Search results for: pharmaceutical calculations

Authors: V. E. Messerle, A. L. Mosse, O. A. Lavrichshev, A. N. Nikonchuk, A. B. Ustimenko

Abstract:

One of the most serious environmental problems today is pollution by biomedical waste (BMW), which in most cases has undesirable properties such as toxicity, carcinogenicity, mutagenicity, fire. Sanitary and hygienic survey of typical solid BMW, made in Belarus, Kazakhstan, Russia and other countries shows that their risk to the environment is significantly higher than that of most chemical wastes. Utilization of toxic BMW requires use of the most universal methods to ensure disinfection and disposal of any of their components. Such technology is a plasma technology of BMW processing. To implement this technology a thermodynamic analysis of the plasma processing of BMW was fulfilled and plasma-box furnace was developed. The studies have been conducted on the example of the processing of bone. To perform thermodynamic calculations software package Terra was used. Calculations were carried out in the temperature range 300 - 3000 K and a pressure of 0.1 MPa. It is shown that the final products do not contain toxic substances. From the organic mass of BMW synthesis gas containing combustible components 77.4-84.6% was basically produced, and mineral part consists mainly of calcium oxide and contains no carbon. Degree of gasification of carbon reaches 100% by the temperature 1250 K. Specific power consumption for BMW processing increases with the temperature throughout its range and reaches 1 kWh/kg. To realize plasma processing of BMW experimental installation with DC plasma torch of 30 kW power was developed. The experiments allowed verifying the thermodynamic calculations. Wastes are packed in boxes weighing 5-7 kg. They are placed in the box furnace. Under the influence of air plasma flame average temperature in the box reaches 1800 OC, the organic part of the waste is gasified and inorganic part of the waste is melted. The resulting synthesis gas is continuously withdrawn from the unit through the cooling and cleaning system. Molten mineral part of the waste is removed from the furnace after it has been stopped. Experimental studies allowed determining operating modes of the plasma box furnace, the exhaust gases was analyzed, samples of condensed products were assembled and their chemical composition was determined. Gas at the outlet of the plasma box furnace has the following composition (vol.%): CO - 63.4, H2 - 6.2, N2 - 29.6, S - 0.8. The total concentration of synthesis gas (CO + H2) is 69.6%, which agrees well with the thermodynamic calculation. Experiments confirmed absence of the toxic substances in the final products.

Keywords: biomedical waste, box furnace, plasma torch, processing, synthesis gas

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Authors: M. S. Abd El-Sadek, M. A. Omar, Gharib M. Taha

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In recent years, photocatalytic degradation of various kinds of organic and inorganic pollutants using semiconductor powders as photocatalysts has been extensively studied. Owing to its relatively high photocatalytic activity, biological and chemical stability, low cost, nonpoisonous and long stable life, Tin oxide materials have been widely used as catalysts in chemical reactions, including synthesis of vinyl ketone, oxidation of methanol and so on. Tin oxide (SnO₂), with a rutile-type crystalline structure, is an n-type wide band gap (3.6 eV) semiconductor that presents a proper combination of chemical, electronic and optical properties that make it advantageous in several applications. In the present work, SnO₂ nanoparticles were synthesized at room temperature by the sol-gel process and thermohydrolysis of SnCl₂ in isopropanol by controlling the crystallite size through calculations. The synthesized nanoparticles were identified by using XRD analysis, TEM, FT-IR, and Uv-Visible spectroscopic techniques. The crystalline structure and grain size of the synthesized samples were analyzed by X-Ray diffraction analysis (XRD) and the XRD patterns confirmed the presence of tetragonal phase SnO₂. In this study, Methylene blue degradation was tested by using SnO₂ nanoparticles (at different calculations temperatures) as a photocatalyst under sunlight as a source of irradiation. The results showed that the highest percentage of degradation of Methylene blue dye was obtained by using SnO₂ photocatalyst at calculations temperature 800 ᵒC. The operational parameters were investigated to be optimized to the best conditions which result in complete removal of organic pollutants from aqueous solution. It was found that the degradation of dyes depends on several parameters such as irradiation time, initial dye concentration, the dose of the catalyst and the presence of metals such as silver as a dopant and its concentration. Percent degradation was increased with irradiation time. The degradation efficiency decreased as the initial concentration of the dye increased. The degradation efficiency increased as the dose of the catalyst increased to a certain level and by further increasing the SnO₂ photocatalyst dose, the degradation efficiency is decreased. The best degradation efficiency on which obtained from pure SnO₂ compared with SnO₂ which doped by different percentage of Ag.

Keywords: SnO₂ nanoparticles, a sol-gel method, photocatalytic applications, methylene blue, degradation efficiency

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Authors: Gökçen A. Çiftçioğlu, M. A. Neşet Kadırgan, Figen Kadırgan

Abstract:

Solar energy, since it is available every day, is seen as one of the most valuable renewable energy resources. Thus, the energy of sun should be efficiently used in various applications. The most known applications that use solar energy are heating water and spaces. High efficiency solar collectors need appropriate selective surfaces to absorb the heat. Selective surfaces (Selektif-Sera) used in this study are applied to flat collectors, which are produced by a roll to roll cost effective coating of nano nickel layers, developed in Selektif Teknoloji Co. Inc. Efficiency of flat collectors using Selektif-Sera absorbers are calculated in collaboration with Institute for Solar Technik Rapperswil, Switzerland. The main cause of high energy consumption in industry is mostly caused from low temperature level processes. There is considerable effort in research to minimize the energy use by renewable energy sources such as solar energy. A feasibility study will be presented to obtain the potential of solar thermal energy utilization in the textile industry using these solar collectors. For the feasibility calculations presented in this study, textile dyeing and finishing factory located at Kahramanmaras is selected since the geographic location was an important factor. Kahramanmaras is located in the south east part of Turkey thus has a great potential to have solar illumination much longer. It was observed that, the collector area is limited by the available area in the factory, thus a hybrid heating generating system (lignite/solar thermal) was preferred in the calculations of this study to be more realistic. During the feasibility work, the calculations took into account the preheating process, where well waters heated from 15 °C to 30-40 °C by using the hot waters in heat exchangers. Then the preheated water was heated again by high efficiency solar collectors. Economic comparison between the lignite use and solar thermal collector use was provided to determine the optimal system that can be used efficiently. The optimum design of solar thermal systems was studied depending on the optimum collector area. It was found that the solar thermal system is more economic and efficient than the merely lignite use. Return on investment time is calculated as 5.15 years.

Keywords: energy, renewable energy, selective surface, solar collector

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Authors: Fakhreldin O. Suliman, Alia H. Al-Battashi

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This work explored the interaction of three different imidazoline drugs, naphazoline nitrate (NPH), oxymetazoline hydrochloride (OXY) and xylometazoline hydrochloride (XYL) with two different synthesized cucurbit[n]urils CB[n], cucurbit[7]uril (CB[7]) and cucuribit[8]uril (CB[8]). Three binary inclusion complexes have been investigated in solution and in the solid state. The solid complexes were obtained by lyophilization, whereas the physical mixtures of guests and hosts at a stoichiometric ratio of 1:1 were obtained for each drug. 1HNMR, electrospray ionization mass spectrometry (ESI-MS), and matrix-assisted laser desorption-ionization time-of-flight (MALDI-TOF) mass spectrometry was used to study the complexes prepared in aqueous media. The lyophilized solid complexes were characterized by Fourier transform-infrared spectroscopy (FT-IR), powder X-ray diffractometry (PXRD), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). MS, FT-IR and PXRD experimental results established in this work reveal that NPH, OXY and XYL molecules form stable inclusion complexes with the two hosts. The TGA and DSC confirmed the enhancement of the thermal stability of each drug and the production of a thermally stable solid complex. The 1HNMR has shown that the protons of the guests faced shifting in ppm and broadening of their peaks upon the formation of inclusion complexes with the selected CB[n]. The aromatic protons of the guest exhibited the highest changes in the chemical shifts and shape of the NMR peaks, suggesting their inclusion into the cavity of the CB[n]. The diffusion coefficients (D), developed from the diffusion-controlled NMR Spectroscopy (DOSY) measurements, for the complexation of the selected imidazoline drugs with CB[7] and CB[8], were decreased in the presence of hosts compared to the free guests indicating the formation of the guest-host adduct. Furthermore, we conducted molecular dynamic simulations and quantum mechanics calculations on these complexes. The results of the theoretical study corroborate the experimental findings and have also shed light on the mechanism of inclusion of the guests into the two hosts. This study generates initial data for potential drug delivery or drug formulation systems for these three selected imidazoline drug compounds based on their inclusion into the CB[n] cavities.

Keywords: cucurbit[n]urils, imidazoline, inclusion complexes, molecular dynamics, DFT calculations, mass spectrometry

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Authors: Sivakumar Kottapalli, Abdesselam Abdelouas, Christoph Hartnack

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Spent nuclear fuel generates a mixed field of ionizing radiation to the water. This radiation field is generally dominated by gamma rays and a limited flux of fast neutrons. The fuel cladding effectively attenuates beta and alpha particle radiation. Small fraction of the spent nuclear fuel exhibits some degree of fuel cladding penetration due to pitting corrosion and mechanical failure. Breaches in the fuel cladding allow the exposure of small volumes of water in the cask to alpha and beta ionizing radiation. The safety of the transport of radioactive material is assured by the package complying with the IAEA Requirements for the Safe Transport of Radioactive Material SSR-6. It is of high interest to avoid generation of hydrogen inside the cavity which may to an explosive mixture. The risk of hydrogen production along with other radiation gases should be analyzed for a typical spent fuel for safety issues. This work aims to perform a realistic study of the production of hydrogen by radiolysis assuming most penalizing initial conditions. It consists in the calculation of the radionuclide inventory of a pellet taking into account the burn up and decays. Westinghouse 17X17 PWR fuel has been chosen and data has been analyzed for different sets of enrichment, burnup, cycles of irradiation and storage conditions. The inventory is calculated as the entry point for the simulation studies of hydrogen production by radiolysis kinetic models by MAKSIMA-CHEMIST. Dose rates decrease strongly within ~45 μm from the fuel surface towards the solution(water) in case of alpha radiation, while the dose rate decrease is lower in case of beta and even slower in case of gamma radiation. Calculations are carried out to obtain spectra as a function of time. Radiation dose rate profiles are taken as the input data for the iterative calculations. Hydrogen yield has been found to be around 0.02 mol/L. Calculations have been performed for a realistic scenario considering a capsule containing the spent fuel rod. Thus, hydrogen yield has been debated. Experiments are under progress to validate the hydrogen production rate using cyclotron at > 5MeV (at ARRONAX, Nantes).

Keywords: radiolysis, spent fuel, hydrogen, cyclotron

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Authors: M. Talebzadegan, S. Bina , I. Riazi

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The purpose of this paper is to present an active solar energy system to supply heating demands of the teaching staff dormitory of Islamic Azad University of Ramhormoz. The design takes into account the solar radiations and climate data of Ramhormoz town and is based on the daily warm water consumption for health demands of 450 residents of the dormitory, which is equal to 27000 lit of 50 C° water, and building heating requirements with an area of 3500 m² well-protected by heatproof materials. First, heating demands of the building were calculated, then a hybrid system made up of solar and fossil energies was developed and finally, the design was economically evaluated. Since there is only roof space for using 110 flat solar water heaters, the calculations were made to hybridize solar water heating system with heat pumping system in which solar energy contributes 67% of the heat generated. According to calculations, the Net Present Value “N.P.V.” of revenue stream exceeds “N.P.V.” of cash paid off in this project over three years, which makes economically quite promising. The return of investment and payback period of the project is 4 years. Also, the Internal Rate of Return (IRR) of the project was 25%, which exceeds bank rate of interest in Iran and emphasizes the desirability of the project.

Keywords: solar energy, heat demand, renewable, pollution

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Authors: Sourabh Jain, Parul Madan

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Traffic noise pollution has become a challenging problem for all metro cities of India due to rapid urbanization, growing population and rising number of vehicles and transport development. In Delhi the prime source of noise pollution is vehicular traffic. In Delhi it is found that the ambient noise level (Leq) is exceeding the standard permissible value at all the locations. Noise barriers or enclosures are definitely useful in obtaining effective deduction of traffic noise disturbances in urbanized areas. US’s Federal Highway Administration Model (FHWA) and Calculation of Road Traffic Noise (CORTN) of UK are used to develop spread sheets for noise prediction. Spread sheets are also developed for evaluating effectiveness of existing boundary walls abutting houses in mitigating noise, redesigning them as noise barriers. Study was also carried out to examine the changes in noise level due to designed noise barrier by using both models FHWA and CORTN respectively. During the collection of various data it is found that receivers are located far away from road at Rithala and Moolchand sites and hence extra barrier height needed to meet prescribed limits was less as seen from calculations and most of the noise diminishes by propagation effect.On the basis of overall study and data analysis, it is concluded that FHWA and CORTN models under estimate noise levels. FHWA model predicted noise levels with an average percentage error of -7.33 and CORTN predicted with an average percentage error of -8.5. It was observed that at all sites noise levels at receivers were exceeding the standard limit of 55 dB. It was seen from calculations that existing walls are reducing noise levels. Average noise reduction due to walls at Rithala was 7.41 dB and at Panchsheel was 7.20 dB and lower amount of noise reduction was observed at Friend colony which was only 5.88. It was observed from analysis that Friends colony sites need much greater height of barrier. This was because of residential buildings abutting the road. At friends colony great amount of traffic was observed since it is national highway. At this site diminishing of noise due to propagation effect was very less.As FHWA and CORTN models were developed in excel programme, it eliminates laborious calculations of noise. There was no reflection correction in FHWA models as like in CORTN model.

Keywords: IFHWA, CORTN, Noise Sources, Noise Barriers

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Authors: C. Rajalakshmi, Vibin Ipe Thomas

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Sonogashira coupling reactions are widely employed in the synthesis of molecules of biological and pharmaceutical importance. Copper catalyzed Sonogashira coupling reactions are gaining importance owing to the low cost and less toxicity of copper as compared to the palladium catalyst. In the present work, a detailed computational study has been carried out on the Sonogashira coupling reaction between aryl halides and terminal alkynes catalyzed by Copper (I) species with trans-1, 2 Diaminocyclohexane as ligand. All calculations are performed at Density Functional Theory (DFT) level, using the hybrid Becke3LYP functional. Cu and I atoms are described using an effective core potential (LANL2DZ) for the inner electrons and its associated double-ζ basis set for the outer electrons. For all other atoms, 6-311G+* basis set is used. We have identified that the active catalyst species is a neutral 3-coordinate trans-1,2 diaminocyclohexane ligated Cu (I) alkyne complex and found that the oxidative addition and reductive elimination occurs in a single step proceeding through one transition state. This is owing to the ease of reductive elimination involving coupling of Csp2-Csp carbon atoms and the less stable Cu (III) intermediate. This shows the mechanism of copper catalyzed Sonogashira coupling reactions are quite different from those catalyzed by palladium. To gain further insights into the mechanism, substrates containing various functional groups are considered in our study to traverse their effect on the feasibility of the reaction. We have also explored the effect of ligand on the catalytic cycle of the coupling reaction. The theoretical results obtained are in good agreement with the experimental observation. This shows the relevance of a combined theoretical and experimental approach for rationally improving the cross-coupling reaction mechanisms.

Keywords: copper catalysed, density functional theory, reaction mechanism, Sonogashira coupling

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Authors: Liqiang Gong, Hanguang Fu

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In order to further improve the wear resistance of Hypereutectic High Chromium Cast iron (HHCCI), the effects of different Cu contents on the microstructure and properties of HHCCI were systematically studied. It was found that with the increase of Cu content, the carbide size was refined, and the increase of Cu content led to the increase of austenite and the decrease of hardness in as-cast HHCCI. After heat treatment at 1050 °C, the hardness of HHCCI increased significantly compared with as-cast. And with the increase of Cu content, the hardness of HHCCI increased first and then decreased, and the hardness was the highest when 0.5 wt.% Cu was added. The increase of copper content promotes the precipitation of secondary carbides and makes the interface between α-Fe and M23C6-type secondary carbides a semi-coherent boundary. With the increase of Cu content, the wear loss of HHCCI decreased after heat treatment at 1050 °C, and the wear resistance improved. When the Cu content increased to 1.0 wt.%, the wear resistance of HHCCI was the best, which was 2.6 times that of copper-free HHCCI. The continued increase of copper content has no obvious effect on the wear resistance of HHCCI. In addition, a small amount of Cu tends to adsorb on the (0001) preferential growth surface of M₇C₃-type carbides, thereby refining the carbides. From the First-principles calculations, the solid solution strengthening effect of Cu on the matrix and the adsorption and refinement of carbides were revealed, and the influence mechanism on the wear resistance of HHCCI was characterized.

Keywords: hypereutectic high chromium cast iron, cu alloying, carbides, wear resistance, first-principles calculations

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Authors: Gelila Tamyalew, Asres Abitie

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Community Pharmacists (CPs) have a significant part in consumer choice in the rational use of LMPPs. The opinion of pharmacists regarding branded and generic medications can offer a perception of the potential obstacles that might have to be overcome to advance generic medicine utilization. Many factors affect CPs' attitudes negatively toward LMPPs. Therefore, the current study assessed factors that can affect CPs' attitudes toward LMPPs. In the regression analysis of variables, three variables were associated with CPs' attitudes toward LMPPs. These are; maximum educational status, professional status, and year of experience in community pharmacy practice. Moreover, lack of belief in LMPPs, substitution agreement with the prescriber, cost-effectiveness of LMPPs, and consumer preference/demand were the most influencing reasons for the selection of LMPPs. In conclusion, the attitude of CPs seems suboptimal that requires an intervention to optimize LMPP utilization.

Keywords: locally manufactured pharmaceutical products, attitude, community pharmacist, Ethiopia

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Authors: Aimad Oulebsir, Toufik Chaabane, Venkataraman Sivasankar, André Darchen, Titus A. M. Msagati

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Currently, the presence of pharmaceutical substances in the environment is an emerging pollution leading to the disruption of ecosystems. Indeed, water loaded with pharmaceutical residues is an issue that has raised the attention of researchers. The aim of this study was to monitor the effectiveness of the alumina electro-generated by the adsorption process the iron of well water for the production of drugs. The Fe2+ was removed from wastewater by adsorption in a batch cell. Performance results of iron removal by alumina electro-generated revealed that the efficiency of the carrier in the method of electro-generated adsorption. The overall Fe2+ of the synthetically solutions and simulated effluent removal efficiencies reached 75% and 65%, respectively. The application of models and isothermal adsorption kinetics complement the results obtained experimentally. Desorption of iron was investigated using a solution of 0.1M NaOH. Regeneration of the tests shows that the adsorbent maintains its capacity after five adsorption/desorption cycles.

Keywords: electrocoagulation, aluminum electrode, electrogenerated alumina, iron, adsorption/desorption

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Authors: Luphumlo Ncanywa, Paul Watts

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Malaria is a disease that kills approximately one million people annually. Children and pregnant women in sub-Saharan Africa lost their lives due to malaria. Malaria continues to be one of the major causes of death, especially in poor countries in Africa. Decrease the burden of malaria and save lives is very essential. There is a major concern about malaria parasites being able to develop resistance towards antimalarial drugs. People are still dying due to lack of medicine affordability in less well-off countries in the world. If more people could receive treatment by reducing the cost of drugs, the number of deaths in Africa could be massively reduced. There is a shortage of pharmaceutical manufacturing capability within many of the countries in Africa. However one has to question how Africa would actually manufacture drugs, active pharmaceutical ingredients or medicines developed within these research programs. It is quite likely that such manufacturing would be outsourced overseas, hence increasing the cost of production and potentially limiting the full benefit of the original research. As a result the last few years has seen major interest in developing more effective and cheaper technology for manufacturing generic pharmaceutical products. Micro-reactor technology (MRT) is an emerging technique that enables those working in research and development to rapidly screen reactions utilizing continuous flow, leading to the identification of reaction conditions that are suitable for usage at a production level. This emerging technique will be used to develop antimalarial drugs. It is this system flexibility that has the potential to reduce both the time was taken and risk associated with transferring reaction methodology from research to production. Using an approach referred to as scale-out or numbering up, a reaction is first optimized within the laboratory using a single micro-reactor, and in order to increase production volume, the number of reactors employed is simply increased. The overall aim of this research project is to develop and optimize synthetic process of antimalarial drugs in the continuous processing. This will provide a step change in pharmaceutical manufacturing technology that will increase the availability and affordability of antimalarial drugs on a worldwide scale, with a particular emphasis on Africa in the first instance. The research will determine the best chemistry and technology to define the lowest cost manufacturing route to pharmaceutical products. We are currently developing a method to synthesize Lumefantrine in continuous flow using batch process as bench mark. Lumefantrine is a dichlorobenzylidine derivative effective for the treatment of various types of malaria. Lumefantrine is an antimalarial drug used with artemether for the treatment of uncomplicated malaria. The results obtained when synthesizing Lumefantrine in a batch process are transferred into a continuous flow process in order to develop an even better and reproducible process. Therefore, development of an appropriate synthetic route for Lumefantrine is significant in pharmaceutical industry. Consequently, if better (and cheaper) manufacturing routes to antimalarial drugs could be developed and implemented where needed, it is far more likely to enable antimalarial drugs to be available to those in need.

Keywords: antimalarial, flow, lumefantrine, synthesis

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Authors: Eslam Dabbish, Fortuna Ponte, Stefano Scoditti, Emilia Sicilia, Gloria Mazzone

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The medical techniques based on the use of light for activating the drug are occupying a prominent place in the cancer treatment due to their selectivity that contributes to reduce undesirable side effects of conventional chemotherapy. Among these therapeutic treatments, photodynamic therapy (PDT) and photoactivated chemotherapy (PACT) are emerging as complementary approaches for selective destruction of neoplastic tissue through direct cellular damage. Both techniques rely on the employment of a molecule, photosensitizer (PS), able to absorb within the so-called therapeutic window. Thus, the exposure to light of otherwise inert molecules promotes the population of excited states of the drug, that in PDT are able to produce the cytotoxic species, such as 1O2 and other ROS, in PACT can be responsible of the active species release or formation. Following the success of cisplatin in conventional treatments, many other transition metal complexes were explored as anticancer agents for applications in different medical approaches, including PDT and PACT, in order to improve their chemical, biological and photophysical properties. In this field, several crucial characteristics of candidate PSs can be accurately predicted from first principle calculations, especially in the framework of density functional theory and its time-dependent formulation, contributing to the understanding of the entire photochemical pathways involved which can ultimately help in improving the efficiency of a drug. A brief overview of the outcomes on some platinum and ruthenium-based PSs proposed for the application in the two phototherapies will be provided.

Keywords: TDDFT, metal complexes, PACT, PDT

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Authors: Fatima Gouiferda

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Uncertainty and competitiveness are changing firm’s environment to become more complicated. The competition is moving to supply chain’s level, and firms need to collaborate and innovate to survive. In the current economy, common efforts between organizations and developing new capacities mutually are the key resources in gaining collaborative advantage and enhancing supply chain performance. The purpose of this paper is to explore different practices of collaboration activities that exist in the pharmaceutical industry of Morocco. Also, to inquire how these practices affect supply chain performance. The exploration is based on interpretativism research paradigm. Data were collected through semi-structured interviews from supply chain practitioners. Qualitative data was analyzed via Iramuteq software to explore different themes of the study.The findings include descriptive analysis as a result of data processing using Iramuteq. It also encompasses the content analysis of the themes extracted from interviews.

Keywords: inter-firm relationships, collaboration, supply chain innovation, morocco

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Authors: Marcin Szlachetka, Konrad Pietrykowski

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Modeling of a combustion process in a 9-cylinder aircraft engine is presented. The simulations of the combustion process in the IC engine have provided the information on the spatial and time distributions of selected quantities within the combustion chamber of the engine. The numerical analysis results have been compared with the results of indication process of the engine on the test stand. Modeling of combustion process an auto-ignited IC engine in the AVL Fire was carried out within the study. For the calculations, a ECFM-3Z model was used. Verification of simulation results was carried out by comparison of the pressure in the cylinder. The courses of indicated pressure, obtained from the simulations and during the engine tests mounted on a test stand were compared. The engine was braked by the propeller, which results in an adequate external power characteristics. The test object is a modified ASz-62IR engine with the injection system. The engine was running at take-off power. To check the optimum ignition timing regarding power, calculations, tests were performed for 7 different moments of ignition. The analyses of temperature distribution in the cylinder depending on the moments of ignition were carried out. Additional the course of pressure in the cylinder at different angles of ignition delays of the second spark plug were examined. The swirling of the mixture in the combustion chamber was also analysed. It has been shown that the largest vortexes occur in the middle of the chamber, and gets smaller, closer to the combustion chamber walls. This work has been financed by the Polish National Centre for Research and Development, INNOLOT, under Grant Agreement No. INNOLOT/I/1/NCBR/2013.

Keywords: CFD, combustion, internal combustion engine, aircraft engine

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Authors: M. Talebzadegan, S. Bina, I. Riazi

Abstract:

The purpose of this paper is to present an active solar energy system to supply heating demands of the teaching staff dormitory of the Islamic Azad University of Ramhormoz. The design takes into account the solar radiations and climate data of Ramhormoz town and is based on the daily warm water consumption for health demands of 450 residents of the dormitory, which is equal to 27000 lit of 50-C° water, and building heating requirements with an area of 3500 m² well-protected by heatproof materials. First, heating demands of the building were calculated, then a hybrid system made up of solar and fossil energies was developed and finally, the design was economically evaluated. Since there is only roof space for using 110 flat solar water heaters, the calculations were made to hybridize solar water heating system with heat pumping system in which solar energy contributes 67% of the heat generated. According to calculations, the net present value “N.P.V.” of revenue stream exceeds “N.P.V.” of cash paid off in this project over three years, which makes economically quite promising. The return of investment and payback period of the project is 4 years. Also, the internal rate of return (IRR) of the project was 25%, which exceeds bank rate of interest in Iran and emphasizes the desirability of the project.

Keywords: Solar energy, Heat Demand, Renewable , Pollution

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Authors: Neritan Shkodrani, Klearta Rrushi, Anxhela Shaha

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Generally, the design of axial load capacity of deep foundations is based on the data provided from field tests, such as SPT (Standard Penetration Test) and CPT (Cone Penetration Test) tests. This paper reports the results of axial load capacity analysis of drilled shafts at a construction site at Semani, in Fier county, Fier prefecture in Albania. In this case, the axial load capacity analyses are based on the data of 416 SPT tests and 12 CPTU tests, which are carried out in this site construction using 12 boreholes (10 borings of a depth 30.0 m and 2 borings of a depth of 80.0m). The considered foundation widths range from 0.5m to 2.5 m and foundation embedment lengths is fixed at a value of 25m. SPT – based analytical methods from the Japanese practice of design (Building Standard Law of Japan) and CPT – based analytical Eslami and Fellenius methods are used for obtaining axial ultimate load capacity of drilled shafts. The considered drilled shaft (25m long and 0.5m - 2.5m in diameter) is analyzed for the soil conditions of each borehole. The values obtained from sets of calculations are shown in different charts. Then the reported axial load capacity values acquired from SPT and CPTU data are compared and some conclusions are found related to the mentioned methods of calculations.

Keywords: deep foundations, drilled shafts, axial load capacity, ultimate load capacity, allowable load capacity, SPT test, CPTU test

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Authors: Iftikhar Hussain, Muhammad Ahmad, Xi Chen, Li Yuxiang

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Transition metal phosphides and phosphates are newly emerged electrode material candidates in energy storage devices. For the first time, we report uniformly distributed, interconnected, and well-aligned two-dimensional nanosheets made from trimetallic Zn-Co-Ga phosphate (ZCGP) electrode materials with preserved crystal phase. It is found that the ZCGP electrode material exhibits about 2.85 and 1.66 times higher specific capacity than mono- and bimetallic phosphate electrode materials at the same current density. The trimetallic ZCGP electrode exhibits superior conductivity, lower internal resistance (IR) drop, and high Coulombic efficiency compared to mono- and bimetallic phosphate. The charge storage mechanism is studied for mono- bi- and trimetallic electrode materials, which illustrate the diffusion-dominated battery-type behavior. By means of density functional theory (DFT) calculations, ZCGP shows superior metallic conductivity due to the modified exchange splitting originating from 3d-orbitals of Co atoms in the presence of Zn and Ga. Moreover, a hybrid supercapacitor (ZCGP//rGO) device is engineered, which delivered a high energy density (ED) of 40 W h kg⁻¹ and a high-power density (PD) of 7,745 W kg⁻¹, lighting 5 different colors of light emitting diodes (LEDs). These outstanding results confirm the promising battery-type electrode materials for energy storage applications.

Keywords: trimetallic phosphate, nanosheets, DFT calculations, hybrid supercapacitor, binder-free, synergistic effect

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Authors: Anandkumar Rshindhe

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Patents are considered as good monopoly in India. It is a mechanism by which the inventor is encouraged to do invention and also to make available to the society at large with a new useful technology. Patent system does not provide any protection to the invention itself but to the claims (rights) which the patentee has identified in relation to his invention. Thus the patentee is granted monopoly to the extent of his recognition of his own rights in the form of utilities and all other utilities of invention are for the public. Thus we find both benefit to the inventor and the public at large that is the ultimate consumer. But developing any such technology is not free of cost. Inventors do a lot of investment in the coming out with a new technologies. One such example if of Pharmaceutical industries. These pharmaceutical Industries do lot of research and invest lot of money, time and labour in coming out with these invention. Once invention is done or process identified, in order to protect it, inventors approach Patent system to protect their rights in the form of claim over invention. The patent system takes its own time in giving recognition to the invention as patent. Even after the grant of patent the pharmaceutical companies need to comply with many other legal formalities to launch it as a drug (medicine) in market. Thus major portion in patent term is unproductive to patentee and whatever limited period the patentee gets would be not sufficient to recover the cost involved in invention and as a result price of patented product is raised very much, just to recover the cost of invent. This is ultimately a burden on consumer who is paying more only because the legislature has failed to provide for the delay and loss caused to patentee. This problem can be effectively remedied if Patent Term extension is done. Due to patent term extension, the inventor gets some more time in recovering the cost of invention. Thus the end product is much more cheaper compared to non patent term extension.The basic question here arises is that when the patent period granted to a patentee is only 20 years and out of which a major portion is spent in complying with necessary legal formalities before making the medicine available in market, does the company with the limited period of monopoly recover its investment made for doing research. Further the Indian patent Act has certain provisions making it mandatory on the part of patentee to make its patented invention at reasonable affordable price in India. In the light of above questions whether extending the term of patent would be a proper solution and a necessary requirement to protect the interest of patentee as well as the ultimate consumer. The basic objective of this paper would be to check the implications of Extending the Patent term on Indian Consumers. Whether it provides the benefits to the patentee, consumer or a hardship to the Generic industry and consumer.

Keywords: patent term extention, consumer interest, generic drug industry, pharmaceutical industries

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Authors: Abbas Al-Refaie, Ruba Najdawi, Nour Bata, Mohammad D. AL-Tahat

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The pharmaceutical industry is an important component of health care systems throughout the world. Measurement of a production unit-performance is crucial in determining whether it has achieved its objectives or not. This paper applies data envelopment (DEA) window analysis to assess the efficiencies of two packaging lines; Allfill (new) and DP6, in the Penicillin plant in a Jordanian Medical Company in 2010. The CCR and BCC models are used to estimate the technical efficiency, pure technical efficiency, and scale efficiency. Further, the Malmquist productivity index is computed to measure then employed to assess productivity growth relative to a reference technology. Two primary issues are addressed in computation of Malmquist indices of productivity growth. The first issue is the measurement of productivity change over the period, while the second is to decompose changes in productivity into what are generally referred to as a ‘catching-up’ effect (efficiency change) and a ‘frontier shift’ effect (technological change). Results showed that DP6 line outperforms the Allfill in technical and pure technical efficiency. However, the Allfill line outperforms DP6 line in scale efficiency. The obtained efficiency values can guide production managers in taking effective decisions related to operation, management, and plant size. Moreover, both machines exhibit a clear fluctuations in technological change, which is the main reason for the positive total factor productivity change. That is, installing a new Allfill production line can be of great benefit to increasing productivity. In conclusions, the DEA window analysis combined with the Malmquist index are supportive measures in assessing efficiency and productivity in pharmaceutical industry.

Keywords: window analysis, malmquist index, efficiency, productivity

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

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A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs, and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine-learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient but not the magnitude. A neural network with two hidden layers were then used to learn the coefficient magnitudes along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction

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Authors: Andreas Stollwitzer, Lara Bettinelli, Josef Fink

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The expansion of the high-speed rail network over the past decades has resulted in new challenges for engineers, including traffic-induced resonance vibrations of railway bridges. Excessive resonance-induced speed-dependent accelerations of railway bridges during high-speed traffic can lead to negative consequences such as fatigue symptoms, distortion of the track, destabilisation of the ballast bed, and potentially even derailment. A realistic prognosis of bridge vibrations during high-speed traffic must not only rely on the right choice of an adequate calculation model for both bridge and train but first and foremost on the use of dynamic model parameters which reflect reality appropriately. However, comparisons between measured and calculated bridge vibrations are often characterised by considerable discrepancies, whereas dynamic calculations overestimate the actual responses and therefore lead to uneconomical results. This gap between measurement and calculation constitutes a complex research issue and can be traced to several causes. One major cause is found in the dynamic properties of the ballasted track, more specifically in the persisting, substantial uncertainties regarding the consideration of the ballasted track (mechanical model and input parameters) in dynamic calculations. Furthermore, the discrepancy is particularly pronounced concerning the damping values of the bridge, as conservative values have to be used in the calculations due to normative specifications and lack of knowledge. By using a large-scale test facility, the analysis of the dynamic behaviour of ballasted track has been a major research topic at the Institute of Structural Engineering/Steel Construction at TU Wien in recent years. This highly specialised test facility is designed for isolated research of the ballasted track's dynamic stiffness and damping properties – independent of the bearing structure. Several mechanical models for the ballasted track consisting of one or more continuous spring-damper elements were developed based on the knowledge gained. These mechanical models can subsequently be integrated into bridge models for dynamic calculations. Furthermore, based on measurements at the test facility, model-dependent stiffness and damping parameters were determined for these mechanical models. As a result, realistic mechanical models of the railway bridge with different levels of detail and sufficiently precise characteristic values are available for bridge engineers. Besides that, this contribution also presents another practical application of such a bridge model: Based on the bridge model, determination equations for the damping factor (as Lehr's damping factor) can be derived. This approach constitutes a first-time method that makes the damping factor of a railway bridge calculable. A comparison of this mathematical approach with measured dynamic parameters of existing railway bridges illustrates, on the one hand, the apparent deviation between normatively prescribed and in-situ measured damping factors. On the other hand, it is also shown that a new approach, which makes it possible to calculate the damping factor, provides results that are close to reality and thus raises potentials for minimising the discrepancy between measurement and calculation.

Keywords: ballasted track, bridge dynamics, damping, model design, railway bridges

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Authors: Parisa Amouzgar, Chan Eng Seng, Babak Salamatinia

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Pharmaceutical products are being increasingly detected in the environment. However, conventional treatment systems do not provide an adequate treatment for pharmaceutical drug elimination and still there is not a regulated standard for their limitation in water. Since decades before, pharmaceuticals have been in the water but only recently, their levels in the environment have been recognized and quantified as potentially hazardous to ecosystems. In this study chitosan with a bio-based NAC (Ct-NAC) were made as beads with extrusion dripping method and investigated for acetaminophen removal from water. The effects of beading parameters such as flow rate in dripping, the distance from dipping tip to the solution surface, concentration of chitosan and percentage of NAC were analyzed to find the optimum condition. Based on the results, the overall adsorption rate and removal efficiency increased during the time till the equilibrium rate which was 80% removal of acetaminophen. The maximum adsorption belonged to the beads with 1.75% chitosan, 60% NAC, flow-rate of 1.5 ml/min while the distance of dripping was 22.5 cm.

Keywords: pharmaceuticals, water treatment, chitosan nano activated carbon beads, Acetaminophen

Procedia PDF Downloads 334

Authors: Reginald Anyanwu

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Enzymes are biological molecules that significantly regulate the rate of almost all of the chemical reactions that take place within cells, and have been widely used for products’ innovations. They are vital for life and serve a wide range of important functions in the body, such as aiding in digestion and metabolism. The present study was aimed at finding out the extent to which biological molecules have been utilized by pharmaceutical, food and beverage, and biofuel industries in commercial and scale up applications. Taking into account the escalating business opportunities in this vertical, biotech firms have also been penetrating enzymes industry especially that of food. The aim of the study therefore was to find out how biocatalysis can be successfully deployed; how enzyme application can improve industrial processes. To achieve the purpose of the study, the researcher focused on the analytical tools that are critical for the scale up implementation of enzyme immobilization to ascertain the extent of increased product yield at minimum logistical burden and maximum market profitability on the environment and user. The researcher collected data from four pharmaceutical companies located at Anambra state and Imo state of Nigeria. Questionnaire items were distributed to these companies. The researcher equally made a personal observation on the applicability of these biological molecules on innovative Products since there is now shifting trends toward the consumption of healthy and quality food. In conclusion, it was discovered that enzymes have been widely used for products’ innovations but there are however variations on their applications. It was also found out that pivotal contenders of enzymes market have lately been making heavy investments in the development of innovative product solutions. It was recommended that the applications of enzymes on innovative products should be widely practiced.

Keywords: enzymes, pharmaceuticals, process development, quality food consumption, scale-up applications

Procedia PDF Downloads 124

Authors: Elena Pummer, Holger Schuettrumpf

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By today underground pumped storage plants as an outstanding alternative for classical pumped storage plants do not exist. They are needed to ensure the required balance between production and demand of energy. As a short to medium term storage pumped storage plants have been used economically over a long period of time, but their expansion is limited locally. The reasons are in particular the required topography and the extensive human land use. Through the use of underground reservoirs instead of surface lakes expansion options could be increased. Fulfilling the same functions, several hydrodynamic processes result in the specific design of the underground reservoirs and must be implemented in the planning process of such systems. A combined 3D numerical and experimental approach leads to currently unknown results about the occurring wave types and their behavior in dependence of different design and operating criteria. For the 3D numerical simulations, OpenFOAM was used and combined with an experimental approach in the laboratory of the Institute of Hydraulic Engineering and Water Resources Management at RWTH Aachen University, Germany. Using the finite-volume method and an explicit time discretization, a RANS-Simulation (k-ε) has been run. Convergence analyses for different time discretization, different meshes etc. and clear comparisons between both approaches lead to the result, that the numerical and experimental models can be combined and used as hybrid model. Undular bores partly with secondary waves and breaking bores occurred in the underground reservoir. Different water levels and discharges change the global effects, defined as the time-dependent average of the water level as well as the local processes, defined as the single, local hydrodynamic processes (water waves). Design criteria, like branches, directional changes, changes in cross-section or bottom slope, as well as changes in roughness have a great effect on the local processes, the global effects remain unaffected. Design calculations for underground pumped storage plants were developed on the basis of existing formulae and the results of the hybrid approach. Using the design calculations reservoirs heights as well as oscillation periods can be determined and lead to the knowledge of construction and operation possibilities of the plants. Consequently, future plants can be hydraulically optimized applying the design calculations on the local boundary conditions.

Keywords: energy storage, experimental approach, hybrid approach, undular and breaking Bores, 3D numerical approach

Procedia PDF Downloads 196

Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova

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Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.

Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting

Procedia PDF Downloads 142

Authors: Bita Mashayekhi, Seyed Meisam Tabatabaie Nasab

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Intellectual capital is one of the most valuable and important parts of the intangible assets of enterprises especially in knowledge-based enterprises. With respect to increasing gap between the market value and the book value of the companies, intellectual capital is one of the components that can be placed in this gap. This paper uses the value added efficiency of the three components, capital employed, human capital and structural capital, to measure the intellectual capital efficiency of Iranian industries groups, listed in the Tehran Stock Exchange (TSE), using a 8 years period data set from 2005 to 2012. In order to analyze the effect of intellectual capital on the market-to-book value ratio of the companies, the data set was divided into 10 industries, Banking, Pharmaceutical, Metals & Mineral Nonmetallic, Food, Computer, Building, Investments, Chemical, Cement and Automotive, and the panel data method was applied to estimating pooled OLS. The results exhibited that value added of capital employed has a positive significant relation with increasing market value in the industries, Banking, Metals & Mineral Nonmetallic, Food, Computer, Chemical and Cement, and also, showed that value added efficiency of structural capital has a positive significant relation with increasing market value in the Banking, Pharmaceutical and Computer industries groups. The results of the value added showed a negative relation with the Banking and Pharmaceutical industries groups and a positive relation with computer and Automotive industries groups. Among the studied industries, computer industry has placed the widest gap between the market value and book value in its intellectual capital.

Keywords: capital employed, human capital, intellectual capital, market-to-book value, structural capital, value added efficiency

Procedia PDF Downloads 355

Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

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The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

Procedia PDF Downloads 379

Authors: Sayed Kifayat Shah, Tang Zhongjun, Arfa Tanveer

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This study explores the significant heatwave effect on stock return and volatility. Using an ARCH/GARCH approach, it examines the relationship between the heatwave of Karachi, Islamabad, and Lahore on the KSE-100 index. It also explores the impact of heatwave on returns of the pharmaceutical and electronics industries. The empirical results confirm that that stock return is positively related to the heat waves of Karachi, negatively related to that of Islamabad, and is not affected by the heatwave of Lahore. Similarly, pharmaceutical and electronics indices are also positively related to heatwaves. These differences in results can be ascribed to the change in the behavior of the residents of that city. The outcomes are useful for understanding an investor's behavior reacting to weather and fluxes in stock price related to heatwave severity levels. The results can support investors in fixing biases in behavior.

Keywords: ARCH/GARCH model, heat wave, KSE-100 index, stock market return

Procedia PDF Downloads 143