fats from plasma to mammary glands. lipophilicity plays a vital role in predicting the penetration class of drugs during lactation period. It was shown in the logistic regression models that compounds with number of hydrogen bond acceptors, PSA and TSA above 5, 90 and 25 respectively, are less permeable to milk because they are less soluble in the amount of fats in milk. The pH of milk is acidic and due to that, basic compounds tend to be concentrated in milk than plasma while acidic compounds may consist lower concentrations in milk than plasma. Conclusion: In this study, we developed four regression-based models to predict the penetration class of drugs during the lactation period. The obtained models can lead to a higher speed in drug development process, saving energy, and costs. Milk/plasma ratio assessment of drugs requires multiple steps of animal testing, which has its own ethical issues. QSAR modeling could help scientist to reduce the amount of animal testing, and our models are also eligible to do that.

Keywords: logistic regression, breastfeeding, descriptors, penetration

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

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8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

Procedia PDF Downloads 124

Authors: K. R. Balabiyev, A. O. Kaipbayeva

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The article discusses the legal framework of the government’s environmental function and analyzes the role of the national policy in protection of wetlands. The problem is of interest for it deals with the most important branch of economy–utilization of Kazakhstan’s natural resources, protection of health and environmental well being of the population. Development of a long-term environmental program addressing the protection of wetlands represents the final stage of the government’s environmental policy, and is a relatively new function for the public administration system. It appeared due to the environmental measures that require immediate decisions to be taken. It is an integral part of the effort in the field of management of state-owned natural resource, as well as of the measures aimed at efficient management of natural resources to avoid their early depletion or contamination.

Keywords: environmental focus, government’s environmental function, protection of wetlands, Kazakhstan

Procedia PDF Downloads 325

Authors: Sang Kompiang Wirawan, Pandu Prabowo Jati, I Wayan Warmada

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Klaten Indonesian natural zeolite can be used as powder or pellet adsorbent. Pellet adsorbent has been made from activated natural zeolite powder by a conventional pressing method. Starch and formaldehyde were added as binder to strengthen the construction of zeolite pellet. To increase the absorptivity and its capacity, natural zeolite was activated first chemically and thermally. This research examined adsorption process of water from Isopropyl Alcohol (IPA)-water system using zeolite adsorbent pellet from natural zeolite powder which has been activated with H2SO4 0.1 M and 0.3 M. Adsorbent was pelleted by pressing apparatus at certain pressure to make specification in 1.96 cm diameter, 0.68 cm thickness which the natural zeolite powder (-80 mesh). The system of isopropyl-alcohol water contained 80% isopropyl-alcohol. Adsorption process was held in close-loop continuous apparatus which the zeolite pellet was put inside a column and the solution of IPA-water was circulated at certain flow. Concentration changing was examined thoroughly at a certain time. This adsorption process included mass transfer from bulk liquid into film layer and from film layer into the solid particle. Analysis of rate constant was using first order isotherm model that simulated with MATLAB. Besides using first order isotherm, intra-particle diffusion model was proposed by using pore diffusion model. The study shows that adsorbent activated by H2SO4 0.1 M has good absorptivity with mass transfer constant at 0.1286 min-1.

Keywords: intra-particle diffusion, fractional attainment, first order isotherm, zeolite

Procedia PDF Downloads 286

Authors: Gianni Izzo

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The relation of Islam to its legal precepts, reflected in the various jurisprudential 'schools of thought' (madhahib), is one expressed in a version of 'positivism' (fiqh) providing the primary theory for deducing Qurʾan rulings and those from the narrations (hadith) of the Prophet Muhammad. Scholars of Islam, including Patricia Crone (2004) and others chronicled by Anver Emon (2005), deny the influence of natural law theories as extra-scriptural indices of revelation’s content. This paper seeks to dispute these claims by reference to historical and canonical examples within Shiʿa legal thought that emphasize the salient roles of ‘aql (reason), fitrah (primordial human nature), and lutf (divine grace). These three holistic features, congenital to every human, and theophanically reflected in nature make up a mode of moral intelligibility antecedent to prophetic revelation. The debate between the 'traditionalist' Akhbaris and 'rationalist' Usulis over the nature of deriving legal edicts in Islam is well-covered academic ground. Instead, an attempt is made to define and detail the built-in assumptions of natural law revealed in the jurisprudential summa of Imami Shiʿism, whether of either dominant school, that undergird its legal prescriptions and methods of deduction.

Keywords: Islam, fiqh, natural law, legal positivism, aql

Procedia PDF Downloads 113

Authors: Ji-Won Park, Jong-Wha Kim

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Triploid L. lancifolium have a wide geographic distribution. By contrast, diploid L. lancifolium have limited distributions in the islands and coastal regions of the South and West Korean Peninsula and northern Tsushima Island, Japan. L. lancifolium diploids and triploids are not sympatrically distributed with other lily species or ploidy lines in West Sea and South Sea Islands of the Korean Peninsula. This observation raises the following questions: 'Why have autotriploid L. lancifolium never been observed in those isolated islands?', 'What mechanism excludes the occurrence of autotriploids, if they arise?'. To determine the occurrence and survival of triploid plants in natural diploid populations of tiger lily (Lilium lancifolium), ploidy analysis was conducted on natural open-pollinated seeds produced from plants grown on isolated islands, and on hybrid seeds produced by artificial crossing between plant populations originating on different Korean islands. Normal seeds were classified into five grades depending on the ratio of embryo/endosperm lengths, including 5/5, 4/5, 3/5, 2/5, and 1/5. Triploids were not observed among seedlings produced from natural open pollinations on isolated islands. Triploids were detected only in seedlings of underdeveloped seed grades(3/5 and 2/5) from artificial crosses between populations from different isolated islands. The triploid occurrence frequency was calculated as 0.0 for natural open-pollinated seedlings and 0.000582 for artificial crosses(6 triploids from 10,303 seedlings). Triploids were produced from crosses between isolated populations located at least 70 km apart; no triploids were detected in inter-population crosses of plants originating on the same islands. Triploid seedlings have very low viability in soil. We analyzed factors affecting triploid occurrence and survival in natural diploid populations of L. lancifolium. The results suggest that triploids originate from fertilization between plants that are genetically isolated due to geographical isolation and/or genotypic differences.

Keywords: Lilium lancifolium, autotriploid, natural population, genetic distance, 2n female gamete

Procedia PDF Downloads 501

Authors: Md. Selim Reza, Mohammad Zohir Uddin

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Geophysical logging technique was conducted in a borehole in the north-western part of Bangladesh. The main objectives of this study were to identify the subsurface lithology and the presence of magnetic minerals within the basement complex. In this survey, full waveform sonic, magnetic susceptibility and natural gamma logs were conducted up to the depth of 660 m. From sonic log, three distinct velocity zones were observed at depths ranging from 20 m to 81 m, 81m to 360 m and 420 m to 660 m having the average velocity of 1600 m/s indicating unconsolidated sediment, 2500 m/s indicating hard, compact and matured sediments and 6300 m/s indicating basement complex respectively. Some low-velocity zones within the basement were identified as fractures/fissures. Natural gamma log was carried out only in the basement complex. According to magnetic susceptibility log, broadly three important zones were identified which had good agreement with the natural gamma, sonic as well as geological logs. The zone at the depth from 460 m to 470 m had the average susceptibility value of 3445 cgs unit. The average natural gamma value and sonic velocity in this zone are 150 cps and 3000 m/s respectively. The zone at the depth from 571 m to 598 m had the average susceptibility value of 5158 cgs unit with the average natural gamma value and sonic velocity are 160 cps and 6000 m/s respectively. On the other hand, the zone at the depth from 598 m to 620 m had the average susceptibility value of 1998 cgs unit with the average natural gamma value and sonic velocity show 200 cps and 3000 m/s respectively. From the interpretation of geophysical logs the 1st and 3rd zones within the basement complex are considered to be less significant whereas the 2nd zone is described as the most significant for magnetic minerals. Therefore, more drill holes are recommended on the anomalous body to delineate the extent, thickness and reserve of the magnetic body and further research are needed to determine the quality of mineral resources.

Keywords: basement complex, fractures/fissures, geophysical logging, lithology, magnetic susceptibility

Procedia PDF Downloads 266

Authors: Ayşin Sev, Görkem Aslan

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Sustainable tall buildings that provide comfortable, healthy and efficient indoor environments are clearly desirable as the densification of living and working space for the world’s increasing population proceeds. For environmental concerns, these buildings must also be energy efficient. One component of these tasks is the provision of indoor air quality and thermal comfort, which can be enhanced with natural ventilation by the supply of fresh air. Working spaces can only be naturally ventilated with connections to the outdoors utilizing operable windows, double facades, ventilation stacks, balconies, patios, terraces and skygardens. Large amounts of fresh air can be provided to the indoor spaces without mechanical air-conditioning systems, which are widely employed in contemporary tall buildings. This paper tends to present the concept of natural ventilation for sustainable tall office buildings in order to achieve healthy and comfortable working spaces, as well as energy efficient environments. Initially the historical evolution of ventilation strategies for tall buildings is presented, beginning with natural ventilation and continuing with the introduction of mechanical air-conditioning systems. Then the emergence of natural ventilation due to the health and environmental concerns in tall buildings is handled, and the strategies for implementing this strategy are revealed. In the next section, a number of case studies that utilize this strategy are investigated. Finally, how tall office buildings can benefit from this strategy is discussed.

Keywords: tall office building, energy efficiency, double-skin façade, stack ventilation, air conditioning

Procedia PDF Downloads 489

Authors: Syed Tahir Shah, Fazal Muhammad, Syed Kashif Shah, Maleeha Gul

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In recent days, natural gas has become a relatively clean and quality source of energy, which is recovered from deep wells by expensive drilling activities. The recovered substance is purified by processing in multiple stages to remove the unwanted/containments like dust, dirt, crude oil and other particles. Mostly, gas utilities are concerned with essential objectives of quantity/quality of natural gas delivery, financial outcome and safe natural gas volumetric inventory in the transmission gas pipeline. Gas quantity and quality are primarily related to standards / advanced metering procedures in processing units/transmission systems, and the financial outcome is defined by purchasing and selling gas also the operational cost of the transmission pipeline. SNGPL (Sui Northern Gas Pipelines Limited) Pakistan has a wide range of diameters of natural gas transmission pipelines network of over 9125 km. This research results in answer a few of the issues in accuracy/metering procedures via multiple advanced gadgets for gas flow attributes after being utilized in the transmission system and research. The effects of good pressure management in transmission gas pipeline network in contemplation to boost the gas volume deposited in the existing network and finally curbing gas losses UFG (Unaccounted for gas) for financial benefits. Furthermore, depending on the results and their observation, it is directed to enhance the maximum allowable working/operating pressure (MAOP) of the system to 1235 PSIG from the current round about 900 PSIG, such that the capacity of the network could be entirely utilized. In gross, the results depict that the current model is very efficient and provides excellent results in the minimum possible time.

Keywords: natural gas, pipeline network, UFG, transmission pack, AGA

Procedia PDF Downloads 71

Authors: Sajid Maqsood, Aysha Al Rashedi, Aisha Abushelaibi, Kusaimah Manheem

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Impact of different natural antioxidants on lipid oxidation, microbial load and sensorial quality in ground camel meat (leg region) during 9 days of refrigerated storage were investigated. Control camel meat showed higher lipid oxidation products (Peroxide value and Thiobarbituric acid reactive substances (TBARS)) during the storage period. Upon addition of different natural antioxidants PV and TBARS were retarded, especially in samples added with tannic acid (TA), catechin (CT) and gallic acid (GA) (p<0.05). Haem iron content decreased with increasing storage period and was found to be lower in samples added with caffeic acid (CA) and gallic acid (GA) at the end of storage period (p<0.05). Furthermore, lower mesophilic bacterial count (MBC) and psychrophilic bacterial counts (PBC) were observed in TA and CT treated samples compared to control and other samples (p<0.05). Camel meat treated with TA and CT also received higher likeness scores for colour, odor and overall appearance compared to control samples (p<0.05). Therefore, adding different natural antioxidants especially TA and CT showed retarding effect on lipid oxidation and microbial growth and were also effective in maintaining sensory attributes (color and odor) of ground camel meat during storage at 4°C. Hence, TA and CT could be considered as the potential natural antioxidant for preserving the quality of the camel meat displayed at refrigerated shelves.

Keywords: natural antioxidants, lipid oxidation, quality, camel meat

Procedia PDF Downloads 410