Search results for: molecular dynamics simulation.

Authors: Adji Achmad Rinaldo Fernandes

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SEM analysis is a complex multivariate analysis because it involves a number of exogenous and endogenous variables that are interconnected to form a model. The measurement model is divided into two, namely, the reflective model (reflecting) and the formative model (forming). Before carrying out further tests on SEM, there are assumptions that must be met, namely the linearity assumption, to determine the form of the relationship. There are three modeling approaches to path analysis, including parametric, nonparametric and semiparametric approaches. The aim of this research is to develop semiparametric SEM and obtain the best model. The data used in the research is secondary data as the basis for the process of obtaining simulation data. Simulation data was generated with various sample sizes of 100, 300, and 500. In the semiparametric SEM analysis, the form of the relationship studied was determined, namely linear and quadratic and determined one and two knot points with various levels of error variance (EV=0.5; 1; 5). There are three levels of closeness of relationship for the analysis process in the measurement model consisting of low (0.1-0.3), medium (0.4-0.6) and high (0.7-0.9) levels of closeness. The best model lies in the form of the relationship X1Y1 linear, and. In the measurement model, a characteristic of the reflective model is obtained, namely that the higher the closeness of the relationship, the better the model obtained. The originality of this research is the development of semiparametric SEM, which has not been widely studied by researchers.

Keywords: semiparametric SEM, measurement model, structural model, reflective model, formative model

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Authors: Reem Alajmi, Hind Al Harbi, Tahany Ayaad, Zainab Al Musawi

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Hard ticks Hyalomma spp. (family: Ixodidae) are obligate ectoparasite in their all life stages on some domestic animals mainly camels and cattle. Ticks may lead to many economic and public health problems because of their blood feeding behavior. Also, they act as vectors for many bacterial, viral and protozoan agents which may cause serious diseases such as tick-born encephalitis, Rocky-mountain spotted fever, Q-fever and Lyme disease which can affect human and/or animals. In the present study, molecular identification of ticks that attack camels in Riyadh region, Saudi Arabia based on the partial sequence of mitochondrial 16s rRNA gene was applied. Also, the present study aims to detect natural infections of collected camel ticks with Rickessia spp. and Borelia spp. using PCR/hybridization of Citrate synthase encoding gene present in bacterial cells. Hard ticks infesting camels were collected from different camels located in a farm in Riyadh region, Saudi Arabia. Results of the present study showed that the collected specimens belong to two species: Hyalomma dromedari represent 99% of the identified specimens and Hyalomma marginatum which account for 1 % of identified ticks. The molecular identification was made through blasting the obtained sequence of this study with sequences already present and identified in GeneBank. All obtained sequences of H. dromedarii specimens showed 97-100% identity with the same gene sequence of the same species (Accession # L34306.1) which was used as a reference. Meanwhile, no intraspecific variations of H. marginatum mesured because only one specimen was collected. Results also had shown that the intraspecific variability between individuals of H. dromedarii obtained in 92 % of samples ranging from 0.2- 6.6%, while the remaining 7 % of the total samples of H. dromedarii showed about 10.3 % individual differences. However, the interspecific variability between H. dromedarii and H. marginatum was approximately 18.3 %. On the other hand, by using the technique of PCR/hybridization, we could detect natural infection of camel ticks with Rickettsia spp. and Borrelia spp. Results revealed the natural presence of both bacteria in collected ticks. Rickettsial spp. infection present in 29% of collected ticks, while 35% of collected specimen were infected with Borrelia spp. The valuable results obtained from the present study are a new record for the molecular identification of camel ticks in Riyadh, Saudi Arabia and their natural infection with both Rickettsia spp. and Borrelia spp. These results may help scientists to provide a good and direct control strategy of ticks in order to protect one of the most important economic animals which are camels. Also results of this project spotlight on the disease that might be transmitted by ticks to put out a direct protective plan to prevent spreading of these dangerous agents. Further molecular studies are needed to confirm the results of the present study by using other mitochondrial and nuclear genes for tick identification.

Keywords: Camel ticks, Rickessia spp. , Borelia spp. , mitochondrial 16s rRNA gene

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Authors: Nigel Q. Kelly, Zaid Siddiqi, Jin W. Lee

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It is known that using Coanda aerosurfaces can drastically augment the lift forces when applied to an Unmanned Aerial Vehicle (UAV) platform. However, Coanda saucer UAVs, which commonly use a dish-like, radially-extending structure, have shown no significant increases in thrust/lift force and therefore have never been commercially successful: the additional thrust/lift generated by the Coanda surface diminishes since the airstreams emerging from the rotor compartment expand radially causing serious loss of momentums and therefore a net loss of total thrust/lift. To overcome this technical weakness, we propose to examine a Coanda surface of straight, cylindrical design and optimize its geometry for highest thrust/lift utilizing computational fluid dynamics software ANSYS Fluent®. The results of this study reveal that a Coanda UAV configured with 4 sides of straight, cylindrical Coanda surface achieve an overall 45% increase in lift compared to conventional Coanda Saucer UAV configurations. This venture integrates with an ongoing research project where a Coanda prototype is being assembled. Additionally, a custom thrust-stand has been constructed for thrust/lift measurement.

Keywords: CFD, Coanda, lift, UAV

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Authors: Sudha Bhutada, S. R. Nigam

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In this paper, a single-phase PV inverter applying a dual boost converter circuit inverter is proposed for photovoltaic (PV) generation system and PV grid connected system. This system is designed to improve integration of a Single phase inverter with Photovoltaic panel. The DC 24V is converted into to 86V DC and then 86V DC to 312V DC. The 312 V DC is then successfully inverted to AC 220V. Hence, solar energy is powerfully converted into electrical energy for fulfilling the necessities of the home load, or to link with the grid. Matlab Simulation software was used for simulation of the circuit and outcome are presented in this paper.

Keywords: H bridge inverter, dual boost converter, PWM, SPWM

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Authors: Yasmina Houda Bendahma, Tewfik Bouchaour, Meriem Merad, Ulrich Maschke

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The purpose of this work is to study retention of dye dissolved in distilled water, by an hydrophilic acrylic polymer network. The polymer network considered is Poly (2-hydroxyethyl methacrylate) (PHEMA): it is prepared by photo-polymerization under UV irradiation in the presence of a monomer (HEMA), initiator and an agent cross-linker. PHEMA polymer network obtained can be used in the retention of dye molecules present in the wastewater. The results obtained are interesting in the study of the kinetics of swelling and de-swelling of cross linked polymer networks PHEMA in colored aqueous solutions. The dyes used for retention by the PHEMA networks are eosin Y and Malachite Green, dissolved in distilled water. Theoretical conformational study by a simplified molecular model of system cross linked PHEMA / dye (eosin Y and Malachite Green), is used to simulate the retention phenomenon (or Docking) dye molecules in cavities in nano-domains included in the PHEMA polymer network.

Keywords: dye retention, molecular modeling, photochemically crosslinked polymer network, swelling deswelling, PHEMA, HEMA

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Authors: Ruchi Yadav, Shivani Pandey, Prachi Srivastava

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Microarrays provide a rich source of data on the molecular working of cells. Each microarray reports on the abundance of tens of thousands of mRNAs. Virtually every human disease is being studied using microarrays with the hope of finding the molecular mechanisms of disease. Bioinformatics analysis plays an important part of processing the information embedded in large-scale expression profiling studies and for laying the foundation for biological interpretation. A basic, yet challenging task in the analysis of microarray gene expression data is the identification of changes in gene expression that are associated with particular biological conditions. Careful statistical design and analysis are essential to improve the efficiency and reliability of microarray experiments throughout the data acquisition and analysis process. One of the most popular platforms for microarray analysis is Bioconductor, an open source and open development software project based on the R programming language. This paper describes specific procedures for conducting quality assessment, visualization and preprocessing of Affymetrix Gene Chip and also details the different bioconductor packages used to analyze affymetrix microarray data and describe the analysis and outcome of each plots.

Keywords: microarray analysis, R language, affymetrix visualization, bioconductor

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Authors: K. C. R.Perera, V. P. C Dassanayake, B. M. Hapuwatte, B. G. Smapath

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This paper presents a methodology to harvest the kinetic energy of the raindrops using piezoelectric devices. In the study 1m×1m PVDF (Polyvinylidene fluoride) piezoelectric membrane, which is fixed by the four edges, is considered for the numerical simulation on deformation of the membrane due to the impact of the raindrops. Then according to the drop size of the rain, the simulation is performed classifying the rainfall types into three categories as light stratiform rain, moderate stratiform rain and heavy thundershower. The impact force of the raindrop is dependent on the terminal velocity of the raindrop, which is a function of raindrop diameter. The results were then analyzed to calculate the harvestable energy from the deformation of the piezoelectric membrane.

Keywords: raindrop, piezoelectricity, deformation, terminal velocity

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Authors: Wen-Shyong Tzou, Chih-Ching Huang, Chin-Hwa Hu, Ying-Tsang Lo, Tun-Wen Pai, Chia-Yin Chiang, Chung-Hao Li, Hong-Jyuan Jian

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Plasmin plays an important role in the human circulatory system owing to its catalytic ability of fibrinolysis. The immediate injection of plasmin in patients of strokes has intrigued many scientists to design vectors that can transport plasmin to the desired location in human body. Here we predict the structure of human plasmin and investigate the interaction of plasmin with the gold-nanoparticle. Because the crystal structure of plasminogen has been solved, we deleted N-terminal domain (Pan-apple domain) of plasminogen and generate a mimic of the active form of this enzyme (plasmin). We conducted a simulated annealing process on plasmin and discovered a very large conformation occurs. Kringle domains 1, 4 and 5 had been observed to leave its original location relative to the main body of the enzyme and the original doughnut shape of this enzyme has been transformed to a V-shaped by opening its two arms. This observation of conformational change is consistent with the experimental results of neutron scattering and centrifugation. We subsequently docked the plasmin on the simulated gold surface to predict their interaction. The V-shaped plasmin could utilize its Kringle domain and catalytic domain to contact the gold surface. Our findings not only reveal the flexibility of plasmin structure but also provide a guide for the design of a plasmin-gold nanoparticle.

Keywords: docking, gold nanoparticle, molecular simulation, plasmin

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Authors: Indri Mahadiraka Rumamby, R. R. Dwinanti Rika Marthanty, Jessica Sjah

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Smoothed particle hydrodynamics (SPH) was originally created to simulate nonaxisymmetric phenomena in astrophysics. However, this method still has several shortcomings, namely the high computational cost required to model values with high resolution and problems with boundary conditions. The difficulty of modeling boundary conditions occurs because the SPH method is influenced by particle deficiency due to the integral of the kernel function being truncated by boundary conditions. This research aims to answer if SPH modeling with a focus on boundary layer interactions and continuous flow can produce quantifiably accurate values with low computational cost. This research will combine algorithms and coding in the main program of meandering river, continuous flow algorithm, and solid-fluid algorithm with the aim of obtaining quantitatively accurate results on solid-fluid interactions with the continuous flow on a meandering channel using the SPH method. This study uses the Fortran programming language for modeling the SPH (Smoothed Particle Hydrodynamics) numerical method; the model is conducted in the form of a U-shaped meandering open channel in 3D, where the channel walls are soil particles and uses a continuous flow with a limited number of particles.

Keywords: smoothed particle hydrodynamics, computational fluid dynamics, numerical simulation, fluid mechanics

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Authors: V. B. Bastos, M. P. Lima, P. R. G. Kurka

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This paper applies to the creation of virtual 3D environments for the study and development of mobile robot image based navigation algorithms and techniques, which need to operate robustly and efficiently. The test of these algorithms can be performed in a physical way, from conducting experiments on a prototype, or by numerical simulations. Current simulation platforms for robotic applications do not have flexible and updated models for image rendering, being unable to reproduce complex light effects and materials. Thus, it is necessary to create a test platform that integrates sophisticated simulated applications of real environments for navigation, with data and image processing. This work proposes the development of a high-level platform for building 3D model’s environments and the test of image-based navigation algorithms for mobile robots. Techniques were used for applying texture and lighting effects in order to accurately represent the generation of rendered images regarding the real world version. The application will integrate image processing scripts, trajectory control, dynamic modeling and simulation techniques for physics representation and picture rendering with the open source 3D creation suite - Blender.

Keywords: simulation, visual navigation, mobile robot, data visualization

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Authors: Iram Batool, Aamer Saeed, Irfan Zia Qureshi, Ayesha Razzaq, Saima Kalsoom

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Heterocyclic compounds analogues and their derivatives have attracted strong interest in medicinal chemistry due to their biological and pharmacological properties. A series of new thiazolopyrimidine carboxylates were conveniently synthesized by one-pot three-component reaction of ethyl acetoacetate, 2-aminothiazole and benzaldehyde substituted with electron-donating and electron-withdrawing groups in order to find some more potent antidiabetic and antibacterial drugs. The structures of synthesized compounds were characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopy. An in vitro antidiabetic effect was evaluated in adult male BALB/c mice and antibacterial activities were tested against Micrococcus luteus, Salmonella typhimurium, Bacillus subtilis, Bordetella bronchiseptica and Escherichia coli. Some of the tested compounds proved to possess good to excellent activities more than the reference drugs. An in silico molecular docking was also performed on synthesized compounds. The current study is expected to provide useful insights into the design of antidiabetic and antibacterial drugs and understanding the mechanism by which such drugs interact with RNA and diabetes target and exert their biochemical action.

Keywords: antidiabetic, antibacterial, MOE docking, thiazolopyrimidine

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Authors: Ehsan Alishahi, Chuang Deng

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Commercial applications of bulk metallic glasses (BMGs) were restricted due to the sudden brittle failure mode which was the main drawback in these new class of materials. Therefore, crystalline-amorphous (C-A) composites were introduced as a toughening strategy in BMGs. In spite of numerous researches in the area of metallic C-A composites, the fundamental structure-property relation in these composites that are not exactly known yet. In this study, it is aimed to investigate the fundamental properties of crystalline-amorphous interface in a model system of Cu/CuZr by using molecular dynamics simulations. Several parameters including interface energy and mechanical properties were investigated by means of atomic models and employing Embedded Atom Method (EAM) potential function. It is found that the crystalline-amorphous interfacial energy weakly depends on the orientation of the crystalline layer, which is in stark contrast to that in a regular crystalline grain boundary. Additionally, the results showed that the interface controls the yielding of the crystalline-amorphous composites during uniaxial tension either by serving as sources for dislocation nucleation in the crystalline layer or triggering local shear transformation zones in amorphous layer. The critical resolved shear stress required to nucleate the first dislocation is also found to strongly depend on the crystalline orientation. Furthermore, it is found that the interaction between dislocations and shear localization at the crystalline-amorphous interface oriented in different directions can lead to a change in the deformation mode. For instance, while the dislocation and shear banding are aligned to each other in {0 0 1} interface plane, the misorientation angle between these failure mechanisms causing more homogeneous deformation in {1 1 0} and {1 1 1} crystalline-amorphous interfaces. These results should help clarify the failure mechanism of crystalline-amorphous composites under various loading conditions.

Keywords: crystalline-amorphous, composites, orientation, plasticity

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Authors: Michael Campbell, Malaz Elsaddig, Kevin Jones

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Background: Despite encouraging progress, global maternal mortality has remained stubbornly high since the declaration of the Millennium development goals. Sub-Saharan Africa accounts for well over half of maternal deaths with Post-Partum Haemorrhage (PPH) being the lead cause. ‘In house’ simulation training delivered by local doctors may be a sustainable approach for improving emergency obstetric care. The aim of this study was to evaluate the use of a Train-the-Trainer (TtT) model in a rural Ugandan hospital to ascertain whether it can feasibly improve practitioners’ management of PPH. Methods: Three Ugandan doctors underwent a training course to enable them to design and deliver simulation training. These doctors used MamaNatalie® models to simulate PPH scenarios for midwives, nurses and medical students. The main outcome was improvement in participants’ knowledge and confidence, assessed using self-reported scores on a 10-point scale. Results: The TtT model produced significant improvements in the confidence and knowledge scores of the ten participants. The mean confidence score rose significantly (p=0.0005) from 6.4 to 8.6 following the simulation training. There was also a significant increase in the mean knowledge score from 7.2 to 9.0 (p=0.04). Medical students demonstrated the greatest overall increase in confidence scores whilst increases in knowledge scores were largest amongst nurses. Conclusions: This study demonstrates that a TtT model can be used in a low resource setting to improve healthcare professionals’ confidence and knowledge in managing obstetric emergencies. This Train-the-Trainer model represents a sustainable approach to addressing skill deficits in low resource settings. We believe that its expansion across healthcare institutions in Sub-Saharan Africa will help to reduce the region’s high maternal mortality rate and step closer to achieving the ambitions of the Millennium development goals.

Keywords: low resource setting, post-partum haemorrhage, simulation training, train the trainer

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Authors: Sujing Wang, Song Wang, Jian Zhang, Qiang Xu

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Flaring emissions during abnormal operating conditions such as plant start-ups, shut-downs, and upsets in chemical process industries (CPI) are usually significant. Flare minimization can help to save raw material and energy for CPI plants, and to improve local environmental sustainability. In this paper, a systematic methodology based on plant-wide dynamic simulation is presented for CPI plant flare minimizations under abnormal operating conditions. Since off-specification emission sources are inevitable during abnormal operating conditions, to significantly reduce flaring emission in a CPI plant, they must be either recycled to the upstream process for online reuse, or stored somewhere temporarily for future reprocessing, when the CPI plant manufacturing returns to stable operation. Thus, the off-spec products could be reused instead of being flared. This can be achieved through the identification of viable design and operational strategies during normal and abnormal operations through plant-wide dynamic scheduling, simulation, and optimization. The proposed study includes three stages of simulation works: (i) developing and validating a steady-state model of a CPI plant; (ii) transiting the obtained steady-state plant model to the dynamic modeling environment; and refining and validating the plant dynamic model; and (iii) developing flare minimization strategies for abnormal operating conditions of a CPI plant via a validated plant-wide dynamic model. This cost-effective methodology has two main merits: (i) employing large-scale dynamic modeling and simulations for industrial flare minimization, which involves various unit models for modeling hundreds of CPI plant facilities; (ii) dealing with critical abnormal operating conditions of CPI plants such as plant start-up and shut-down. Two virtual case studies on flare minimizations for start-up operation (over 50% of emission savings) and shut-down operation (over 70% of emission savings) of an ethylene plant have been employed to demonstrate the efficacy of the proposed study.

Keywords: flare minimization, large-scale modeling and simulation, plant shut-down, plant start-up

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Authors: Tolga Arda Eraslan

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The quality of the indoor environment is significant to occupants’ health, comfort, and productivity, as Covid-19 spread throughout the world, people started spending most of their time indoors. Since buildings are getting bigger, mechanical ventilation systems are widely used where natural ventilation is insufficient. Four primary tasks of a ventilation system have been identified indoor air quality, comfort, contamination control, and energy performance. To fulfill such requirements, air diffusers, which are a part of the ventilation system, have begun to enter our lives in different airflow distribution systems. Detailed observations are needed to assure that such devices provide high levels of comfort effectiveness and energy efficiency. This study addresses these needs. The objective of this article is to observe air characterizations of different air diffusers at different angles and their effect on people by the thermal comfort model in CFD simulation and to validate the outputs with the help of data results based on a simulated office room. Office room created to provide validation; Equipped with many thermal sensors, including head height, tabletop, and foot level. In addition, CFD simulations were carried out by measuring the temperature and velocity of the air coming out of the supply diffuser. The results considering the flow interaction between diffusers and surroundings showed good visual illustration.

Keywords: computational fluid dynamics, fanger’s model, predicted mean vote, thermal comfort

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Authors: Thomas Merciris, Mathieu Masquere, Yann Cressault, Pascale Petit

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The goal of an alternative current (AC) switching device is to allow the arc (created during the opening phase of the contacts) to extinguish at the current zero. The plasma temperature rate of cooling down, the electrical characteristic of the arc (current-voltage), and the rise rate of the transient recovery voltage (TRV) are critical parameters which influence the performance of a switching device. To simulate the thermal extinction of the arc and to obtain qualitative data on the processes responsible for this phenomenon, a 1D MHD fluid model in the air was developed and coupled to an external electric circuit. After thermal extinction, the dielectric strength of the hot air (< 4kK) was then estimated by the Bolsig+ software and the critical electric fields method with the temperature obtained by the MHD simulation. The influence of copper Cu and silver Ag vapors was investigated on the thermal and dielectric part of the simulation with various current forms (100A to 1kA). Finally, those values of dielectric strength have been compared to the experimental values obtained in the case of two separating silver contacts. The preliminary results seem to indicate the dielectric strength after multiples hundreds of microseconds is the same order of magnitude as experimentally found.

Keywords: MHD simulation, dielectric recovery, Bolsig+, silver vapors, copper vapors, breakers, electric arc

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Authors: Tannaz Alizadeh Ashrafi

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Seasonal variability in biological and ecological factors together with relevant socio-economic determinants affect the choice of fishing gear, frequency of its usage and decision about gear conversion under multi-species situation. In order to deal with the complex dynamics of fisheries, fishers, constantly, have to make decisions about how long to fish, when to go fishing, what species to target, and which gear to deploy. In this regard, the purpose of this study is to examine the dynamics of gear/ species combination in Norwegian fishery. A comprehensive vessel-level set of data for the main economically important species including: cod, haddock, saithe, shrimp and mixed catch have been obtained from the Norwegian Directorate of Fisheries covering the daily data in 2010. The present study further analyzes the level of flexibility and rationality of the fishers operating in the trawl fishery. The results show the disproportion between intention of the trawl fishers to maximize profitability of each fishing trip and their harvesting behavior in reality. Discussion is based on so-called maximizing behavior.

Keywords: trawl fishery, gear substitution, rationality, profit maximizing behavior

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Authors: Drashti G. Daraji, Rosa E. Moo-Puc, Hitesh D. Patel

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Substituted 2-Thioimidazole analogues have been synthesized and confirmed by advanced spectroscopic techniques. Among them, ten compounds have been selected and evaluated for their in vitro anti-cancer activity at the National Cancer Institute (NCI) for testing against a panel of 60 different human tumor cell lines derived from nine neoplastic cancer types. Furthermore, synthesized compounds were tested for their in vitro antiprotozoal activity, and none of them exhibited significant potency against antiprotozoans. It was observed that the tested all compounds seem effective on the UACC-62 melanoma cancer cell line as compared to other cancer cell lines and also exhibited the least potent in the Non-Small Cell Lung Cancer cell line in one-dose screening. In silico studies of these derivatives were carried out by molecular docking techniques and Absorption, Distribution, Metabolism, and Excretion (ADME) using Schrödinger software to find potent B-Raf kinase inhibitor (PDB ID: 3OG7). All the compounds have been performed for docking study; Compound D4 has a good docking score for melanoma cancer as compared with other.

Keywords: anticancer activity, cancer cell line, 2-thio imidazole, one-dose assay, molecular docking

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Authors: Salim Al Jadidi, Shian Gao, Shivananda Moolya

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Computational Fluid Dynamic (CFD) technique coupled with Sub-Grid-Scale (SGS) model is used to study the flow behavior of heavy oil-water-air flow in a horizontal pipe by adapting ANSYS Fluent CFD software. The technique suitable for the transport of water-lubricated heavy viscous oil in a horizontal pipe is the Core Annular flow (CAF) technique. The present study focuses on the numerical study of CAF adapting Large Eddy Simulations (LES). The basic objective of the present study is to gain a basic knowledge of the flow behavior of heavy oil using turbulent CAF through a conventional horizontal pipe. This work also focuses on the success and applicability of LES. The simulation of heavy oil-water-air three-phase flow and two-phase flow of heavy oil–water in a conventional horizontal pipe is performed using ANSYS Fluent 16.2 software. The influence of three-phase heavy oil-water air flow in a selected pipe is affected by gravity. It is also observed from the result that the air phase and the variation in the temperature impact the behavior of the annular stream and pressure drop. Some results obtained during the study are validated with the results gained from part of the literature experiments and simulations, and the results show reasonably good agreement between the studies.

Keywords: computational fluid dynamics, gravity, heavy viscous oil, three-phase flow

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Authors: Ertuğ Yıldırım, Dile Kara, Salih Zeki Yıldız

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Metal containing polymers (MCPs) are macro molecules usually containing metal-ligand coordination units and are a multidisciplinary research field mainly based at the interface between coordination chemistry and polymer science. The progress of this area has also been reinforced by the growth of several other closely related disciplines including macro molecular engineering, crystal engineering, organic synthesis, supra molecular chemistry and colloidal and material science. Schiff base ligands are very effective in constructing supra molecular architectures such as coordination polymers, double helical and triple helical complexes. In addition, Schiff base derivatives incorporating a fluorescent moiety are appealing tools for optical sensing of metal ions. MCPs are well-known systems in which the combinations of local parameters are possible by means of fluoro metric techniques. Generally, without incorporation of the fluorescent groups with polymers is unspecific, and it is not useful to analyze their fluorescent properties. Therefore, it is necessary to prepare a new type epoxy polymers with fluorescent groups in terms of metal sensing prop and the other photo chemical applications. In the present study metal containing polymers were prepared via poly functional monomeric Schiff base metal chelate complexes in the presence of dis functional monomers such as diglycidyl ether Bisphenol A (DGEBA). The synthesized complexes and polymers were characterized by FTIR, UV-VIS and mass spectroscopies. The preparations of epoxy polymers have been carried out at 185 °C. The prepared composites having sharp and narrow excitation/emission properties are expected to be applicable in various systems such as heat-resistant polymers and photo voltaic devices. The prepared composite is also ideal for various applications, easily prepared, safe, and maintain good fluorescence properties.

Keywords: Schiff base ligands, crystal engineering, fluorescence properties, Metal Containing Polymers (MCPs)

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Authors: S. S. Rwanga, J. M. Ndambuki

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Groundwater quantification needs a method which is not only flexible but also reliable in order to accurately quantify its spatial and temporal variability. As groundwater is dynamic and interdisciplinary in nature, an integrated approach of remote sensing (RS) and GIS technique is very useful in various groundwater management studies. Thus, the GIS water balance model (WetSpass) together with remote sensing (RS) can be used to quantify groundwater recharge. This paper discusses the concept of WetSpass in combination with GIS on the quantification of recharge with a view to managing water resources in an integrated framework. The paper presents the simulation procedures and expected output after simulation. Preliminary data are presented from GIS output only.

Keywords: groundwater, recharge, GIS, WetSpass

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Authors: K. Żak, S. Przetocka, R. Kitel, K. Guzik, B. Musielak, S. Malicki, G. Dubin, T. A. Holak

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Studies on tumor genesis revealed a number of factors that may potentially serve as molecular targets for immunotherapies. One of such promising targets are PD1 and PDL1 proteins. PD1 (Programmed cell death protein 1) is expressed by activated T cells and plays a critical role in modulation of the host's immune response. One of the PD1 ligands -PDL1- is expressed by macrophages, monocytes and cancer cells which exploit it to avoid immune attack. The notion of the mechanisms used by cancer cells to block the immune system response was utilized in the development of therapies blocking PD1-PDL1 interaction. Up to date, human PD1-PDL1 complex has not been crystallized and structure of the mouse-human complex does not provide a complete view of the molecular basis of PD1-PDL1 interactions. The purpose of this study is to obtain crystal structure of the human PD1-PDL1 complex which shall allow rational design of small molecule inhibitors of the interaction. In addition, the study presents results of binding small-molecules to PD1 and fragment docking towards PD1 protein which will facilitate the design and development of small–molecule inhibitors of PD1-PDL1 interaction.

Keywords: PD1, PDL1, cancer, small molecule, drug discovery

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Authors: Alireza Changizi, Arash Rezaei, Jamal Muhammad, Jyrki Latokartano, Minna Lanz

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Offline programming (OLP) is a new method in robot programming which is used widely in the industry nowadays which is a simulation base method that can produce the robot codes for motion according to virtual world in the simulation software. In this project Delmia v5 is used as simulation software. First the work cell component was modelled by Catia v5 and all of them was imported to a process file in Delmia and placed roughly to form the virtual work cell. Then robot was added to the work cell from the Delmia library. Work cell was calibrated corresponding to real world work cell to have accurate code. Tool calibration is the first step of calibration scheme and then work cell equipment can be calibrated using 6 point calibration method. Finally generated code needs to be reformed to match related controller code instruction. At the last stage IO were set to accomplish robots cooperation and make their motion synchronized. The pros and cons also will be discussed to clarify the presented results show the feasibility of the method and its effect on production line efficiency. Finally the positive and negative points of the implementation will be discussed.

Keywords: robotic, automated, production, offline programming, CAD

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Authors: I. Baddari, A. Riahla, M. Mezghich

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Today in the literature, we discover a lot of routing algorithms which some have been the subject of normalization. Two great classes Routing algorithms are defined, the first is the class reactive algorithms and the second that of algorithms proactive. The aim of this work is to make a comparative study between some routing algorithms. Two comparisons are considered. The first will focus on the protocols of the same class and second class on algorithms of different classes (one reactive and the other proactive). Since they are not based on analytical models, the exact evaluation of some aspects of these protocols is challenging. Simulations have to be done in order to study their performances. Our simulation is performed in NS2 (Network Simulator 2). It identified a classification of the different routing algorithms studied in a metrics such as loss of message, the time transmission, mobility, etc.

Keywords: ad-hoc network routing protocol, simulation, NS2, delay, packet loss, wideband, mobility

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Authors: Juntao Li

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The metasurfaces for beam deflecting with gradient silicon posts in the square lattices were fabricated on the thin film crystal silicon with quartz substrate. By using the crystals silicon with high refractive index and high transmission to control the phase over 2π coverage, we demonstrated the polarization independent beam deflecting at wavelength of 532nm with 45% transmission in experiment and 70% in simulation into the desired angle. This simulation efficiency is almost close to the TiO2 metasurfaces but has higher refractive index and lower aspect ratio to reduce fabrication complexity. The result can extend the application of silicon metalsurfaces from 700 nm to 500 nm hence open a new way to use metasurfaces efficiently in visible light regime.

Keywords: metasurfaces, crystal silicon, light deflection, visible light

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Authors: H. K. Ratre, M. Roy, S. Roy, M. S. Parmar, V. Bhagat

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Mastitis is a common problem of dairy industries. Reduction in milk production and an irreparable damage to the udder associated with the disease are common causes of culling of dairy cows. Milk from infected animals is not suitable for drinking and for making different milk products. So, it has a major economic importance in dairy cattle. The aims of this study were to investigate the bacteriological panorama in milk from udder quarters with subclinical mastitis and to carried out for the molecular characterization of the major isolated organisms, from subclinical mastitis-affected cows in and around Durg and Rajnandgaon district of Chhattisgarh. Isolation and identification of bacteria from the milk samples of subclinical mastitis-affected cows were done by standard and routine culture procedures. A total of 78 isolates were obtained from cows and among the various bacteria isolated, Staphylococcus spp. occupied prime position with occurrence rate of 51.282%. However, other bacteria isolated includeStreptococcus spp. (20.512%), Micrococcus spp. (14.102%), E. coli (8.974%), Klebsiela spp. (2.564%), Salmonella spp. (1.282%) and Proteus spp. (1.282%). Staphylococcus spp. was isolated as the major causative agent of subclinical mastitis in the studied area. Molecular characterization of Staphylococus aureusisolates was done for genetic expression of the virulence genes like ‘nuc’ encoding thermonucleaseexoenzyme, coa and spa by PCR amplification of the respective genes in 25 Staphylococcus isolates. In the present study, 15 isolates (77.27%) out of 20 coagulase positive isolates were found to be genotypically positive for ‘nuc’ where as 20 isolates (52.63%) out of 38 CNS expressed the presence of the same virulence gene. In the present study, three Staphylococcus isolates were found to be genotypically positive for coa gene. The Amplification of the coa gene yielded two different products of 627, 710 bp. The amplification of the gene segment encoding the IgG binding region of protein A (spa) revealed a size of 220 and 253bp in twostaphylococcus isolates. The X-region binding of the spa gene produced an amplicon of 315 bp in one Staphylococcal isolates. Staphylococcus aureus was found to be major isolate (51.28%) responsible for causing subclinical mastitis in cows which also showed expression of virulence genesnuc, coa and spa.

Keywords: mastitis, bacteria, characterization, expression, gene

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Authors: Paolo Russu

Abstract:

This paper investigates the economic and ecological dynamics that emerge in Protected Areas (PAs) due to interactions between visitors and the animals that live there. The PAs contain two species whose interactions are determined by the Lotka-Volterra equations system. Visitors' decisions to visit PAs are influenced by the entrance cost required to enter the park and the chance of witnessing the species living there. Visitors have contradictory effects on the species and thus on the sustainability of the protected areas: on the one hand, an increase in the number of tourists damages the natural habitat of the regions and thus the species living there; on the other hand, it increases the total amount of entrance fees that the managing body of the PAs can use to perform defensive expenditures that protect the species from extinction. For a given set of parameter values, saddle-node bifurcation, Hopf bifurcation, homoclinic orbits, and a Bogdanov–Takens bifurcation of codimension two has been investigated. The system displays periodic doubling and chaotic solutions, as numerical examples demonstrate. Pontryagin's Maximum Principle was utilised to develop an optimal admission charge policy that maximised social gain and ecosystem conservation.

Keywords: chaos, bifurcation points, dynamical model, optimal control

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Authors: Andreas D. Jansson

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The availability of inexpensive, yet competent hardware allows for increased level of automation and self-optimization in the context of Industry 4.0. However, such agents require high quality information about their surroundings along with a robust strategy for collision avoidance, as they may cause expensive damage to equipment or other agents otherwise. Manually defining a strategy to cover all possibilities is both time-consuming and counter-productive given the capabilities of modern hardware. This paper explores the idea of a model-free self-optimizing obstacle avoidance strategy for multiple autonomous agents in a simulated dynamic environment using the Q-learning algorithm.

Keywords: autonomous vehicles, industry 4.0, multi-agent system, obstacle avoidance, Q-learning, simulation

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Authors: Ali Kadivar, Kaveh Niayesh

Abstract:

This report summarizes a simulation-based approach to estimate the current interruption behavior of a fuse element utilized in a DC network protecting battery banks under different stresses. Due to internal resistance of the battries, the short circuit current in very close to the nominal current, and it makes the fuse designation tricky. The base configuration considered in this report consists of five fuse units in parallel. The simulations are performed using a multi-physics software package, COMSOL® 5.6, and the necessary material parameters have been calculated using two other software packages.The first phase of the simulation starts with the heating of the fuse elements resulted from the current flow through the fusing element. In this phase, the heat transfer between the metallic strip and the adjacent materials results in melting and evaporation of the filler and housing before the aluminum strip is evaporated and the current flow in the evaporated strip is cut-off, or an arc is eventually initiated. The initiated arc starts to expand, so the entire metallic strip is ablated, and a long arc of around 20 mm is created within the first 3 milliseconds after arc initiation (v_elongation = 6.6 m/s. The final stage of the simulation is related to the arc simulation and its interaction with the external circuitry. Because of the strong ablation of the filler material and venting of the arc caused by the melting and evaporation of the filler and housing before an arc initiates, the arc is assumed to burn in almost pure ablated material. To be able to precisely model this arc, one more step related to the derivation of the transport coefficients of the plasma in ablated urethane was necessary. The results indicate that an arc current interruption, in this case, will not be achieved within the first tens of milliseconds. In a further study, considering two series elements, the arc was interrupted within few milliseconds. A very important aspect in this context is the potential impact of many broken strips parallel to the one where the arc occurs. The generated arcing voltage is also applied to the other broken strips connected in parallel with arcing path. As the gap between the other strips is very small, a large voltage of a few hundred volts generated during the current interruption may eventually lead to a breakdown of another gap. As two arcs in parallel are not stable, one of the arcs will extinguish, and the total current will be carried by one single arc again. This process may be repeated several times if the generated voltage is very large. The ultimate result would be that the current interruption may be delayed.

Keywords: DC network, high current / low SC fuses, FEM simulation, paralle fuses

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Authors: masmoudi Jabri Khaoula, Zitouni Hana, Bousselmi Latifa, Akrout Hanen

Abstract:

Mathematical modeling has become an essential tool for sustainable wastewater management, particularly for the simulation and the optimization of complex processes involved in activated sludge systems. In this context, the activated sludge model (ASM3h) was used for the simulation of a Biological Membrane Reactor (MBR) as it includes the integration of biological wastewater treatment and physical separation by membrane filtration. In this study, the MBR with a useful volume of 12.5 L was fed continuously with poultry slaughterhouse wastewater (PSWW) for 50 days at a feed rate of 2 L/h and for a hydraulic retention time (HRT) of 6.25h. Throughout its operation, High removal efficiency was observed for the removal of organic pollutants in terms of COD with 84% of efficiency. Moreover, the MBR has generated a treated effluent which fits with the limits of discharge into the public sewer according to the Tunisian standards which were set in March 2018. In fact, for the nitrogenous compounds, average concentrations of nitrate and nitrite in the permeat reached 0.26±0.3 mg. L-1 and 2.2±2.53 mg. L-1, respectively. The simulation of the MBR process was performed using SIMBA software v 5.0. The state variables employed in the steady state calibration of the ASM3h were determined using physical and respirometric methods. The model calibration was performed using experimental data obtained during the first 20 days of the MBR operation. Afterwards, kinetic parameters of the model were adjusted and the simulated values of COD, N-NH4+and N- NOx were compared with those reported from the experiment. A good prediction was observed for the COD, N-NH4+and N- NOx concentrations with 467 g COD/m³, 110.2 g N/m³, 3.2 g N/m³ compared to the experimental data which were 436.4 g COD/m³, 114.7 g N/m³ and 3 g N/m³, respectively. For the validation of the model under dynamic simulation, the results of the experiments obtained during the second treatment phase of 30 days were used. It was demonstrated that the model simulated the conditions accurately by yielding a similar pattern on the variation of the COD concentration. On the other hand, an underestimation of the N-NH4+ concentration was observed during the simulation compared to the experimental results and the measured N-NO3 concentrations were lower than the predicted ones, this difference could be explained by the fact that the ASM models were mainly designed for the simulation of biological processes in the activated sludge systems. In addition, more treatment time could be required by the autotrophic bacteria to achieve a complete and stable nitrification. Overall, this study demonstrated the effectiveness of mathematical modeling in the prediction of the performance of the MBR systems with respect to organic pollution, the model can be further improved for the simulation of nutrients removal for a longer treatment period.

Keywords: activated sludge model (ASM3h), membrane bioreactor (MBR), poultry slaughter wastewater (PSWW), reuse

Procedia PDF Downloads 39