Search results for: fragment molecular orbital theory

Authors: Manop Aorpimai, Ponthep Navakitkanok

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In this paper, the development of the ephemeris generation module used for the Thaichote satellite operations is presented. It is a vital part of the flight dynamics system, which comprises, the orbit determination, orbit propagation, event prediction and station-keeping maneuver modules. In the generation of the spacecraft ephemeris data, the estimated orbital state vector from the orbit determination module is used as an initial condition. The equations of motion are then integrated forward in time to predict the satellite states. The higher geopotential harmonics, as well as other disturbing forces, are taken into account to resemble the environment in low-earth orbit. Using a highly accurate numerical integrator based on the Burlish-Stoer algorithm the ephemeris data can be generated for long-term predictions, by using a relatively small computation burden and short calculation time. Some events occurring during the prediction course that are related to the mission operations, such as the satellite’s rise/set viewed from the ground station, Earth and Moon eclipses, the drift in ground track as well as the drift in the local solar time of the orbital plane are all detected and reported. When combined with other modules to form a flight dynamics system, this application is aimed to be applied for the Thaichote satellite and successive Thailand’s Earth-observation missions.

Keywords: flight dynamics system, orbit propagation, satellite ephemeris, Thailand’s Earth Observation Satellite

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Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

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Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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

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

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

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Authors: Le Nguyen Binh, Luong Xuan Binh, Le Van Tuan, Tran Binh Duong, Truong Nguyen Khanh Hung, Do Le Hoang Son, Pham Quang Vinh, Hoang Quoc Huy, Nguyen Bach, Nguyen Quoc Khanh Le, Jiunn Horng Kang

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Introduction: Traumatic hip dislocation is an emergency in young adult which can cause avascular necrosis of femoral head or osteoarthritis of hip joint. The reasons for these may be the loose body of bony or chondral fragments, which are difficult to be detected on CT scan or MRI. In those cases, Hip arthroscopy may be the method of choice for diagnosis and treatment of loose bodies in hip joint after traumatic dislocation. Methods: A case report is performed. A 55-year-old male patient was under hip arthroscopy to retrieve the loose body in the right hip joint. Results: The patient’s hip was reduced under anesthesia in the opeation room. Xray and CT scan post-reduction showed that his right hip was wide and a small fragment of femoral head (< 5mm) locking inside the joint. A hip arthroscopy was done to take the fragment out. Post-operation, the patient went under rehabilition. After 6 months, he can walk with full-weight bearing; no further dislocaion was noted, and the Harris score was 84 points. Conclusions: Although acute traumatic injury of hip joint is usually treated with open surgeries, these methods have many drawbacks, such as soft tissue destruction, blood-loss,….Despite its technical requirement, hip arthroscopy is less invasive and effective treatment. Therefore, it may be an alternative treatment for a traumatic hip injury and can be applied frequently in the near future.

Keywords: hip dislocation, hip arthroscopy, hip osteoarthritis, acute hip trauma

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Authors: Shabnam

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The purpose of this study was to see importance of successful intelligence in education which can enhance achievement. There are a number of researches which have tried to apply psychological theories of education and many researches emphasized the role of thinking and intelligence. While going through the various researches, it was found that many students could learn more effectively than they do, if they were taught in a way that better matched their patterns of abilities. Attempts to apply psychological theories to education can falter on the translation of the theory into educational practice. Often, this translation is not clear. Therefore, when a program does not succeed, it is not clear whether the lack of success was due to the inadequacy of the theory or the inadequacy of the implementation of the theory. A set of basic principles for translating a theory into practice can help clarify just what an educational implementation should (and should not) look like. Sternberg’s theory of successful intelligence; analytical, creative and practical intelligence provides a way to create such a match. The results suggest that theory of successful intelligence provides successful interventions in classrooms and provides a proven model for gifted education. This article presents principles for translating a triarchic theory of successful intelligence into educational practice.

Keywords: successful intelligence, analytical, creative and practical intelligence, achievement, success, resilience

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Authors: Assem M. F. Sallam, Ah. El-S. Makled

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In this paper, there is an implementation, verification, and graphical demonstration of a software application, which can be used swiftly over different preliminary orbit determination methods. A passive orbit determination method is used in this study to determine the location of a satellite or a flying body. It is named a passive orbit determination because it depends on observation without the use of any aids (radio and laser) installed on satellite. In order to understand how these methods work and how their output is accurate when compared with available verification data, the built models help in knowing the different inputs used with each method. Output from the different orbit determination methods (Gibbs, Lambert, and Gauss) will be compared with each other and verified by the data obtained from Satellite Tool Kit (STK) application. A modified model including all of the orbit determination methods using the same input will be introduced to investigate different models output (orbital parameters) for the same input (azimuth, elevation, and time). Simulation software is implemented using MATLAB. A Graphical User Interface (GUI) application named OrDet is produced using the GUI of MATLAB. It includes all the available used inputs and it outputs the current Classical Orbital Elements (COE) of satellite under observation. Produced COE are then used to propagate for a complete revolution and plotted on a 3-D view. Modified model which uses an adapter to allow same input parameters, passes these parameters to the preliminary orbit determination methods under study. Result from all orbit determination methods yield exactly the same COE output, which shows the equality of concept in determination of satellite’s location, but with different numerical methods.

Keywords: orbit determination, STK, Matlab-GUI, satellite tracking

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Authors: F. Boukli Hacene, W. Soufi, S. Ghalem

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Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

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Authors: Lauren E. Church

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Background: Extravehicular activities (EVAs) are a critical aspect of missions aboard the International Space Station (ISS). It has long been noted that the spaceflight environment and the physical demands of EVA cause physiological and metabolic changes in humans; this review aims to combine these findings with nutritional studies in analogues of the spaceflight and EVA environments to make nutritional recommendations for astronauts scheduled for and immediately returning from EVAs. Results: Energy demands increase during orbital spaceflight and see further increases during EVA. Another critical element of EVA nutrition is adequate hydration. Orbital EVA appears to provide adequate hydration under current protocol, but during lunar surface EVA (LEVA) and in a 10km lunar walk-back test astronauts have stated that up to 20% more water was needed. Previous attempts for in-suit edible sustenance have not been adequately taken up by astronauts to be economically viable. In elite endurance athletes, a mixture of glucose and fructose is used in gels, improving performance. Discussion: A combination of non-caffeinated energy drink and simple water should be available for astronauts during EVA, allowing more autonomy. There should also be provision of gels or a similar product containing appropriate sodium levels to maintain hydration, but not so much as to hyperhydrate through renal water reabsorption. It is also suggested that short breaks be built into the schedule of EVAs for these gels to be consumed, as it is speculated that reason for low uptake of in-suit sustenance is the lack of time available in which to consume it.

Keywords: astronaut, nutrition, space, sport

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Authors: Mogens Frank Mikkelsen

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Special Relativity Theory (SRT) includes only one characteristic of light, the speed is equal to all observers, and by excluding other relevant characteristics of light, the common interpretation of SRT should be regarded as merely an approximative theory. By rethinking the iconic double light cones, a revised version of SRT can be developed. The revised concept of light cones acknowledges an asymmetry of past and future light cones and introduced a concept of the extended past to explain the predictions as something other than the future. Combining this with the concept of photon-paired events, led to the inference that Special Relativity theory can support the existence of Now.

Keywords: relativity, light cone, Minkowski, time

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Authors: Ainoa Guinart, Maria Korpidou, Daniel Doellerer, Cornelia Palivan, Ben L. Feringa

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Stimuli responsive systems arise from the need to meet unsolved needs of current molecular drugs. Our study presents the design of a delivery system with high spatiotemporal control and tuneable release profiles. We study the incorporation of a hydrophobic synthetic molecular motor into PDMS-b-PMOXA block copolymer vesicles to create a self-assembled system. We prove their successful incorporation and selective activation by low powered visible light (λ 430 nm, 6.9 mW). We trigger the release of a fluorescent dye with high release efficiencies over sequential cycles (up to 75%) with the ability to turn on and off the release behaviour on demand by light irradiation. Low concentrations of photo-responsive units are proven to trigger release down to 1 mol% of molecular motor. Finally, we test our system in relevant physiological conditions using a lung cancer cell line and the encapsulation of an approved drug. Similar levels of cell viability are observed compared to the free-given drugshowing the potential of our platform to deliver functional drugs on demand with the same efficiency and lower toxicity.

Keywords: molecular motor, polymer, drug delivery, light-responsive, cancer, selfassembly

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Authors: Badr Alsulami, Ahmed S. Elamary

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This paper summarizes and presents main results of an in-depth numerical analysis dealing with the shear buckling resistance of aluminum plate girders. The studies conducted have permitted the development of a simple design expression to determine the critical shear buckling stress in aluminum web panels. This expression takes into account the effects of reduction of strength in aluminum alloys due to the welding process. Ultimate shear resistance (USR) of plate girders can be obtained theoretically using Cardiff theory or Hӧglund’s theory. USR of aluminum alloy plate girders predicted theoretically using BS8118 appear inconsistent when compared with test data. Theoretical predictions based on Hӧglund’s theory, are more realistic. Cardiff theory proposed to predict the USR of steel plate girders only. Welded aluminum alloy plate girders studied experimentally by others; the USR resulted from tests are reviewed. Comparison between the test results with the values obtained from Hӧglund’s theory, BS8118 design method, and Cardiff theory performed theoretically. Finally, a new equation based on Cardiff tension-field theory proposed to predict theoretically the USR of aluminum plate girders.

Keywords: shear resistance, aluminum, Cardiff theory, Hӧglund's theory, plate girder

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Authors: Kaining Zhang, Lang Chen, Danyang Liu, Jianying Lu, Kun Yang, Junying Wu

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In order to solve the problem of a large amount of simulation and limited simulation scale in the first-principle molecular dynamics simulation of energetic material detonation reaction, we established an artificial intelligence model for analyzing and predicting the detonation reaction mechanism of CL-20 based on the first-principle molecular dynamics simulation of the multiscale shock technique (MSST). We employed principal component analysis to identify the dominant charge features governing molecular reactions. We adopted the K-means clustering algorithm to cluster the reaction paths and screen out the key reactions. We introduced the neural network algorithm to construct the mapping relationship between the charge characteristics of the molecular structure and the key reaction characteristics so as to establish a calculation method for predicting detonation reactions based on the charge characteristics of CL-20 and realize the rapid analysis of the reaction mechanism of energetic materials.

Keywords: energetic material detonation reaction, first-principle molecular dynamics simulation of multiscale shock technique, neural network, CL-20

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Authors: Hamdi Omar Omar, Hela Fakhfakh, Chokri Yaich

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This work reflects the integration of different techniques, such as field sampling and observations, magnetic susceptibility measurement, cyclostratigaraphy and sequence stratigraphy. The combination of these results allows us to reconstruct the environmental evolution of the Sidi Khalif Formation in the North-South Axis (NOSA), aged of Upper Tithonian, Berriasian and Lower Valanginian. Six sedimentary facies were identified and are primarily influenced by open marine sedimentation receiving increasing terrigenous influx. Spectral analysis, based on MS variation (for the outcropped section) and wireline logging gamma ray (GR) variation (for the sub-area section) show a pervasive dominance of 405-kyr eccentricity cycles with the expression of 100-kyr eccentricity, obliquity and precession. This study provides (for the first time) a precise duration of 2.4 myr for the outcropped Sidi Khalif Formation with a sedimentation rate of 5.4 cm/kyr and the sub-area section to 3.24 myr with a sedimentation rate of 7.64 cm/kyr. We outlined 27 5th-order depositional sequences, 8 Milankovitch depositional sequences and 2 major 3rd-order cycles for the outcropping section, controlled by the long eccentricity (405 kyr) cycles and the precession index cycles. This study has demonstrated the potential of MS and GR to be used as proxies to develop an astronomically calibrated time-scale for the Mesozoic era.

Keywords: Berriasian, magnetic susceptibility, orbital tuning, Sidi Khalif Formation

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Authors: Javed Iqbal

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The growing need for energy by the human society and depletion of conventional energy sources demands a renewable, safe, infinite, low-cost and omnipresent energy source. One of the most suitable ways to solve the foreseeable world’s energy crisis is to use the power of the sun. Photovoltaic devices are especially of wide interest as they can convert solar energy to electricity. Recently the best performing solar cells are silicon-based cells. However, silicon cells are expensive, rigid in structure and have a large timeline for the payback of cost and electricity. Organic photovoltaic cells are cheap, flexible and can be manufactured in a continuous process. Therefore, organic photovoltaic cells are an extremely favorable replacement. Organic photovoltaic cells utilize sunlight as energy and convert it into electricity through the use of conductive polymers/ small molecules to separate electrons and electron holes. A major challenge for these new organic photovoltaic cells is the efficiency, which is low compared with the traditional silicon solar cells. To overcome this challenge, usually two straightforward strategies have been considered: (1) reducing the band-gap of molecular donors to broaden the absorption range, which results in higher short circuit current density (JSC) of devices, and (2) lowering the highest occupied molecular orbital (HOMO) energy of molecular donors so as to increase the open-circuit voltage (VOC) of applications devices.8 Keeping in mind the cost of chemicals it is hard to try many materials on test basis. The best way is to find the suitable material in the bulk. For this purpose, we use computational approach to design molecules based on our organic chemistry knowledge and determine their physical and electronic properties. In this study, we did DFT calculations with different options to get high open circuit voltage and after getting suitable data from calculation we finally did synthesis of a novel D–π–A–π–D type low band-gap small molecular donor material (ZOPTAN-TPA). The Aarylene vinylene based bis(arylhalide) unit containing a cyanostilbene unit acts as a low-band- gap electron-accepting block, and is coupled with triphenylamine as electron-donating blocks groups. The motivation for choosing triphenylamine (TPA) as capped donor was attributed to its important role in stabilizing the separated hole from an exciton and thus improving the hole-transporting properties of the hole carrier.3 A π-bridge (thiophene) is inserted between the donor and acceptor unit to reduce the steric hindrance between the donor and acceptor units and to improve the planarity of the molecule. The ZOPTAN-TPA molecule features a low HOMO level of 5.2 eV and an optical energy gap of 2.1 eV. Champion OSCs based on a solution-processed and non-annealed active-material blend of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and ZOPTAN-TPA in a mass ratio of 2:1 exhibits a power conversion efficiency of 1.9 % and a high open-circuit voltage of over 1.0 V.

Keywords: high open circuit voltage, donor, triphenylamine, organic solar cells

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Authors: Abishek Rajkumar

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Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

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Authors: Boukli Hacene Faiza, Soufi Wassila, Ghalem Said

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The oral antidiabetics drugs such as alpha glucosidase inhibitors present undesirable effects like acarbose. Flavonoids are class of molecules widely distributed in plants, for this reason we are interested in our work to study the inhibition in silico of alpha glucosidase by natural ligands ( flavonoids analogues) using molecular modeling methods using MOE (Molecular Operating Environment) software to predict their interaction with this enzyme with score energy, ADME /T tests and druglikeness properties experiments. Two flavonoids Beicalein and Apigenin have high binding affinity with alpha glucosidase with lower IC50 supposed potent inhibitors.

Keywords: alpha glucosidase, flavonoides analogues, drug research, molecular modeling

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Authors: Samuel Quashie

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The importance of theory for PhD construction management research cannot be underestimated, as it requires a sound theoretical basis. Theory efficiency reduces errors in the research problem, solving it by building upon current theory. Provides a structure for examination, enables the efficient development of the construction management field and to it practical real world problems. The aim is to develop the theoretical framework for the application of descriptive theory within the PhD research design To apply the proposed theoretical framework using the case of the topic of ‘integrated management system,’ classifying the phenomena into categories, explore the association between the category–defining attributes and the outcome observed. Forming categorization based upon attributes of phenomena (framework and typologies), and statement of association (models). Predicting (deductive process) and confirming (inductive process). The descriptive theory is important and provides a structure for examination, enables the efficient development of construction management field and to it practical real world problems. In conclusion, the work done in management presents fertile ground for research and theory development.

Keywords: descriptive theory, PhD research design, theoretical framework, construction management

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Authors: Y. S. Oh, P. Abhishesh, B. S. Ryuh

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This paper presents the method of trajectory planning by the robot end-effector which accounts for more accurate and smooth differential geometry of the ruled surface generated by tool line fixed with end-effector based on the methods of curvature theory of ruled surface and the dual curvature theory, and focuses on the underlying relation to unite them for enhancing the efficiency for trajectory planning. Robot motion can be represented as motion properties of the ruled surface generated by trajectory of the Tool Center Point (TCP). The linear and angular properties of the six degree-of-freedom motion of end-effector are computed using the explicit formulas and functions from curvature theory and dual curvature theory. This paper explains the complete dualization of ruled surface and shows that the linear and angular motion applied using the method of dual curvature theory is more accurate and less complex.

Keywords: dual curvature theory, robot end effector, ruled surface, TCP (Tool Center Point)

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Authors: Abdullah Mohammad, Abdullah Alshemali, Esmaeil Alsaleh

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The chemical composition of desalinated water is modified to make it more acceptable to the end-user. Sometimes, this modification is approached by mixing with brackish water that is known to contain a variety of minerals. Expectedly, besides minerals, brackish water indigenous bacterial communities access the final mixture hence reaching the end consumer. The current project examined the safety of using brackish water as an ingredient in potable water. Pseudomonas aeruginosa strains were detected in potable and brackish water samples collected from storage facilities in residential areas as well as from main water distribution and storage tanks. The application of molecular and biochemical fingerprinting methods, including phylogeny, RFLP (restriction fragment length polymorphism), MLST (multilocus sequence typing) and substrate specificity testing, suggested that the potable water P. aeruginosa strains were most probably originated from brackish water. Additionally, all the sixty-four isolates showed multi-drug resistance (MDR) phenotype and harboured the three genes responsible for biofilm formation. These virulence factors represent serious health hazards compelling the scientific community to revise the WHO (World Health Organization) and USEP (US Environmental Protection Agency) A potable water quality guidelines, particularly those related to the types of bacterial genera that evade the current water quality guidelines.

Keywords: potable water, brackish water, pseudomonas aeroginosa, multidrug resistance

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Authors: Danielle L. Iamarino

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This paper explores the embattled territory of academic creative writing—and most focally, the use of critical theory in the teaching and structuring of creative practice. It places creative writing in contemporary social, cultural, and otherwise anthropological contexts, and evaluates conventional creative writing pedagogies based on how well they serve the updated needs of increasingly diverse student congregations. With continued emphasis on student-centered learning, this paper compares theoretical to practical applications of discipline-specific knowledge, examining and critiquing theory in terms of its relevance, accessibility, and whether or not it is both actionable and beneficial in the creative writing classroom.

Keywords: creative writing, literary theory, content, pedagogy, workshop, teaching

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Authors: Yakup Ulusu, Faruk Ozel, Numan Eczacioglu, Abdurrahman Ozen, Sabriye Acikgoz

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GFP discovered in the mid-1970s, has been used as a marker after replicated genetic study by scientists. In biotechnology, cell, molecular biology, the GFP gene is frequently used as a reporter of expression. In modified forms, it has been used to make biosensors. Many animals have been created that express GFP as an evidence that a gene can be expressed throughout a given organism. Proteins labeled with GFP identified locations are determined. And so, cell connections can be monitored, gene expression can be reported, protein-protein interactions can be observed and signals that create events can be detected. Additionally, monitoring GFP is noninvasive; it can be detected by under UV-light because of simply generating fluorescence. Moreover, GFP is a relatively small and inert molecule, that does not seem to treat any biological processes of interest. The synthesis of GFP has some steps like, to construct the plasmid system, transformation in E. coli, production and purification of protein. GFP carrying plasmid vector pBAD–GFPuv was digested using two different restriction endonuclease enzymes (NheI and Eco RI) and DNA fragment of GFP was gel purified before cloning. The GFP-encoding DNA fragment was ligated into pET28a plasmid using NheI and Eco RI restriction sites. The final plasmid was named pETGFP and DNA sequencing of this plasmid indicated that the hexa histidine-tagged GFP was correctly inserted. Histidine-tagged GFP was expressed in an Escherichia coli BL21 DE3 (pLysE) strain. The strain was transformed with pETGFP plasmid and grown on LuiraBertoni (LB) plates with kanamycin and chloramphenicol selection. E. coli cells were grown up to an optical density (OD 600) of 0.8 and induced by the addition of a final concentration of 1mM isopropyl-thiogalactopyranoside (IPTG) and then grown for additional 4 h. The amino-terminal hexa-histidine-tag facilitated purification of the GFP by using a His Bind affinity chromatography resin (Novagen). Purity of GFP protein was analyzed by a 12 % sodium dodecyl sulphate polyacrylamide gel electrophoresis (SDS-PAGE). The concentration of protein was determined by UV absorption at 280 nm (Varian Cary 50 Scan UV/VIS spectrophotometer). Synthesis of GFP-Polymer composite nanofibers was produced by using GFP solution (10mg/mL) and polymer precursor Polyvinylpyrrolidone, (PVP, Mw=1300000) as starting materials and template, respectively. For the fabrication of nanofibers with the different fiber diameter; a sol–gel solution comprising of 0.40, 0.60 and 0.80 g PVP (depending upon the desired fiber diameter) and 100 mg GFP in 10 mL water: ethanol (3:2) mixtures were prepared and then the solution was covered on collecting plate via electro spinning at 10 kV with a feed-rate of 0.25 mL h-1 using Spellman electro spinning system. Results show that GFP-based nano-fiber can be used plenty of biomedical applications such as bio-imaging, bio-mechanic, bio-material and tissue engineering.

Keywords: biomaterial, GFP, nano-fibers, protein expression

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Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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Authors: Boris Djartov, Sanaz Mostaghim

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This paper presents a number-based dominance method. The main idea is how to fragment the many attributes of the problem into subsets suitable for the well-established concept of Pareto dominance. Although other similar methods can be found in the literature, they focus on comparing the solutions one objective at a time, while the focus of this method is to compare entire subsets of the objective vector. Given the nature of the method, it is computationally costlier than other methods and thus, it is geared more towards selecting an option from a finite set of alternatives, where each solution is defined by multiple objectives. The need for this method was motivated by dynamic alternate airport selection (DAAS). In DAAS, pilots, while en route to their destination, can find themselves in a situation where they need to select a new landing airport. In such a predicament, they need to consider multiple alternatives with many different characteristics, such as wind conditions, available landing distance, the fuel needed to reach it, etc. Hence, this method is primarily aimed at human decision-makers. Many methods within the field of multi-objective and many-objective decision-making rely on the decision maker to initially provide the algorithm with preference points and weight vectors; however, this method aims to omit this very difficult step, especially when the number of objectives is so large. The proposed method will be compared to Favour (1 − k)-Dom and L-dominance (LD) methods. The test will be conducted using well-established test problems from the literature, such as the DTLZ problems. The proposed method is expected to outperform the currently available methods in the literature and hopefully provide future decision-makers and pilots with support when dealing with many-objective optimization problems.

Keywords: multi-objective decision-making, many-objective decision-making, multi-objective optimization, many-objective optimization

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Farideh Alizadeh, Mohd Nasir Hashi

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Present research investigates eclecticism in Iranian theatre on the basis of eclectic theory. Eclectic theatre is a new theory in postmodernism. The theory appeared during 60th – 70th century in some theatres such as “Conference of the Birds”. Special theatrical forms have been developed in many geographical- cultural areas of the world and are indigenous to that area. These forms, as compared with original forms, are considered to be traditional while being comprehensive, the form is considered to be national. Kaboudan and Sfandiar theatre has been influenced by elements of traditional form of Iran.

Keywords: eclectic theatre, theatrical forms, tradition, play

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Authors: Morteza Keshavarz

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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

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Authors: Abdulmannan Fadel

Abstract:

Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Akbar

Abstract:

Pros and cons of the capital punishment in Indonesia have been out of the date. The discourse of capital punishment has no relevance to the theory of punishment and theories of cultural relativism. In fact, the provisions of exceptions to the right to life by administering the death penalty against the perpetrators of serious crimes in Indonesia is a narrow perspective that does not pay attention to the development of the punishment of the crime. This thing is aggravated by an error to understand the natural right and legal right where the prohibition of those rights is result from a failure to distinguish the characteristic of the rights and to remember the raison d’être of law. To parse the irrational above, this paper will try to analyze normatively the error referring to the complementary theory between the sources of international law and the sources of municipal law of Indonesia. Both sources of the law above should be understood in the mutually reinforcing relationship enforceability because of false perceptions against those will create the disintegration between international law and municipal law of Indonesia. This disintegration is explicit not only contrary to the integrative theory of international law but also integrative theory of municipal law of Indonesia.

Keywords: capital punishment, municipal law, right to life, international law, the raison d’être of law, complementary theory, integrative theory

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Authors: Gholamreza Koochaki

Abstract:

This paper presents the buckling analysis of functionally graded beams with various boundary conditions. The first order shear deformation beam theory (Timoshenko beam theory) and the classical theory (Euler-Bernoulli beam theory) of Reddy have been applied to the functionally graded beams buckling analysis The material property gradient is assumed to be in thickness direction. The equilibrium and stability equations are derived using the total potential energy equations, classical theory and first order shear deformation theory assumption. The temperature difference and applied voltage are assumed to be constant. The critical buckling temperature of FG beams are upper than the isotropic ones. Also, the critical temperature is different for various boundary conditions.

Keywords: buckling, functionally graded beams, Hamilton's principle, Euler-Bernoulli beam

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Authors: Rania A. Aboalela, Javed I. Khan

Abstract:

This research presents a learning assessment theory of Cognitive Skill in Concept Space (CS2) to measure the assessed knowledge in terms of cognitive skill levels of the concepts. The cognitive skill levels refer to levels such as if a student has acquired the state at the level of understanding, or applying, or analyzing, etc. The theory is comprised of three constructions: Graph paradigm of a semantic/ ontological scheme, the concept states of the theory and the assessment analytics which is the process to estimate the sets of concept state at a certain skill level. Concept state means if a student has already learned, or is ready to learn, or is not ready to learn a certain skill level. The experiment is conducted to prove the validation of the theory CS2.

Keywords: cognitive skill levels, concept states, concept space, knowledge assessment theory

Procedia PDF Downloads 280