Search results for: chemical kinetics mechanism

Authors: Ishay Wolf

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In this study, the financial position of pension actors in the market during the pension system transition toward a more funded capitalized scheme is explored, mainly via an option benefit model. This is enabled by not considering the economy as a single earning cohort. We analytically demonstrate a socio-economic anomaly in the funded pension system, which is in favor of high earning cohorts on at the expense of low earning cohorts. This anomaly is realized by a lack of insurance and exposure to financial and systemic risks. Furthermore, the anomaly might lead to pension re-reform back to unfunded scheme, mostly due to political pressure. We find that a minimum pension guarantee is a rebalance mechanism to this anomaly, which increases the probability to of the sustainable pension scheme. Specifically, we argue that implementing the guarantee with an intra-generational, risk-sharing mechanism is the most efficient way to reduce the effect of this abnormality. Moreover, we exhibit the convergence process toward implementing minimum pension guarantee in many countries which have capitalized their pension systems during the last three decades, particularly among Latin America and CEE countries.

Keywords: benefits, pension scheme, put option, social security

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Authors: Yeon Woo Seo, Haeyoung Choi, Jung Hyun Jeong

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Recently, the UC phosphors have attracted much attention owing to their wide applicability in areas such as biological fluorescence labeling, three-dimensional color displays, temperature sensor, solar cells, white light emitting diodes (WLEDs), fiber optic communication, anti-counterfeiting and other areas. The UC efficiency is mainly dependent on the host lattice and the interaction between the host lattice and doped ions. Up to date, various host matrices, such as oxides, fluorides, vanadates and phosphates, have been investigated as efficient UC luminescent hosts. Recently, oxide materials with low phonon energy have been investigated as the host matrices of UC materials due to their high chemical durability and physical stability. A series of Sr2CeO4: Tm3+/Yb3+ phosphors with different concentrations of Yb3+ ions have been successfully prepared using the high-energy ball milling method. In this study, we reported the UC luminescent properties of Tm3+/Yb3+ ions co-doped Sr2CeO4 phosphors under an excitation wavelength of 975 nm. Furthermore, the structural and morphological characteristics, as well as the UC luminescence mechanism were investigated in detail. The X-ray diffraction patterns confirmed their orthorhombic structure. Under 975 nm excitation, the emission peaks were observed at 478 nm (blue) and 652 nm (red), corresponding to the 1G4 → 3H6 and 1G4 → 3F4 transitions of Tm3+, respectively. The optimized doping concentration of Yb3+ ion was 10 mol%.

Keywords: Strontium Cerate, up-conversion, luminescence, Tm3+, Yb3+

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Authors: Sonalee Das, Smita Mohanty, S. K. Nayak

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Recent years has witnessed the increasing demand for natural resources and products in polyurethane synthesis because of global warming, sustainable development and oil crisis. For this purpose, different plant oils such as soybean oil, castor oil and linseed oil are extensively used. Moreover, the isocyanate used for the synthesis of polyurethane is derived from petroleum resources. In this present work attempts have been made for the successful synthesis of biobased isocyanate from castor oil with partially biobased isocyanate in presence of catalyst dibutyltin dilaurate (DBTDL). The goal of the present study was to investigate the thermal, mechanical, morphological and chemical properties of the synthesized polyurethane in terms of castor oil modification. The transesterified polyol shows broad and higher hydroxyl value as compared to castor oil which was confirmed by FTIR studies. The FTIR studies also revealed the successful synthesis of bio based polyurethane by showing characteristic peaks at 3300cm-1, 1715cm-1 and 1532cm-1 respectively. The TGA results showed three step degradation mechanism for the synthesized polyurethane from modified and unmodified castor oil. However, the modified polyurethane exhibited higher degradation temperature as compared to unmodified one. The mechanical properties also demonstrated higher tensile strength for modified polyurethane as compared to unmodified one.

Keywords: castor oil, partially biobased Isocyanate, polyurethane synthesis, FTIR

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Authors: Hossein Kheirollahi, Yunhua Luo

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Studying stress and strain trends in the femur and recognizing femur failure mechanism is very important for preventing hip fracture in the elderly. The aim of this study was to identify high stress and strain regions in the femur during normal walking and falling to find the mechanical behavior and failure mechanism of the femur. We developed a finite element model of the femur from the subject’s quantitative computed tomography (QCT) image and used it to identify potentially high stress and strain regions during the single-leg stance and the sideways fall. It was found that fracture may initiate from the superior region of femoral neck and propagate to the inferior region during a high impact force such as sideways fall. The results of this study showed that the femur bone is more sensitive to strain than stress which indicates the effect of strain, in addition to effect of stress, should be considered for failure analysis.

Keywords: finite element analysis, hip fracture, strain, stress

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Authors: Xiaodong Xu, Dan Zhao, Xiujuan Chang, Chunming Li, Huiyun Zhou, Xin Li, Qiang Shi, Shifang Luan, Jinghua Yin

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Polypropylene (PP) is one of the most commonly used plastics because of its low density, outstanding mechanical properties, and low cost. However, its drawbacks such as low surface energy, poor dyeability, lack of chemical functionalities, and poor compatibility with polar polymers and inorganic materials, have restricted the application of PP. To expand its application in biomedical materials, functionalization is considered to be the most effective way. In this study, PP was functionalized with a chiral monomer, (S)-1-acryloylpyrrolidine-2-carboxylic acid ((S)-APCA), by free-radical grafting in the solid phase. The grafting degree of PP-g-APCA was determined by chemical titration method, and the chemical structure of functionalized PP was characterized by FTIR spectroscopy, which confirmed that the chiral monomer (S)-APCA was successfully grafted onto PP. Static water contact angle results suggested that the surface hydrophilicity of PP was significantly improved by solid phase grafting and assistance of surface water treatment. Protein adsorption and platelet adhesion results showed that hemocompatibility of PP was greatly improved by grafting the chiral monomer.

Keywords: functionalization, polypropylene, chiral monomer, hemocompatibility

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Authors: Ali Kuzu

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There are about 800 thousand chemicals in our environment and the number is increasing more than a thousand every year. While most of these chemicals are used as components in various consumer products, some are faced as industrial waste in the environment. Unfortunately, many of these chemicals are hazardous and affect humans. According to the “International Program on Chemical Safety” of World Health Organization; Among the chronic health effects of chemicals, cancer is of major concern. Many substances have found in recent years to be carcinogenic in one or more species of laboratory animals. Especially with respect to long-term effects, the response to a chemical may vary, quantitatively or qualitatively, in different groups of individuals depending on predisposing conditions, such as nutritional status, disease status, current infection, climatic extremes, and genetic features, sex and age of the individuals. Understanding the response of such specific risk groups is an important area of toxicology research. People with age 65+ is defined as “aged (or elderly)”. The elderly population in the world is about 600 million, which corresponds to ~8 percent of the world population. While every 1 of each 4 people is aged in Japan, the elderly population is quite close to 20 percent in many developed countries. And elderly population in these countries is growing more rapidly than the total population. The negative effects of chemicals on elderly take an important place in health-care related issues in last decades. The aged population is more susceptible to the harmful effects of environmental chemicals. According to the poor health of the organ systems in elderly, the ability of their body to eliminate the harmful effects and chemical substances from their body is also poor. With the increasing life expectancy, more and more people will face problems associated with chemical residues.

Keywords: elderly, chemicals’ effects, aged care, care need

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Authors: Jin-Woo Park, Sung-Soo Lee, Nong-Moon Hwang

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The generation of charged nanoparticles in the gas phase during the Chemical Vapor Deposition (CVD) process has been frequently reported with their subsequent deposition into films and nanostructures in many systems such as carbon, silicon and zinc oxide. The microstructure evolution of films and nanostructures is closely related with the size distribution of charged nanoparticles. To confirm the generation of charged nanoparticles during GaN, the generation of GaN charged nanoparticles was examined in an atmospheric pressure CVD process using a Differential Mobility Analyser (DMA) combined with a Faraday Cup Electrometer (FCE). It was confirmed that GaN charged nanoparticles were generated under the condition where GaN nanostructures were synthesized on the bare and Au-coated Si substrates. In addition, the deposition behaviour depends strongly on the charge transfer rate of metal substrates. On the metal substrates of a lower CTR such as Mo, the deposition rate of GaN was much lower than on those of a higher CTR such as Fe. GaN nanowires tend to grow on the substrates of a lower CTR whereas GaN thin films tend to be deposited on the substrates of a higher CTR.

Keywords: chemical vapour deposition, charged cluster model, generation of charged nanoparticles, deposition behaviour, nanostructures, gan, charged transfer rate

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Authors: Zhuoran Shan, Li Wan, Xianchun Zhang

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With an increasing trend of regionalization and polycentricity in Chinese contemporary big cities, “sub-region life circle” turns to be an effective method on rational organization of urban function and spatial structure. By the method of questionnaire, network big data, route inversion on internet map, GIS spatial analysis and logistic regression, this article makes research on characteristic and formation mechanism of “sub-region life circle” based on human high-probability daily activity in Chinese big cities. Firstly, it shows that “sub-region life circle” has been a new general spatial sphere of residents' high-probability daily activity and mobility in China. Unlike the former analysis of the whole metropolitan or the micro community, “sub-region life circle” has its own characteristic on geographical sphere, functional element, spatial morphology and land distribution. Secondly, according to the analysis result with Binary Logistic Regression Model, the research also shows that seven factors including land-use mixed degree and bus station density impact the formation of “sub-region life circle” most, and then analyzes the index critical value of each factor. Finally, to establish a smarter “sub-region life circle”, this paper indicates that several strategies including jobs-housing fit, service cohesion and space reconstruction are the keys for its spatial organization optimization. This study expands the further understanding of cities' inner sub-region spatial structure based on human daily activity, and contributes to the theory of “life circle” in urban's meso-scale.

Keywords: sub-region life circle, characteristic, formation mechanism, human activity, spatial structure

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Authors: José Luiz da Silva Neto, Renato Sipelli Silva, Érick Aragão Ribeiro

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The automation of industrial processes plays a vital role in industries today, becoming an integral and important part of the industrial process and modern production. The process control systems are designed to maximize production, reduce costs and minimize risks in production. However, these systems are generally not deployed methodologies and planning. So that this article describes the development of an automation system of a kitchen preparation of chemicals in the textile industry based on a retrofitting methodology that provides more quality into the process at a lower cost.

Keywords: automation, textile industry, kitchen chemical, information integration

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Authors: Tigist Girma Kidane, Yalew Dessalegn Asfaw

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Abstract: The current investigation aims to measure the longitudinal and transversal three-point bending tests of bamboo fibres polypropylene composites (BFPPCs) for the application of the automobile industry. Research has not been done on the properties of Ethiopian bamboo fibres for the utilization of composite development. The samples of bamboo plants have been harvested in 3–groups of age, 2–harvesting seasons, and 3–regions of bamboo species. Roll milling machine used for the extraction of bamboo fibres which has been developed by the authors. Chemical constituents measured using gravimetric methods. Unidirectional bamboo fibres prepreg has been produced using PP and hot press machine, then BFPPCs were produced using 6 layers of prepregs at automatic hot press machine. Age, harvesting month, and bamboo species have a statistically significant effect on the longitudinal and transverse flexural strength (FS), modulus of elasticity (MOE), and failure strain at α = 0.05 as evaluated by one-way ANOVA. 2–yrs old of BFPPCs have the highest FS and MOE, whereas November has the highest value of flexural properties. The highest to the lowest FS and MOE of BFPPCs has measured in Injibara, Mekaneselam, and Kombolcha, respectively. The transverse 3-point bending test has a lower FS and MOE compared to the longitudinal direction. The chemical constituents of Injibara, Mekaneselam, and Kombolcha have the highest to the lowest, respectively. 2-years old of bamboo fibres has the highest chemical constituent. The chemical constituents improved the flexural properties. Bamboo fibres in Ethiopia can be relevant for composite development, which has been applied in the area of requiring higher flexural properties.

Keywords: age, bamboo species, flexural properties, harvesting season, polypropylene

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Authors: Berkas Khaoula

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Based on selection characteristics, high-density polyethylene (HDPE) extruded pipes are among the most economical and durable materials as well-designed solutions for water and gas transmission systems. The main reasons for such a choice are the high quality-performance ratio and the long-term service durability under aggressive conditions. Due to inevitable interactions with soils of different chemical compositions and transported fluids, aggressiveness becomes a key factor in studying resilient strength and life prediction limits. This phenomenon is known as environmental stress cracking resistance (ESCR). In this work, the effect of 3 acidic environments (5% acetic, 20% hydrochloric and 20% sulfuric) on HDPE-100 samples (~10x11x24 mm3). The results presented in the form (Δm/m0, %) as a function of √t indicate that the absorption, in the case of strong acids (HCl and H2SO4), evolves towards negative values involving material losses such as antioxidants and some additives. On the other hand, acetic acid and deionized water (DW) give a form of linear Fickean (LF) and B types, respectively. In general, the acids cause a slow but irreversible alteration of the chemical structure, composition and physical integrity of the polymer. The DW absorption is not significant (~0.02%) for an immersion duration of 69 days. Such results are well accepted in actual applications, while changes caused by acidic environments are serious and must be subjected to particular monitoring of the OIT factor (Oxidation Induction Time). After 55 days of aging, the H2SO4 and HCl media showed particular values with a loss of % mass in the interval [0.025-0.038] associated with irreversible chemical reactions as well as physical degradations. This state is usually explained by hydrolysis of the polymer, causing the loss of functions and causing chain scissions. These results are useful for designing and estimating the lifetime of the tube in service and in contact with adverse environments.

Keywords: HDPE, environmental stress cracking, absorption, acid media, chemical aging

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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: Mohamad Saab, Sidi Souvi

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In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.

Keywords: nuclear accident, ASTEC code, thermochemical database, quantum chemical methods

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Authors: Gagan Dhawan

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Mycobacterium tuberculosis was described as ‘captain of death’ with an inherent property of multiple drug resistance majorly caused by the competent mechanism of efflux pumps. In this study, various open source tools combining chemo-informatics with bioinformatics were used for efficient in-silico drug designing. The efflux pump, Rv1218c, belonging to the ABC transporter superfamily, which is predicted to be a tetronasin-transporter in M. tuberculosis was targeted. Recent studies have shown that Rv1218c forms a complex with two more efflux pumps (Rv1219c and Rv1217c) to provide multidrug resistance to the bacterium. The 3D structure of the protein was modeled (as the structure was unavailable in the previously collected databases on this gene). The TMHMM analysis of this protein in TubercuList has shown that this protein is present in the outer membrane of the bacterium. Virtual screening of compounds from various publically available chemical libraries was performed on the M. tuberculosis protein using various open source tools. These ligands were further assessed where various physicochemical properties were evaluated and analyzed. On comparison of different physicochemical properties, toxicity and docking, the ligand 2-(hydroxymethyl)-6-[4, 5, 6-trihydroxy-2-(hydroxymethyl) tetrahydropyran-3-yl] oxy-tetrahydropyran-3, 4, 5-triol was found to be best suited for further studies.

Keywords: drug resistance, efflux pump, molecular docking, virtual screening

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Authors: Abimbola Motunrayo Enitan, Ibironke Titilayo Enitan, John Odiyo

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The study assessed quality of surface water across Ndawuse River Phase 1, District of the Federal Capital Territory (FCT), Abuja, Nigeria based on physico-chemical variables that are linked to agrochemical and eutrophication, as well as heavy metals concentrations. In total, sixteen surface water samples were obtained from five locations along the river. The results were compared with the standard limits set by both World Health Organization and Federal Environmental Protection Agency for drinking water. The results obtained indicated that BOD5, turbidity, 0.014-3.511 mg Fe/L and 0.078-0.14 mg Cr/L were all above the standard limits. The results further showed that the quality of surface water is being significantly affected by human activities around the Ndawuse River which could pose an adverse health risk to several communities that rely on these receiving water bodies primarily as their source of water. Therefore, there is a need for strict enforcement of environmental laws considering the physico-chemical analysis.

Keywords: Abuja, heavy metals, human exposure risk, Ndawuse River, Nigeria, surface water

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Authors: A. Lambert-Mogiliansky

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In this paper, we investigate the properties of simple rules for reappointment aimed at holding a public official accountable and monitor his activity. The public official allocates budget resources to various activities which results in the delivery of public services to citizens. He has discretion over the use of resource so he can divert some of them for private ends. Because of a liability constraint, zero diversion can never be secured in all states. The optimal reappointment mechanism under complete information is shown to exhibit some leniency thus departing from the zero tolerance principle. Under asymmetric information (about the state), a rule with random verification in a pre-announced subset is shown to be optimal in a class of common rules. Surprisingly, those common rules make little use of hard information about service delivery when available. Similarly, PO's claim about his record is of no value to improve the performance of the examined rules. In contrast requesting that the PO defends his records publicly can be very useful if the service users are given the chance to refute false claims with cheap talk complaints: the first best complete information outcome can be approached in the absence of any observation by the manager of the accountability mechanism.

Keywords: accountability, corruption, persuasion, debate

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Authors: Paul Pistone

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Nihilism claims that there are no actual intrinsic goods. Desire, however, directly contradicts this claim. To desire, something is more than to be motivated to bring about the desired ends. It is more than to take pleasure in it, seeming that one has obtained her desired end. Desire is, further, more than believing that something is good. Desire is the perception that something is good for the self. In this paper, it is argued that desire is an agent-relative value seeming. This implies that there are intrinsic values. It will be argued that: (1) there are intrinsic values related to life and flourishing, (2) that it is metaphysically impossible that there are no intrinsic values, (3) that desire is our psychological mechanism which enables us to perceive a state of affairs or event as an agent-relative good, and (4) while we can be wrong about the large scale object of desire (i.e., the instrumental desire) we cannot be wrong about what is at the root of our desire (i.e., the intrinsic desire). The method of this paper will be to examine the claims of nihilism and moral realism in recent literature, present a case for moral realism, discuss a few theories of desire, connect moral realism to an evaluative perceptual model of desire, and conclude that not only is this the best theory of desire but that this psychological faculty offers a clear counterexample to nihilism.

Keywords: desire, moral realism, nihilism, perception

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Authors: Ahmad Alsolami, Darren Mundy, Manuel Hernandez-Perez

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Social media networks, such as Twitter, offer the perfect opportunity to either positively or negatively affect political attitudes on large audiences. A most important factor contributing to this effect is the existence of influential users, who have developed a reputation for their awareness and experience on specific subjects. Therefore, knowledge of the mechanisms to identify influential users on social media is vital for understanding their effect on their audience. The concept of the influential user is based on the pioneering work of Katz and Lazarsfeld (1959), who created the concept of opinion leaders' to indicate that ideas first flow from mass media to opinion leaders and then to the rest of the population. Hence, the objective of this research was to provide reliable and accurate structural mechanisms to identify influential users, which could be applied to different platforms, places, and subjects. Twitter was selected as the platform of interest, and Saudi Arabia as the context for the investigation. These were selected because Saudi Arabia has a large number of Twitter users, some of whom are considerably active in setting agendas and disseminating ideas. The study considered the scientific methods that have been used to identify public opinion leaders before, utilizing metrics software on Twitter. The key findings propose multiple novel metrics to compare Twitter influencers, including the number of followers, social authority and the use of political hashtags, and four secondary filtering measures. Thus, using ratio and percentage calculations to classify the most influential users, Twitter accounts were filtered, analyzed and included. The structured approach is used as a mechanism to explore the top ten influencers on Twitter from the political domain in Saudi Arabia.

Keywords: twitter, influencers, structured mechanism, Saudi Arabia

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Authors: Besma Hamrouni Assadi, Mohamed Sadok Belkadhi

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The whitefly Bemisia tabaci is a cosmopolitan insect that causes serious damage to greenhouse crops. It is increasingly recognized that the use of biological control means such as entomopathogenic fungi presents a sustainable solution to integrated pest management programs. In order to reduce the use of chemical pesticides, Beauveria bassiana strain R444 was tested against eggs and second, third and fourth instar larvae of B. tabaci in a geothermal tomato greenhouse in southern Tunisia. This entomopathogenic fungus was compared to a chemical pesticide Imidacloprid and an untreated control. We found significant mortality of individuals caused by B. bassiana comparable to that caused by the chemical pesticide. After four weeks of follow-up, this fungus causes a mortality of eggs and larvae of B. tabaci that exceeds 60%. It shows that the use of entomopathogenic fungi can help reduce the use of pesticides to control B. tabaci on geothermal crops.

Keywords: entomopathogenic fungi, Bemisia tabaci, geothermal greenhouse, integrated pest management programs

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Authors: S. Benessam, T. H. Debieche, S. Amiour, A. Chine, S. Khelili

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The metallic trace elements (MTE) are present in water and sediments of the rivers with weak concentrations. Several physicochemical parameters (Eh, pH and oxygen dissolved) and chemical processes (adsorption, absorption, complexation and precipitation) as well as nature of the sediments control their mobility. In order to determine the effect of these factors on the mobility of some MTE (Cd, Cr, Cu, Fe, Pb and Zn) in water of the rivers, a two-monthly monitoring of the physicochemical parameters and chemistry of water and sediments of the Nil wadi (Algeria) was carried out during the period from November 2013 to January 2015. The results show that each MTE has its own conditions of mobility and generally are very influence by the variations of the pH and Eh. Under the natural conditions, neutral pH with basic and medium oxidizing, only the lead presented in water with raised values, indicating its solubility in water and its salting out of the sediments. The other MTE present raised concentrations in the sediments, indicating their trapping by adsorption and/or chemical precipitation. The chemical form of each ETM was given by Eh-pH diagrams. The spatio-temporal monitoring of these ETM shows the effect of the rains, the dry periods and the rejects in the variation of their concentrations.

Keywords: chemistry, metallic trace elements, sediment, water

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Authors: Wael M. Rabeh, Cesar Carrasco-Lopez, Juliana C. Ferreira, Pance Naumov

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Bioluminescence, the emission of light from a biological process, is found in various living organisms including bacteria, fireflies, beetles, fungus and different marine organisms. Luciferase is an enzyme that catalyzes a two steps oxidation of luciferin in the presence of Mg2+ and ATP to produce oxyluciferin and releases energy in the form of light. The luciferase assay is used in biological research and clinical applications for in vivo imaging, cell proliferation, and protein folding and secretion analysis. The luciferase enzyme consists of two domains, a large N-terminal domain (1-436 residues) that is connected to a small C-terminal domain (440-544) by a flexible loop that functions as a hinge for opening and closing the active site. The two domains are separated by a large cleft housing the active site that closes after binding the substrates, luciferin and ATP. Even though all insect luciferases catalyze the same chemical reaction and share 50% to 90% sequence homology and high structural similarity, they emit light of different colors from green at 560nm to red at 640 nm. Currently, the majority of the structural and biochemical studies have been conducted on green-emitting firefly luciferases. To address the color emission mechanism, we expressed and purified two luciferase enzymes with blue-shifted green and red emission from indigenous Brazilian species Amydetes fanestratus and Phrixothrix, respectively. The two enzymes naturally emit light of different colors and they are an excellent system to study the color-emission mechanism of luciferases, as the current proposed mechanisms are based on mutagenesis studies. Using a vapor-diffusion method and a high-throughput approach, we crystallized and solved the crystal structure of both enzymes, at 1.7 Å and 3.1 Å resolution respectively, using X-ray crystallography. The free enzyme adopted two open conformations in the crystallographic unit cell that are different from the previously characterized firefly luciferase. The blue-shifted green luciferase crystalized as a monomer similar to other luciferases reported in literature, while the red luciferases crystalized as an octamer and was also purified as an octomer in solution. The octomer conformation is the first of its kind for any insect’s luciferase, which might be relate to the red color emission. Structurally designed mutations confirmed the importance of the transition between the open and close conformations in the fine-tuning of the color and the characterization of other interesting mutants is underway.

Keywords: bioluminescence, enzymology, structural biology, x-ray crystallography

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Authors: Lacramioara Ochiuz, Aurelia Vasile, Iulian Stoleriu, Cristina Ghiciuc, Maria Ignat

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Topical administration of chemotherapeutic agents (eg. carmustine, bexarotene, mechlorethamine etc.) in local treatment of cutaneous T-cell lymphoma (CTCL) is accompanied by multiple side effects, such as contact hypersensitivity, pruritus, skin atrophy or even secondary malignancies. A known method of reducing the side effects of anticancer agent is the development of modified drug release systems using drug incapsulation in biocompatible nanoporous inorganic matrices, such as mesoporous MCM-41 silica. Mesoporous MCM-41 silica is characterized by large specific surface, high pore volume, uniform porosity, and stable dispersion in aqueous medium, excellent biocompatibility, in vivo biodegradability and capacity to be functionalized with different organic groups. Therefore, MCM-41 is an attractive candidate for a wide range of biomedical applications, such as controlled drug release, bone regeneration, protein immobilization, enzymes, etc. The main advantage of this material lies in its ability to host a large amount of the active substance in uniform pore system with adjustable size in a mesoscopic range. Silanol groups allow surface controlled functionalization leading to control of drug loading and release. This study shows (I) the amino-grafting optimization of mesoporous MCM-41 silica matrix by means of co-condensation during synthesis and post-synthesis using APTES (3-aminopropyltriethoxysilane); (ii) loading the therapeutic agent (carmustine) obtaining a modified drug release systems; (iii) determining the profile of in vitro carmustine release from these systems; (iv) assessment of carmustine release kinetics by fitting on four mathematical models. Obtained powders have been described in terms of structure, texture, morphology thermogravimetric analysis. The concentration of the therapeutic agent in the dissolution medium has been determined by HPLC method. In vitro dissolution tests have been done using cell Enhancer in a 12 hours interval. Analysis of carmustine release kinetics from mesoporous systems was made by fitting to zero-order model, first-order model Higuchi model and Korsmeyer-Peppas model, respectively. Results showed that both types of highly ordered mesoporous silica (amino grafted by co-condensation process or post-synthesis) are thermally stable in aqueous medium. In what regards the degree of loading and efficiency of loading with the therapeutic agent, there has been noticed an increase of around 10% in case of co-condensation method application. This result shows that direct co-condensation leads to even distribution of amino groups on the pore walls while in case of post-synthesis grafting many amino groups are concentrated near the pore opening and/or on external surface. In vitro dissolution tests showed an extended carmustine release (more than 86% m/m) both from systems based on silica functionalized directly by co-condensation and after synthesis. Assessment of carmustine release kinetics revealed a release through diffusion from all studied systems as a result of fitting to Higuchi model. The results of this study proved that amino-functionalized mesoporous silica may be used as a matrix for optimizing the anti-cancer topical therapy by loading carmustine and developing prolonged-release systems.

Keywords: carmustine, silica, controlled, release

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Authors: Krasimira N. Zhilkova, Mariya K. Kyulavska, Roza P. Mateva

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The anionic polymerization of -caprolactam (CL) with bifunctional activators has been extensively studied as an effective and beneficial method of improving chemical and impact resistances, elasticity and other mechanical properties of polyamide (PA6). In presence of activators or macroactivators (MAs) also called polymeric activators (PACs) the anionic polymerization of lactams proceeds rapidly at a temperature range of 130-180C, well below the melting point of PA-6 (220C) permitting thus the direct manufacturing of copolymer product together with desired modifications of polyamide properties. Copolymers of PA6 with an elastic polypropylene glycol (PPG) middle block into main chain were successfully synthesized via activated anionic ring opening polymerization (ROP) of CL. Using novel PACs based on PPG polyols (with differ molecular weight) the anionic ROP of CL was realized and investigated in the presence of a basic initiator sodium salt of CL (NaCL). The PACs were synthesized as N-carbamoyllactam derivatives of hydroxyl terminated PPG functionalized with isophorone diisocyanate [IPh, 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane] and blocked then with CL units via an addition reaction. The block copolymers were analyzed and proved with 1H-NMR and FT-IR spectroscopy. The influence of the CL/PACs ratio in feed, the length of the PPG segments and polymerization conditions on the kinetics of anionic ROP, on average molecular weight, and on the structure of the obtained block copolymers were investigated. The structure and phase behaviour of the copolymers were explored with differential scanning calorimetry, wide-angle X-ray diffraction, thermogravimetric analysis and dynamic mechanical thermal analysis. The crystallinity dependence of PPG content incorporated into copolymers main backbone was estimate. Additionally, the mechanical properties of the obtained copolymers were studied by notched impact test. From the performed investigation in this study could be concluded that using PPG based PACs at the chosen ROP conditions leads to obtaining well-defined PA6-b-PPG-b-PA6 copolymers with improved impact resistance.

Keywords: anionic ring opening polymerization, caprolactam, polyamide copolymers, polypropylene glycol

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Authors: Tianfang Zhang, Luxi He, Zhengbin He, Songlin Yi

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Moso bamboo is a common non-wood forest resource in Asia that is widely used in construction, furniture, and other fields. Influenced by the heterogeneous structure and various hygroscopic groups of bamboo, the deformation occurs as moisture absorption and desorption when the environment temperature and humidity conditions change. Thermal modification is a well-established commercial technology for improving the dimensional stability of bamboo. However, the higher energy consumption and carbon emissions limit its further development. Previous studies have indicated that inorganic salt-assisted thermal modification could lead to significant reductions in moisture absorption and energy consumption. Represented by metal chlorides, it could show Lewis acid properties when dissolved in water, generating metal ion ligand complexes. In addition, ultrasonic treatment, as an efficient and environmentally friendly physical treatment method, improved the accessibility of pretreatment chemical impregnation agents and intensified mass and heat transfer during reactions. To save energy and reduce deformation, this study elucidates the influence of zinc chloride-ultrasonic treatment on the physicochemical properties of heat-treated bamboo, and the details of the bamboo deformation mechanism with Lewis acid are explained. Three sets of parameters (inorganic salt concentration, ultrasonic frequency and heat treatment temperature) were designed, and an optimized process was proposed to clarify this scientific question, that is: 5% (w/w) zinc chloride solution, 40 kHz ultrasonic waves and heat treatment at 160 °C. The samples were characterized by different means to analyze changes in their macroscopic features, pore structure, chemical structure and chemical composition. The results suggested that the maximum weight loss rate was reduced by at least 19.75%. The maximum thermal degradation peak of hemicellulose was significantly shifted forward. The hygroscopicity was reduced by 10.15%, the relative crystallinity was increased by 4.4%, the surface contact angle was increased by 25.2%, and the color change was increased by 23.60 in the optimal condition. From the electron microscope observation, the treated surface became rougher, and cracks appeared in some weaker areas, accelerating starch loss and removing granular attachments around the pits. By ion diffusion, zinc ions diffused into hemicellulose and a partial amorphous region of cellulose. Parts of the cell wall structure were subjected to swelling and degradation, leading to the broken state of parenchyma cells. From the Raman spectrum, compared to conventional thermal modifications, hemicellulose thermal degradation and lignin migration is promoted by Lewis acid under dilute acid-thermal condition. As shown in this work, the combined Lewis acid and ultrasonic pretreatment as an environmentally friendly, safe, and efficient physic-chemical combined pretreatment method improved the dimensional stability of Moso bamboo and lowered the thermal degradation conditions. This method has great potential for development in the field of bamboo heat treatment, and it might provide some guidance for making dark bamboo flooring.

Keywords: Moso bamboo, Lewis acid, ultrasound, heat treatment

Procedia PDF Downloads 72

Authors: W. S. Lawal, T. Akande

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Abstract— Four (4) difference methods were employed to detoxify Jatropha carcas, they were physical method (it include soaking and sun drying) Chemical (the use of methylated sprit, hexane and methane). Biological (the use of Aspergillus niger and then sundry for 7days and then Bacillus lichiformis) and Combined method (the combination of chemical and biological methods). Phobol esther analysis was carried out after the detoxification methods and it was found that the combined method is better off (P<0.05). Detoxified Jatropha from each of this methods was sundry and grinded for easy inclusion into poultry feed, detoxified jatropha was included at 0%, 0.5%, 1%, 2%, 3%, 4%, and 5% but the combined method was increased up to 7% because the birds were able to tolerate it, the 0% was the control experiment. 405 day old broiler chicks was used to test the effect of detoxified Jatropha carcas on their performance, there are 5birds per treatment and there are 3 replicates, the experiment lasted for 8weeks,highest number of mortality was obtained in physical method, birds in chemical method tolerated up to 3% Jatropha carcas, biological method is better, as birds there were comfortable at 5% but the best of them is combined method the birds did very well at 7% as there were less mortality and highest weight gain was achieved here (P<0.05) and it was recommended.

Keywords: phobol esther, inclusion level, tolerance level, Jatropha carcas

Procedia PDF Downloads 400

Authors: Agustyas Tjiptaningrum, Intanri Kurniati, Fadilah Fadilah, Linda Erlina, Tiwuk Susantiningsih

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Coronavirus disease-19 (COVID-19) is still one of the health problems. It can be a severe condition that is caused by a cytokine storm. In a cytokine storm, several proinflammatory cytokines are released massively. It destroys epithelial cells, and subsequently, it can cause death. The anti-inflammatory agent can be used to decrease the number of severe Covid-19 conditions. Melaleuca cajuputi is a plant that has antiviral, antibiotic, antioxidant, and anti-inflammatory activities. This study was carried out to analyze the prediction mechanism of the M. cajuputi extract from Lampung, Indonesia, as an anti-inflammatory agent for COVID-19. This study constructed a database of protein host target that was involved in the inflammation process of COVID-19 using data retrieval from GeneCards with the keyword “SARS-CoV2”, “inflammation,” “cytokine storm,” and “acute respiratory distress syndrome.” Subsequent protein-protein interaction was generated by using Cytoscape version 3.9.1. It can predict the significant target protein. Then the analysis of the Gene Ontology (GO) and KEGG pathways was conducted to generate the genes and components that play a role in COVID-19. The result of this study was 30 nodes representing significant proteins, namely NF-κβ, IL-6, IL-6R, IL-2RA, IL-2, IFN2, C3, TRAF6, IFNAR1, and DOX58. From the KEGG pathway, we obtained the result that NF-κβ has a role in the production of proinflammatory cytokines, which play a role in the COVID-19 cytokine storm. It is an important factor for macrophage transcription; therefore, it will induce inflammatory gene expression that encodes proinflammatory cytokines such as IL-6, TNF-α, and IL-1β. In conclusion, the blocking of NF-κβ is the prediction mechanism of the M. cajuputi extract as an anti-inflammation agent for COVID-19.

Keywords: antiinflammation, COVID-19, cytokine storm, NF-κβ, M. cajuputi

Procedia PDF Downloads 79

Authors: Nadeen Felemban, Hamsa Banjer, Rabaah Jaafari

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One of the most common hazards in the pharmaceutical industry is the chemical hazard, which can cause harm or develop occupational health diseases/illnesses due to chronic exposures to hazardous substances. Therefore, a chemical agent management system is required, including hazard identification, risk assessment, controls for specific hazards and inspections, to keep your workplace healthy and safe. However, routine management monitoring is also required to verify the effectiveness of the control measures. Moreover, Betamethasone Valerate and Clobetasol Propionate are some of the APIs (Active Pharmaceutical Ingredients) with highly hazardous classification-Occupational Hazard Category (OHC 4), which requires a full containment (ECA-D) during handling to avoid chemical exposure. According to Safety Data Sheet, those chemicals are reproductive toxicants (reprotoxicant H360D), which may affect female workers’ health and cause fatal damage to an unborn child, or impair fertility. In this study, qualitative (chemical Risk assessment-qCRA) was conducted to assess the chemical exposure during handling of Betamethasone Valerate and Clobetasol Propionate in pharmaceutical laboratories. The outcomes of qCRA identified that there is a risk of potential chemical exposure (risk rating 8 Amber risk). Therefore, immediate actions were taken to ensure interim controls (according to the Hierarchy of controls) are in place and in use to minimize the risk of chemical exposure. No open handlings should be done out of the Steroid Glove Box Isolator (SGB) with the required Personal Protective Equipment (PPEs). The PPEs include coverall, nitrile hand gloves, safety shoes and powered air-purifying respirators (PAPR). Furthermore, a quantitative assessment (personal air sampling) was conducted to verify the effectiveness of the engineering controls (SGB Isolator) and to confirm if there is chemical exposure, as indicated earlier by qCRA. Three personal air samples were collected using an air sampling pump and filter (IOM2 filters, 25mm glass fiber media). The collected samples were analyzed by HPLC in the BV lab, and the measured concentrations were reported in (ug/m3) with reference to Occupation Exposure Limits, 8hr OELs (8hr TWA) for each analytic. The analytical results are needed in 8hr TWA (8hr Time-weighted Average) to be analyzed using Bayesian statistics (IHDataAnalyst). The results of the Bayesian Likelihood Graph indicate (category 0), which means Exposures are de "minimus," trivial, or non-existent Employees have little to no exposure. Also, these results indicate that the 3 samplings are representative samplings with very low variations (SD=0.0014). In conclusion, the engineering controls were effective in protecting the operators from such exposure. However, routine chemical monitoring is required every 3 years unless there is a change in the processor type of chemicals. Also, frequent management monitoring (daily, weekly, and monthly) is required to ensure the control measures are in place and in use. Furthermore, a Similar Exposure Group (SEG) was identified in this activity and included in the annual health surveillance for health monitoring.

Keywords: occupational health and safety, risk assessment, chemical exposure, hierarchy of control, reproductive

Procedia PDF Downloads 168

Authors: Lara Alam, Laetitia Van-Schoors, Olivier Sicot, Benoit Piezel, Shahram Aivazzadeh

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Over the last decades, worldwide environmental awareness has grown due to the depletion of raw material resources and global warming. This awareness has prompted the development of new products more environmentally friendly. Among these products are biocomposite materials reinforced with natural fibers. The main challenge in developing the use of biocomposites in exterior applications is the lack of knowledge about their durability and the evolution of their mechanical and physico-chemical properties in the long term. Few studies have been carried out on the photooxidation of unidirectional (UD) composites based on recycled matrix, which is the aim of this work. For this purpose, UD flax fiber composites based on recycled polypropylene were prepared by thermocompression. An accelerated aging test was carried out using a xenon arc WeatherOmeter. The consequences of UV exposure on the chemical composition and morphology of the surface of composites as well as on their tensile mechanical properties have been reported. The results showed that accelerated aging had a significant effect on the surface of these composites while it had little impact on their mechanical properties.

Keywords: flax fiber, photooxidation, physico-chemical properties, recycled polypropylene, tensile properties

Procedia PDF Downloads 192

Authors: Abirham Simeneh Ayalew, Seada Hussen Adem, Frie Ayalew Yimam

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Battery energy storage has a great role on storing energy harnessed from different alternative resources and greatly benefit the power sector by supply energy back to the system during outage and regular operation in power sectors. Most of the study shows that there is an exponential increase in the quantity of lithium - ion battery energy storage system due to their power density, economical aspects and its performance. But this lithium ion battery failures resulted in fire and explosion due to its having flammable electrolytes (chemicals) which can create those hazards. Hazards happen in these energy storage system lead to minimize battery life spans or efficiency. Identifying the real cause of these hazards and its mitigation techniques can be the solution to improve the efficiency of battery technologies and the electrode materials should have high electrical conductivity, large surface area, stable structure and low resistance. This paper asses the real causes of chemical hazards, its impact on efficiency, proposed solution for mitigating those hazards associated with efficiency improvement and summery of researchers new finding related to the field.

Keywords: battery energy storage, battery energy storage efficiency, chemical hazards, lithium ion battery

Procedia PDF Downloads 68

Authors: Zane Brough, Claudio Paoloni

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Modern low earth orbit (LEO) satellites that require multi-mission flexibility are highly likely to be repositioned between different operational orbits. While executing this process the satellite may experience high levels of vibration and environmental hazards, exposing the deployed solar panel to dangerous stress levels, fatigue and space debris, hence it is desirable to retract the solar array before satellite repositioning to avoid damage or failure. Furthermore, to accommodate for today's technological world, the power demand of a modern LEO satellite is rapidly increasing, which consequently provides pressure upon the design of the satellites solar array system to conform to the strict volume and mass limitations. A novel concept of deployable/retractable hybrid solar array system, aimed to provide a greater power to volume ratio while dramatically reducing the disadvantages of system mass and cost is proposed. Taking advantage of the new lightweight technology in solar panels, a mechanical system composed of both rigid and flexible solar panels arranged within a petal formation is proposed to yield a stowed to deployment area ratio up to at least 1:7, which improves the power density dramatically. The system consists of five subsystems, the outer ones based on a novel eight-petal configuration that provides a large surface and supports the flexible solar panels. A single cable and spool based hinge mechanism were designed to synchronously deploy/retract the panels in a safe, simple and efficient manner while the mass compared to the previous systems is considerably reduced. The relevant challenge to assure a smooth movement is resolved by a proper minimization of the gearing system and the use of a micro-controller system. A prototype was designed by 3D simulators and successfully constructed and tested. Further design works are in progress to implement an epicyclical gear hinge mechanism, which will further reduce the volume, mass and complexity of the system significantly. The proposed system due to an effective and reliable mechanism provides a large active surface, whilst being very compact. It could be extremely advantageous for use as ground portable solar panel system.

Keywords: mechatronic engineering, satellite, solar panel, deployable/retractable mechanism

Procedia PDF Downloads 371