Search results for: tungsten dynamics

Authors: Nashrawan Naser Taha, Andrew M. Cox

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In a multi-cultural learning context, where ties are weak and dynamic, combining qualitative with quantitative research methods may be more effective. Such a combination may also allow us to answer different types of question, such as about people’s perception of the network. In this study the use of observation, interviews and photos were explored as ways of enhancing data from social network questionnaires. Integrating all of these methods was found to enhance the quality of data collected and its accuracy, also providing a richer story of the network dynamics and the factors that shaped these changes over time.

Keywords: mixed methods, social network analysis, multi-cultural learning, social network dynamics

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Authors: Abhishek Kumar Gupta

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Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

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Authors: Nicole Kaye A. Callanta, Shalimar B. Baruang, Anne Edelienne P. Tadena, Imelu G. Mordeno, Odessa May D. Escalona

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Untold numbers of children and adolescents around the world are exposed increasingly to the war on a daily basis. These experiences shape how they will view themselves, others, and the world. A wealth of studies have shown the role of family dynamics in the development of children’s attitudes, particularly their social behaviors. This specific study, however, contends that family dynamics influence peace and conflict resolution attitude and further asserts that it is brought about by the degree of emotional regulation strategies they use. Utilising purposive sampling, adolescent participant-respondents were from different schools in Southern Philipines, specifically of the cities of Marawi and Iligan, where exposure to warring clans, internal struggle between the Philippine Military and insurgencies, and the recent Marawi Seige caused by Al-Qaeda and ISIS-spawned terrorism. Results showed emotional regulation strategies mediate the relationship between family dynamics, particularly on family cohesion, and attitude towards peace. Thus implying the association between family cohesion and attitude towards peace strengthens with the use of emotional regulation strategies.

Keywords: attitude towards peace, emotional regulation strategies, family cohesion, family dynamics

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Authors: Ahmad Kavousi, Ali Delaviz

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In this project, the landing process is simulated by using of multi-body dynamics commercial software. Various factors, including landing situations, aircraft structures and climate are used in this simulation. The purpose of this project is to determine the forces exerted on the aircraft landing gears in landing process in various landing conditions. For this purpose, the ADAMS multi-body dynamics software is used. Different scenarios based on FAR-25, including level landing, tail-down landing, crab landing are simulated. Results of dynamic simulation software with landing load factor obtained from the analytical solution are compared. The effect of fuselage elasticity on the landing load is studied. For this purpose, both of elastic and rigid body assumptions are used in the simulation process, and the results are compared and some conclusions are made.

Keywords: landing gear, landing process, aircraft, multi-body dynamics

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Authors: M. W. Sun, Y. Zhang, L. M. Zhang, Z. H. Wang, Z. Q. Chen

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In the realm of flight control, the Proportional- Derivative (PD) control is still widely used for the attitude control in practice, particularly for the pitch control, and the attitude dynamics using PD controller should be investigated deeply. According to the empirical knowledge about the unstable flight dynamics, the control parameter combination conditions to generate sole or finite number of closed-loop oscillations, which is a quite smooth response and is more preferred by practitioners, are presented in analytical or numerical manners. To analyze the effects of the combination conditions of the control parameters, the roots of several polynomials are sought to obtain feasible solutions. These conditions can also be plotted in a 2-D plane which makes the conditions be more explicit by using multiple interval operations. Finally, numerical examples are used to validate the proposed methods and some comparisons are also performed.

Keywords: attitude control, dynamic performance, numerical solving method, interval, unstable flight dynamics

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Authors: Jen-Yuan Wang, Min-Chuan Wang, Der-Jun Jan

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Polymer electrolytes can be classified into four major categories, solid polymer electrolytes (SPEs), gel polymer electrolytes (GPEs), polyelectrolytes and composite polymer electrolytes. SPEs suffer from low ionic conductivity at room temperature. The main problems for GPEs are the poor thermal stability and mechanical properties. In this study, a GPE containing PMMA and succinonitrile is prepared to solve the problems mentioned above, and applied to the assembly of a quasi-solid-state electrochromic device (ECD). In the polymer electrolyte, poly(methyl methacrylate) (PMMA) is the polymer matrix and propylene carbonate (PC) is used as the plasticizer. To enhance the mechanical properties of this GPE, succinonitrile (SN) is introduced as the additive. For the electrochromic materials, tungsten oxide (WO3) is used as the cathodic coloring film, which is fabricated by pulsed dc magnetron reactive sputtering. For the anodic coloring material, Prussian blue nanoparticles (PBNPs) are synthesized and coated on the transparent Sn-doped indium oxide (ITO) glass. The thickness of ITO, WO3 and PB film is 110, 170 and 200 nm, respectively. The size of the ECD is 5×5 cm2. The effect of the introduction of SN into the GPEs is discussed by observing the electrochromic behaviors of the WO3-PB ECD. Besides, the composition ratio of PC to SN is also investigated by measuring the ionic conductivity. The optimized ratio of PC to SN is 4:1, and the ionic conductivity under this condition is 6.34x10-5 S∙cm-1, which is higher than that of PMMA/PC (1.35x10-6 S∙cm-1) and PMMA/EC/PC (4.52x10-6 S∙cm-1). This quasi-solid-state ECD fabricated with the PMMA/SN based GPE shows an optical contrast of ca. 53% at 690 nm. The optical transmittance of the ECD can be reversibly modulated from 72% (bleached) to 19% (darkened), by applying potentials of 1.5 and -2.2 V, respectively. During the durability test, the optical contrast of this ECD remains 44.5% after 2400 cycles, which is 83% of the original one.

Keywords: electrochromism, tungsten oxide, prussian blue, poly(methyl methacrylate), succinonitrile

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Authors: J. S. Rudas, J. M. Gutiérrez Cabeza, A. Corz Rodríguez, L. M. Gómez, A. O. Toro

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The prediction of the wear rate of rubbing pairs has attracted the interest of many researchers for years. It has been recently proposed that the sliding wear rate can be inferred from the calculation of the energy rate dissipated by the tribological pair. In this paper some of the dissipative mechanisms present in a pin-on-disc configuration are discussed and both analytical and numerical calculations are carried out. Three dissipative mechanisms were studied: First, the energy release due to temperature gradients within the solid; second, the heat flow from the solid to the environment, and third, the energy loss due to abrasive damage of the surface. The Finite Element Method was used to calculate the dynamics of heat transfer within the solid, with the aid of commercial software. Validation the FEM model was assisted by virtual and laboratory experimentation using different operating points (sliding velocity and geometry contact). The materials for the experiments were Ti6Al4V alloy and Tungsten Carbide (WC-Co). The results showed that the sliding wear rate has a linear relationship with the energy dissipation flow. It was also found that energy loss due to micro-cutting is relevant for the system. This mechanism changes if the sliding velocity and pin geometry are modified though the degradation coefficient continues to present a linear behavior. We found that the less relevant dissipation mechanism for all the cases studied is the energy release by temperature gradients in the solid.

Keywords: degradation, dissipative mechanism, dry sliding, entropy, friction, wear

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Authors: Rui Mao, Heming Ji, Xiaoyu Wang

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Keystroke dynamics are widely used in identity recognition. It has the advantage that the individual typing rhythm is difficult to imitate. It also supports continuous authentication through the keyboard without extra devices. The existing keystroke dynamics authentication methods based on machine learning have a drawback in supporting relatively complex scenarios with massive data. There are drawbacks to both feature extraction and model optimization in these methods. To overcome the above weakness, an authentication model of keystroke dynamics based on deep learning is proposed. The model uses feature vectors formed by keystroke content and keystroke time. It ensures efficient continuous authentication by cooperating attention mechanisms with the combination of CNN and Bi-LSTM. The model has been tested with Open Data Buffalo dataset, and the result shows that the FRR is 3.09%, FAR is 3.03%, and EER is 4.23%. This proves that the model is efficient and accurate on continuous authentication.

Keywords: keystroke dynamics, identity authentication, deep learning, CNN, LSTM

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Authors: Sabyasachi Mukhopadhyay, Joseph Ogutu, Hans-Peter Piepho

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We aim to model dynamics of wildlife or pastoral livestock population for understanding of their population change and hence for wildlife conservation and promoting human welfare. The study is motivated by an age-sex structured population counts in different regions of Serengeti-Mara during the period 1989-2003. Developing reliable and realistic models for population dynamics of large herbivore population can be a very complex and challenging exercise. However, the Bayesian statistical domain offers some flexible computational methods that enable the development and efficient implementation of complex population dynamics models. In this work, we have used a novel Bayesian state-space model to analyse the dynamics of topi and hartebeest populations in the Serengeti-Mara Ecosystem of East Africa. The state-space model involves survival probabilities of the animals which further depend on various factors like monthly rainfall, size of habitat, etc. that cause recent declines in numbers of the herbivore populations and potentially threaten their future population viability in the ecosystem. Our study shows that seasonal rainfall is the most important factors shaping the population size of animals and indicates the age-class which most severely affected by any change in weather conditions.

Keywords: bayesian state-space model, Markov Chain Monte Carlo, population dynamics, conservation

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Authors: Yuri V. Kim

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This article presents a new approach to the Functional Testing of Space Systems (SS). It can be considered as a generic test and used for a wide class of SS that from the point of view of System Dynamics and Control may be described by the ordinary differential equations. Suggested methodology is based on using semi-natural experiment- laboratory stand that doesn’t require complicated, precise and expensive technological control-verification equipment. However, it allows for testing system as a whole totally assembled unit during Assembling, Integration and Testing (AIT) activities, involving system hardware (HW) and software (SW). The test physically activates system input (sensors) and output (actuators) and requires recording their outputs in real time. The data is then inserted in laboratory PC where it is post-experiment processed by Matlab/Simulink Identification Toolbox. It allows for estimating system dynamics in form of estimation of system differential equations by the experimental way and comparing them with expected mathematical model prematurely verified by mathematical simulation during the design process.

Keywords: system dynamics, space system ground tests and space qualification, system dynamics identification, satellite attitude control, assembling, integration and testing

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Authors: Shachi Pathak

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We are living in knowledge based economy where firms can gain competitive advantage with the help of managing knowledge within the organization. The purpose the study is to develop a conceptual model to explain the relationship between factors affecting knowledge sharing, called as knowledge enablers, in an organization, knowledge sharing activities and organizational performance, using system dynamics approach. This research is important since it will provide better understandings on what are the key knowledge enablers to support knowledge sharing activities, and how knowledge sharing activities will affect the capability of an organization to enhance the performance of the organization.

Keywords: knowledge management, knowledge sharing, organizational performance, system dynamics

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Authors: Etsuo Morishita

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This paper presents the project and experiment-based fluid dynamics education in Meisei University, a private institution in Tokyo, Japan. We pay attention not only to the basic engineering courses but also to the practical aspect of engineering experience. So, we prepare courses called the Projects from I to VI. The Projects I and II are designed for the first year, III and IV are designated for the second year, V and VI are prepared for the third year, respectively. Each supervisor is responsible for two of these projects every year. When students take the Project V and VI at the third year, we automatically assume that these students will join the lab of the project for the graduation thesis. We would like to show our experience in the Project I in the summer term, 2016. In this project, we introduce a traction flight vehicle called Cat Flyer. This is a kind of a kite towed by a car for example. This is very similar to parasailing, but flight is possible even on the roads. Experiments in mechanical engineering education are also very important, and we would like to explain our course on centrifugal pump, venture, and orifice. Although these are described in detail in the text books of fluid dynamics, it is still crucial to have practical experiments as a student.

Keywords: aerodynamics, experiment, fluid dynamics, project

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Authors: T. G. Kassem, A. K. Adunchezor, J. P. Chollom

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This paper describes a mathematical model developed to predict the dynamics of Hepatitis B virus (HBV) infection and to evaluate the potential impact of vaccination and treatment on its dynamics. We used a compartmental model expressed by a set of differential equations based on the characteristic of HBV transmission. With these, we find the threshold quantity R0, then find the local asymptotic stability of disease free equilibrium and endemic equilibrium. Furthermore, we find the global stability of the disease free and endemic equilibrium.

Keywords: hepatitis B virus, epidemiology, vaccination, mathematical model

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Authors: Khaled Suleiman Mohammed Al-Mashrafi

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A compositional plume is a fluid flow in a directional channel of finite width in another fluid of different material composition. The study of the dynamics of compositional plumes plays an essential role in many real-life applications like industrial applications (e.g., iron casting), environmental applications (e.g., salt fingers and sea ice), and geophysical applications (e.g., solidification at the inner core boundary (ICB) of the Earth, and mantle plumes). The dynamics of compositional plumes have been investigated experimentally and theoretically. The experimental works observed that the plume flow seems to be stable, although some experiments showed that it can be unstable. At the same time, the theoretical investigations showed that the plume flow is unstable. This is found to be true even if the plume is subject to rotation or/and in the presence of a magnetic field and even if another plume of different composition is also present. It is noticeable that all the theoretical studies on the dynamics of compositional plumes are conducted in unbounded domains. The present work is to investigate theoretically the influence of vertical walls (boundaries) on the dynamics of compositional plumes in the absence/presence of a rotation field. The mathematical model of the dynamics of compositional plumes used the equations of continuity, motion, heat, concentration of light material, and state. It is found that the presence of boundaries has a strong influence on the basic state solution as well as the stability of the plume, particularly when the plume is close to the boundary, but the compositional plume remains unstable.

Keywords: compositional plumes, stability, bounded domain, vertical boundaries

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Authors: Misagh Faezipour

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System dynamics is a systems engineering approach that can help address the complex challenges in different systems. Little is known about how the brain represents people to predict behavior. This work is based on how the brain simulates different personal behavior and responds to them in the case of young children ages one to five. As we know, children’s minds/brains are just as clean as a crystal, and throughout time, in their surroundings, families, and education center, they grow to develop and have different kinds of behavior towards the world and the society they live in. Hence, this work aims to identify how young children respond to various personality behavior and observes their reactions towards them from a system dynamics perspective. We will be exploring the Big Five personality traits in young children. A causal model is developed in support of the system dynamics approach. These models graphically present the factors and factor relationships that contribute to the big five personality traits and provide a better understanding of the entire behavior model. A simulator will be developed that includes a set of causal model factors and factor relationships. The simulator models the behavior of different factors related to personality traits and their impacts and can help make more informed decisions in a risk-free environment.

Keywords: personality traits, systems engineering, system dynamics, causal model, behavior model

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Authors: Mohammed Tahir, Jonas Lagergren

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Vancron 40, a nitrided powder metallurgical tool Steel, is used in cold work applications where the predominant failure mechanisms are adhesive wear or galling. Typical applications of Vancron 40 are among others fine blanking, cold extrusion, deep drawing and cold work rolls for cluster mills. Vancron 40 positive results for cold work rolls for cluster mills and as a tool for some severe metal forming process makes it competitive compared to other type of work rolls that require higher precision, among others in cold rolling of thin stainless steel, which required high surface finish quality. In this project, three roll materials for cold rolling of stainless steel strip was examined, Vancron 40, Narva 12B (a high-carbon, high-chromium tool steel alloyed with tungsten) and Supra 3 (a Chromium-molybdenum tungsten-vanadium alloyed high speed steel). The purpose of this project was to study the depth profiles of the ironed stainless steel strips, emergence of galling and to study the lubrication performance used by steel industries. Laboratory experiments were conducted to examine scratch of the strip, galling and surface roughness of the roll materials under severe tribological conditions. The critical sliding length for onset of galling was estimated for stainless steel with four different lubricants. Laboratory experiments result of performance evaluation of resistance capability of rolls toward adhesive wear under severe conditions for low and high reductions. Vancron 40 in combination with cold rolling lubricant gave good surface quality, prevents galling of metal surfaces and good bearing capacity.

Keywords: Vancron 40, cold rolling, adhesive wear, galling, surface finish, lubricant, stainless steel

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Authors: Paul Bayron, Richard Kelso, Rey Chin

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Wind tunnel experiments were performed in the KC closed-circuit wind tunnel in the University of Adelaide to study the influence of tip-speed-ratio (

Keywords: hotwire anemometry, wake dynamics, wind tunnel, wind turbines

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Authors: A. K. Visnuprasad, P. J. Jojo, Reshma Bhaskaran

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Computational fluid dynamics (CFD) is used to simulate the distribution of indoor radon concentration in a living room with elevated levels of radon concentration which varies from 22 Bqm-3 to 1533 Bqm-3 in 24 hours. Finite volume method (FVM) was used for the simulation. The simulation results were experimentally validated at 16 points in two horizontal planes (y=1.4m & y=2.0m) using pin-hole dosimeters and at 3 points using scintillation radon monitor (SRM). Passive measurement using pin-hole dosimeters were performed in all seasons. Another simulation was done to find a suitable position for a passive ventilation system for the effective mitigation of radon.

Keywords: indoor radon, computational fluid dynamics, radon flux, ventilation rate, pin-hole dosimeter

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Authors: David Nagy

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This paper exemplifies the influence of the purpose of an aircraft on the aerodynamic properties of its airfoil. In particular, the research takes into consideration two types of aircraft, namely cargo aircraft and military high-speed aircraft and compares their airfoil characteristics using their NACA airfoils as well as computational fluid dynamics. The results show that airfoils of aircraft designed for cargo have a heavier focus on maintaining a large lift force whereas speed-oriented airplanes focus on minimizing the drag force.

Keywords: aerodynamic simulation, aircraft, airfoil, computational fluid dynamics, lift to drag ratio, NACA 64-206, NACA 65-415

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Authors: Paul C. Njoku, Archana Swati Njoku

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The study deals with the development of a mathematical model to characterize the oil production in Nigeria. This is calculated by initiating the dynamics of oil production in million barrels revenue plan cost of oil production in million nairas and unit cost of production from 1974-1982 in the contest of the federal Republic of Nigeria. This country export oil to other countries as well as importing specialized crude. The transport network from origin/destination tij to pairs is taking into account simulation runs, optimization have been considered in this study.

Keywords: mathematical oil model development dynamics, Nigeria, characterization barrels, dynamics of oil production

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: cement composite, mechanical properties, molecular dynamics, plasticizer additives

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Authors: Nazeef, Suleiman, Umar, Danladi Muhammad, Ja'afar Ali, Zaliha Adamu Umar

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The population dynamics of Auchenoglanis occidentalis from the Dadin-Kowa reservoir were studied. Population dynamic parameters such as growth, mortality and recruitment patterns were analyzed using length frequency data over a 12-month period employing FiSAT II software. Findings revealed that LWR (b - constant) = 2.88, K = 0.72 -yr., L∞ = 40.91 cm and Tmax = 3.57 years and Ɵ’ = 3.14. Mortality indices revealed that natural mortality (M = 1.39), fishing mortality (F = 0.22) and exploitation ratio (E = 0.14), Lc/L∞ = 0.48, Emax = 0.64, while Lopt = 26.4 cm. Uni-modal recruitment peak observed with Lm = 27.3 cm. A restocking program is suitable to ensure its continuous existence as it seems to have a low population.

Keywords: fish population dynamics, auchenoglanis occidentalis, FISAT II, natural mortality

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Authors: G. V. Novikov, V. S. Sivozhelezov, S. S. Kolesnikov, K. V. Shaitan

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The study reports about the influence of binding of orthosteric ligands as well as point mutations on the conformational dynamics of β-2-adrenoreceptor. Using molecular dynamics simulation we found that there was a little fraction of active states of the receptor in its apo (ligand free) ensemble corresponded to its constitutive activity. Analysis of MD trajectories indicated that such spontaneous activation of the receptor is accompanied by the motion in intracellular part of its alpha-helices. Thus receptor’s constitutive activity directly results from its conformational dynamics. On the other hand the binding of a full agonist resulted in a significant shift of the initial equilibrium towards its active state. Finally, the binding of the inverse agonist stabilized the receptor in its inactive state. It is likely that the binding of inverse agonists might be a universal way of constitutive activity inhibition in vivo. Our results indicate that ligand binding redistribute pre-existing conformational degrees of freedom (in accordance to the Monod-Wyman-Changeux-Model) of the receptor rather than cause induced fit in it. Therefore, the ensemble of biologically relevant receptor conformations is encoded in its spatial structure, and individual conformations from that ensemble might be used by the cell in conformity with the physiological behaviour.

Keywords: seven-transmembrane receptors, constitutive activity, activation, x-ray crystallography, principal component analysis, molecular dynamics simulation

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Authors: Sang Ho Lee, Tae Heon Moon, Youn Taik Leem, Kwang Woo Nam

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Knowledge and IT inputs to other industrial production have become more important as a key factor for the competitiveness of national and regional economies, such as knowledge economies in smart cities. Knowledge and IT industries lead the industrial innovation and technical (r)evolution through low cost, high efficiency in production, and by creating a new value chain and new production path chains, which is referred as knowledge and IT dynamics. This study aims to investigate the knowledge and IT dynamics in Korea, which are analyzed through the input-output model and structural path analysis. Twenty-eight industries were reclassified into seven categories; Agriculture and Mining, IT manufacture, Non-IT manufacture, Construction, IT-service, Knowledge service, Non-knowledge service to take close look at the knowledge and IT dynamics. Knowledge and IT dynamics were analyzed through the change of input output coefficient and multiplier indices in terms of technical innovation, as well as the changes of the structural paths of the knowledge and IT to other industries in terms of new production value creation from 1985 and 2010. The structural paths of knowledge and IT explain not only that IT foster the generation, circulation and use of knowledge through IT industries and IT-based service, but also that knowledge encourages IT use through creating, sharing and managing knowledge. As a result, this paper found the empirical investigation on the knowledge and IT dynamics of the Korean economy. Knowledge and IT has played an important role regarding the inter-industrial transactional input for production, as well as new industrial creation. The birth of the input-output production path has mostly originated from the knowledge and IT industries, while the death of the input-output production path took place in the traditional industries from 1985 and 2010. The Korean economy has been in transition to a knowledge economy in the Smart City.

Keywords: knowledge and IT industries, input-output model, structural path analysis, dynamics of knowledge and it, knowledge economy, knowledge city and smart city

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Authors: K. Veluraja

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Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: glycan, glycoconformatics, molecular dynamics simulation, oligosaccharide

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Authors: Akram Rasheed

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Background: Simulation in the health care field has been increasingly used over the last years in the training of resuscitation and life support practices. It has shown the advantage of improving the decision-making and technical skills through deliberate practice and return demonstration. Local Problem: This article reports on the integration of simulation-based training (SBT) in the training program about proper team dynamics and leadership skills during cardiopulmonary resuscitation (CPR) in the intensive care unit (ICU). Method and Intervention: Training of 180 critical care nurses was conducted using SBT between 1st January and 30th 2020. We had conducted 15 workshops, with the integration of SBT using high fidelity manikins and using demonstration and return-demonstration approach to train the nursing staff about proper team dynamics and leadership skills during CPR. Results: After completing the SBT session, all 180 nurses completed the evaluation form. The majority of evaluation items were rated over 95% for the effectiveness of the education; four items were less than 95% (88–94%). Lower rated items considered training and practice time, improved competency, and commitment to apply to learn. The team dynamics SBT was evaluated as an effective means to improve team dynamics and leadership skills during CPR in the intensive care unit (ICU). Conclusion: The use of simulation-based training to improve team dynamics and leadership skills is an effective method for better patient management during CPR. Besides skills competency, closed-loop communication, clear messages, clear roles, and assignments, knowing one’s limitations, knowledge sharing, constructive interventions, re-evaluating and summarizing, and mutual respect are all important concepts that should be considered during team dynamics training. However, participants reported the need for a repeated practice opportunity to build competency.

Keywords: cardiopulmonary resuscitation, high fidelity manikins, simulation-based training, team dynamics

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Authors: Adam Abate, Elham Rasti, Philip Romero

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Beta-glucosidase is the key enzyme component present in cellulase and completes the final step during cellulose hydrolysis by converting the cellobiose to glucose. The regulatory properties of beta-glucosidases are most commonly found for the retaining and inverting enzymes. Hydrolysis of a glycoside typically occurs with general acid and general base assistance from two amino acid side chains, normally glutamic or aspartic acids. In order to obtain more detailed information on the dynamic events origination from the interaction with enzyme active site, we carried out molecular dynamics simulations of beta-glycosidase in protonated state (Glu-H178) and deprotonated state (Glu178). The theoretical models generated from our molecular dynamics simulations complement and advance the structural information currently available, leading to a more detailed understanding of Beta-glycosidase structure and function. This article presents the important role of Asn307 in enzyme activity of beta-glucosidase

Keywords: Beta-glucosidase, GROMACS, molecular dynamics simulation, structural parameters

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

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We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Khachatur V. Nerkararyan, Sergey I. Bozhevolnyi

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We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. It is shown that under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free-space but much longer than the LSP lifetime. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being about 0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. The degree of entanglement measured by the concurrency takes the maximum value, while the distances between the QDEs and metal ball approximately are equal.

Keywords: metal nanoparticle, localized surface plasmon, quantum dipole emitter, relaxation dynamics

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Authors: S. K. Ghosh, C. Srivastava, P. K. Limaye, V. Kain

Abstract:

Electroplated hard chromium is widely known in coatings and surface finishing, automobile and aerospace industries because of its excellent hardness, wear resistance and corrosion properties. However, its precursor, Cr+6 is highly carcinogenic in nature and a consensus has been adopted internationally to eradicate this coating technology with an alternative one. The search for alternate coatings to electroplated hard chrome is continuing worldwide. Various alloys and nanocomposites like Co-W alloys, Ni-Graphene, Ni-diamond nanocomposites etc. have already shown promising results in this regard. Basically, in this study, electroless Ni-P alloys with excellent corrosion resistance was taken as the base matrix and incorporation of tungsten as third alloying element was considered to improve the hardness and wear resistance of the resultant alloy coating. The present work is focused on the preparation of Ni–W–P coatings by electrodeposition with different content of phosphorous and its effect on the electrochemical, mechanical and tribological performances. The results were also compared with Ni-W alloys. Composition analysis by EDS showed deposition of Ni-32.85 wt% W-3.84 wt% P (designated as Ni-W-LP) and Ni-18.55 wt% W-8.73 wt% P (designated as Ni-W-HP) alloy coatings from electrolytes containing of 0.006 and 0.01M sodium hypophosphite respectively. Inhibition of tungsten deposition in the presence of phosphorous was noted. SEM investigation showed cauliflower like growth along with few microcracks. The as-deposited Ni-W-P alloy coating was amorphous in nature as confirmed by XRD investigation and step-wise crystallization was noticed upon annealing at higher temperatures. For all the coatings, the nanohardness was found to increase after heat-treatment and typical nanonahardness values obtained for 400°C annealed samples were 18.65±0.20 GPa, 20.03±0.25 GPa, and 19.17±0.25 for alloy coatings Ni-W, Ni-W-LP and Ni-W-HP respectively. Therefore, the nanohardness data show very promising results. Wear and coefficient of friction data were recorded by applying a different normal load in reciprocating motion using a ball on plate geometry. Post experiment, the wear mechanism was established by detail investigation of wear-scar morphology. Potentiodynamic measurements showed coating with a high content of phosphorous was most corrosion resistant in 3.5wt% NaCl solution.

Keywords: corrosion, electrodeposition, nanohardness, Ni-W-P alloy coating

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