Search results for: hybrid LES-RANS simulations

Authors: Joanna Cabaj, Sylwia Baluta, Karol Malecha

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Catecholamines are vital neurotransmitters that mediate a variety of central nervous system functions, such as motor control, cognition, emotion, memory processing, and endocrine modulation. Dysfunctions in catecholamine neurotransmission are induced in some neurologic and neuropsychiatric diseases. Changeable neurotransmitters level in biological fluids can be a marker of several neurological disorders. Because of its significance in analytical techniques and diagnostics, sensitive and selective detection of neurotransmitters is increasingly attracting a lot of attention in different areas of bio-analysis or biomedical research. Recently, optical techniques for the detection of catecholamines have attracted interests due to their reasonable cost, convenient control, as well as maneuverability in biological environments. Nevertheless, with the observed need for a sensitive and selective catecholamines sensor, the development of a convenient method for this neurotransmitter is still at its basic level. The manipulation of nanostructured materials in conjunction with biological molecules has led to the development of a new class of hybrid-modified enzymatic sensors in which both enhancement of charge transport and biological activity preservation may be obtained. Immobilization of biomaterials on electrode surfaces is the crucial step in fabricating electrochemical as well as optical biosensors and bioelectronic devices. Continuing systematic investigation in manufacturing of enzyme–conducting sensitive systems, here is presented a convenient fluorescence as well as electrochemical sensing strategy for catecholamines detection.

Keywords: biosensors, catecholamines, fluorescence, enzymes

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Authors: Samar Alkindy

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Purpose: The BIM model has been used to support the planning of different construction projects in the industry by showing the different stages of the construction process. The model has been instrumental in identifying some of the common errors in the construction process through the spatial arrangement. The continuous use of the BIM model in the construction industry has resulted in various radical changes such as virtual prototyping. Construction virtual prototyping is a highly advanced technology that incorporates a BIM model with realistic graphical simulations, and facilitates the simulation of the project before a product is built in the factory. The paper presents virtual prototyping in the construction industry by examining its application, challenges and benefits to a construction project. Methodology approach: A case study was conducted for this study in four major construction projects, which incorporate virtual construction prototyping in several stages of the construction project. Furthermore, there was the administration of interviews with the project manager and engineer and the planning manager. Findings: Data collected from the methodological approach shows a positive response for virtual construction prototyping in construction, especially concerning communication and visualization. Furthermore, the use of virtual prototyping has increased collaboration and efficiency between construction experts handling a project. During the planning stage, virtual prototyping has increased accuracy, reduced planning time, and reduced the amount of rework during the implementation stage. Irrespective of virtual prototyping being a new concept in the construction industry, the findings outline that the approach will benefit the management of construction projects.

Keywords: construction operations, construction planning, process simulation, virtual prototyping

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Authors: Leonid Rybakovski

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Contemporary media offer a variety of themes for the diverse tastes of their audiences. The Digital games medium was mostly perceived as an instrument of entertainment. But being a part of global trends while constantly pushing the boundaries of storytelling in virtual reality and standing on the edge of technology also brings huge responsibility for game designers around the globe. A very recent emerging topic over the last years was an individual's mental state. In recent years there has been a shift in mental problems representations in commercial game releases such as Hell blade: Senua's Sacrifice and Sea of Solitude. The aim of this study is to research the approach of mental illness representation in media and digital games over the years and to suggest alternatives for putting characters who suffer from mental illness at the forefront of the storyline. This study traces dominant representations of characters with mental illness in digital games, reflecting the major change of the game industry toward inclusiveness. At the same time, the research embraces a hybrid approach to the academic study of digital games and includes the development of a game that follows a post-traumatic young girl, forcing the users to live her life through her eyes. The game prototype was developed as part of the Mdes Game Design and Development program and consisted of academic research and game development practices.

Keywords: framing analysis, mental condition, up keying, game mechanics

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Authors: N. Boshkova, K. Kamburova, N. Tabakova, N. Boshkov, Ts. Radeva

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Coatings based on polyaniline (PANI) can improve the resistance of steel against corrosion. In this work, the preparation of stable suspensions of colloidal PANI-SiO₂ particles, suitable for obtaining of composite anticorrosive coating on steel, is described. Electrokinetic data as a function of pH are presented, showing that the zeta potentials of the PANI-SiO₂ particles are governed primarily by the charged groups at the silica oxide surface. Electrosteric stabilization of the PANI-SiO₂ particles’ suspension against aggregation is realized at pH>5.5 (EB form of PANI) by adsorption of positively charged polyelectrolyte molecules onto negatively charged PANI-SiO₂ particles. The PANI-SiO₂ particles are incorporated by electrodeposition into the metal matrix of zinc in order to obtain composite (hybrid) coatings. The latter are aimed to ensure sacrificial protection of steel mainly in aggressive media leading to local corrosion damages. The surface morphology of the composite zinc coatings is investigated with SEM. The influence of PANI-SiO₂ particles on the cathodic and anodic processes occurring in the starting electrolyte for obtaining of the coatings is followed with cyclic voltammetry. The electrochemical and corrosion behavior is evaluated with potentiodynamic polarization curves and polarization resistance measurements. The beneficial effect of the stabilized PANI-SiO₂ particles for the increased protective ability of the composites is commented and discussed.

Keywords: corrosion, polyaniline-silica particles, zinc, protective ability

Procedia PDF Downloads 159

Authors: S. M. Ali, A. Salam Khan, A. U. Khan, M. Tariq, M. S. Hussain, B. A. Abbasi, I. Hussain, U. Farid

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Environment and surrounding plays a pivotal rule in structuring life-style of the consumers. Living standards intern effect the energy consumption of the consumers. In smart grid paradigm, climate drifts, weather parameter and green environmental directly relates to the energy profiles of the various consumers, such as residential, commercial and industrial. Considering above factors helps policy in shaping utility load curves and optimal management of demand and supply. Thus, there is a pressing need to develop correlation models of load and weather parameters and critical analysis of the factors effecting energy profiles of smart grid consumers. In this paper, we elaborated various environment and weather parameter factors effecting demand of consumers. Moreover, we developed correlation models, such as Pearson, Spearman, and Kendall, an inter-relation between dependent (load) parameter and independent (weather) parameters. Furthermore, we validated our discussion with real-time data of Texas State. The numerical simulations proved the effective relation of climatic drifts with energy consumption of smart grid consumers.

Keywords: climatic drifts, correlation analysis, energy consumption, smart grid, weather parameter

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Authors: Yousef Almutairi, Yajue Wu

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Various large-scale trends have characterized the current century thus far, including increasing shifts towards urbanization and greater movement. It is predicted that there will be 9.3 billion people on Earth in 2050 and that over two-thirds of this population will be city dwellers. Moreover, in larger cities worldwide, mass transportation systems, including underground systems, have grown to account for the majority of travel in those settings. Underground networks are vulnerable to fires, however, endangering travellers’ safety, with various examples of fire outbreaks in this setting. This study aims to increase knowledge of the impacts of extreme climatic conditions on fires, including the role of the high ambient temperatures experienced in Middle Eastern countries and specifically in Saudi Arabia. This is an element that is not always included when assessments of fire safety are made (considering visibility, temperatures, and flows of smoke). This paper focuses on a tunnel within Riyadh’s underground system as a case study and includes simulations based on computational fluid dynamics using ANSYS Fluent, which investigates the impact of various ventilation systems while identifying smoke density, speed, pressure and temperatures within this tunnel.

Keywords: fire, subway tunnel, CFD, mechanical ventilation, smoke, temperature, harsh weather

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Authors: Wided Zerguine, Farid Habelhames

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The performance of photovoltaic devices with a light absorber consisting of a single-type conjugated polymer is poor, due to a low photo-generation yield of charge carriers, strong radiative recombination’s and low mobility of charge carriers. Recently, it has been shown that ultra-fast photoinduced charge transfer can also occur between a conjugated polymer and a metal oxide semiconductor such as SnO2, TiO2, ZnO, Nb2O5, etc. This has led to the fabrication of photovoltaic devices based on composites of oxide semiconductor nanoparticles embedded in a conjugated polymer matrix. In this work, Poly [2-methoxy-5-(20-ethylhexyloxy)-p-phenylenevinylene] (MEH-PPV), (6,6)-phenyl-C61-butyric acid methyl ester (PCBM) and titanium dioxide (TiO2) nanoparticles (n-type) were dissolved, mixed and deposited by physical methods (spin-coating) on indium tin-oxide (ITO) substrate. The incorporation of the titanium dioxide nanoparticles changed the morphology and increased the roughness of polymers film (MEH-PPV/PCBM), and the photocurrent density of the composite (MEH-PPV/PCBM +n-TiO2) was higher than that of single MEHPPV/ PCBM film. The study showed that the presence of n-TiO2 particles in the polymeric film improves the photoelectrochemical properties of MEH-PPV/PCBM composite.

Keywords: photocurrent density, organic nanostructures, hybrid coating, conducting polymer, titanium dioxide

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Authors: H. G. Noh, H. G. Park, B. S. Kang, J. Kim

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Electromagnetic forming process (EMF) is one of high-velocity forming processes using Lorentz force. Advantages of EMF are summarized as improvement of formability, reduction in wrinkling, non-contact forming. In this study, numerical simulations were conducted to determine the practical parameters for EMF process. A 2-D axis-symmetric electromagnetic model was considered based on the spiral type forming coil. In the numerical simulation, RLC circuit coupled with spiral coil was made to consider the design parameters such as system input current and electromagnetic force. In order to deform the sheet in the patter shape die, two types of spiral shape coil were considered to deform the pattern shape sheet. One is a spiral coil that has 6turns with dead zone at centre point. Another is a normal spiral coil without dead zone that has 8 turns. In the electric analysis, input current and magnetic force were compared and then plastic deformation was treated in the mechanical analysis for two coil cases. Deformation behaviour of dead zone coil case has good agreement with pattern shape die. As a result, deformation behaviour could be controlled by giving dead zone at centre of the coil in spiral shape coil case.

Keywords: electromagnetic forming, spiral coil, Lorentz force, manufacturing

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Authors: ChunLoon Cha, HoYeon Lee, SangSoon Hwang

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Mild combustion is characterized with its distinguished features, such as suppressed pollutant emission, homogeneous temperature distribution, reduced noise and thermal stress. However, most studies for MILD combustion have been focused on gas phase fuel. Therefore further study on MILD combustion using liquid fuel is needed for the application to liquid fueled gas turbine especially. In this work, we will focus on numerical simulation of the effects of diluent gas velocity on the formation of liquid fuel MILD combustion used in gas turbine area. A series of numerical simulations using Ansys fluent 18.2 have been carried out in order to investigate the detail effect of the flow field in the furnace on the formation of MILD combustion. The operating conditions were fixed at relatively lower heat intensity of 1.28 MW/m³ atm and various global equivalence ratios were changed. The results show that the local high temperature region was decreased and the flame temperature was uniformly distributed due to high velocity of diluted burnt gas. The increasing of diluted burnt gas velocity can be controlled by open ratio of adapter size. It was found that the maximum temperature became lower than 1800K and the average temperature was lower than 1500K that thermal NO formation was suppressed.

Keywords: MILD combustion, spray combustion, liquid fuel, diluent gas velocity, low NOx emission

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Authors: Nidhi Chouhan

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Burgeoning demand of ‘Secularism’ has shaken the pillars of cultural studies in the contemporary literature. The perplexity of the culturally estranged term ‘secular’ gives rise to temporal ideologies across the world. Hence, it is high time to scan this concept in the context of Indian lifestyle which is a blend of assimilated cultures woven in multiple religious fabrics. The infliction of such secular taste is depicted in literary productions like ‘Satanic Verses’ and ‘An Area of Darkness’. The paper conceptually makes a cross-cultural analysis of anti-religious Indian literary texts, assessing its revitalization in current times. Further, this paper studies the increasing popularity of secular sensibility in the contemporary times. The mushrooming elements of secularism such as abstraction, spirituality, liberation, individualism give rise to a seemingly newer idea i.e. ‘Plurality’ making the literature highly hybrid. This approach has been used to study Indian modernity reflected in its literature. Seminal works of stalwarts are used to understand the consequence of this cultural synthesis. Conclusively, this theoretical research inspects the efficiency of secular culture, intertwined with internal coherence and throws light on the plurality of texts in Indian literature.

Keywords: culture, indian, literature, plurality, secular, secularism

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Authors: Alcardo Alex Barakabitze, Tan Xiaoheng

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Orthogonal Frequency Division Multiplexing (OFDM) is a special case of Multi-Carrier Modulation (MCM) technique which transmits a stream of data over a number of lower data rate subcarriers. OFDM splits the total transmission bandwidth into a number of orthogonal and non-overlapping subcarriers and transmit the collection of bits called symbols in parallel using these subcarriers. This paper explores the Peak to Average Power Reduction (PAPR) using the Partial Transmit Sequence technique. We provide the distribution analysis and the basics of OFDM signals and then show how the PAPR increases as the number of subcarriers increases. We provide the performance analysis of CCDF and PAPR expressed in decibels through MATLAB simulations. The simulation results show that, in PTS technique, the performance of PAPR reduction in OFDM systems improves significantly as the number of sub-blocks increases. However, by keeping the same number of sub-blocks variation, oversampling factor and the number of OFDM blocks’ iteration for generating the CCDF, the OFDM systems with 128 subcarriers have an improved performance in PAPR reduction compared to OFDM systems with 256, 512 or >512 subcarriers.

Keywords: OFDM, peak to average power reduction (PAPR), bit error rate (BER), subcarriers, wireless communications

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Authors: S. Kida

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We consider the flow of an incompressible viscous fluid in a precessing sphere whose spin and precession axes are orthogonal to each other. The flow is characterized by two non-dimensional parameters, the Reynolds number Re and the Poincare number Po. For which values of (Re, Po) will the flow approach a steady state from an arbitrary initial condition? To answer it we are searching the instability boundary of the steady states in the whole (Re, Po) plane. Here, we focus the rapidly rotating and weakly precessing limit, i.e., Re >> 1 and Po << 1. The steady flow was obtained by the asymptotic expansion for small ε=Po Re¹/² << 1. The flow exhibits nearly a solid-body rotation in the whole sphere except for a thin boundary layer which develops over the sphere surface. The thickness of this boundary layer is of O(δ), where δ=Re⁻¹/², except where two circular critical bands of thickness of O(δ⁴/⁵) and of width of O(δ²/⁵) which are located away from the spin axis by about 60°. We perform the linear stability analysis of the steady flow. We assume that the disturbances are localized in the critical bands and make an expansion analysis in terms of ε to derive the eigenvalue problem for the growth rate of the disturbance, which is solved numerically. As the solution, we obtain an asymptote of the stability boundary as Po=28.36Re⁻⁰.⁸. This agrees excellently with the corresponding laboratory experiments and numerical simulations. One of the most popular instability mechanisms so far is the parametric instability, which turns out, however, not to give the correct stability boundary. The present instability is different from the parametric instability.

Keywords: boundary layer, critical band, instability, precessing sphere

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Authors: Makito Sakai, Takahiro Kiwata, Takumi Awa, Hiroshi Teramoto, Takaaki Kono, Kuniaki Toyoda

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Using experimental and numerical results, this paper describes the effects of tabs on the flow characteristics of a plane jet at comparatively low Reynolds numbers while focusing on the velocity field and the vortical structure. The flow visualization and velocity measurements were respectively carried out using laser Doppler velocimetry (LDV) and particle image velocimetry (PIV). In addition, three-dimensional (3D) plane jet numerical simulations were performed using ANSYS Fluent, a commercially available computational fluid dynamics (CFD) software application. We found that the spreads of jets perturbed by large delta tabs and round tabs were larger than those produced by the other tabs tested. Additionally, it was determined that a plane jet with square tabs had the smallest jet spread downstream, and the jet’s centerline velocity was larger than those of jets perturbed by the other tabs tested. It was also observed that the spanwise vortical structure of a plane jet with tabs disappeared completely. Good agreement was found between the experimental and numerical simulation velocity profiles in the area near the nozzle exit when the laminar flow model was used. However, we also found that large eddy simulation (LES) is better at predicting the developing flow field of a plane jet than the laminar and the standard k-ε turbulent models.

Keywords: plane jet, flow control, tab, flow measurement, numerical simulation

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Authors: Gautam, Arjun, V. R. Sharma

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In the civil construction steel and concrete plays a different role but the same purposes dealing with the design of structures that support or resist loads. Concrete has been used in construction since long time from now. Being brittle and weak in tension, concrete is always reinforced with steel bars for the purposes in beams and columns etc. The paper deals with idea of special designed 3D materials which we named as “BUM629” to be placed/anchored in the structural member and mixed with concrete later on, so as to resist the developments of cracks due to shear failure , buckling,tension and compressive load in concrete. It had cutting edge technology through Draft, Analysis and Design the “BUM629”. The results show that “BUM629” has the great results in Mechanical application. Its material properties are design according to the need of structure; we apply the material such as Mild Steel and Magnesium Alloy. “BUM629” are divided into two parts one is applied at the middle section of concrete member where bending movements are maximum and the second part is laying parallel to vertical bars near clear cover, so we design this material and apply in Reinforcement of Civil Structures. “BUM629” is analysis and design for use in the mega structures like skyscrapers, dams and bridges.

Keywords: BUM629, magnesium alloy, cutting edge technology, mechanical application, draft, analysis and design, mega structures

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Authors: Kwang Chun, John Kemeny

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Light detection and ranging (LiDAR) has been a prevalent remote-sensing technology applied in the geological fields due to its high precision and ease of use. One of the major applications is to use the detailed geometrical information of underground structures as a basis for the generation of a three-dimensional numerical model that can be used in a geotechnical stability analysis such as FEM or DEM. To date, however, straightforward techniques in reconstructing the numerical model from the scanned data of the underground structures have not been well established or tested. In this paper, we propose a comprehensive approach integrating all the various processes, from LiDAR scanning to finite element numerical analysis. The study focuses on converting LiDAR 3D point clouds of geologic structures containing complex surface geometries into a finite element model. This methodology has been applied to Kartchner Caverns in Arizona, where detailed underground and surface point clouds can be used for the analysis of underground stability. Numerical simulations were performed using the finite element code Abaqus and presented by 3D computing visualization solution, ParaView. The results are useful in studying the stability of all types of underground excavations including underground mining and tunneling.

Keywords: finite element analysis, LiDAR, remote-sensing, scientific visualization, underground stability

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Authors: Giselle Maggie Fer Castañeda, Diego Iván González

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The objective of this work was to study the autoshaped choice behavior in the Donahoe, Burgos and Palmer (DBP) neural network model and analyze it under the matching law. Autoshaped choice can be viewed as a form of economic behavior defined as the preference between alternatives according to their relative outcomes. The Donahoe, Burgos and Palmer (DBP) model is a connectionist proposal that unifies operant and Pavlovian conditioning. This model has been used for more than three decades as a neurobehavioral explanation of conditioning phenomena, as well as a generator of predictions suitable for experimental testing with non-human animals and humans. The study consisted of different simulations in which, in each one, a ratio of reinforcement was established for two alternatives, and the responses (i.e., activations) in each of them were measured. Choice studies with animals have demonstrated that the data generally conform closely to the generalized matching law equation, which states that the response ratio equals proportionally to the reinforcement ratio; therefore, it was expected to find similar results with the neural networks of the Donahoe, Burgos and Palmer (DBP) model since these networks have simulated and predicted various conditioning phenomena. The results were analyzed by the generalized matching law equation, and it was observed that under some contingencies, the data from the networks adjusted approximately to what was established by the equation. Implications and limitations are discussed.

Keywords: matching law, neural networks, computational models, behavioral sciences

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Authors: Jawid Ahmad Baktash, Tadashi Shiroma, Tomokazu Nagata, Yuji Taniguchi, Morikazu Nakamura

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The goal of this paper is to explore the use of formal methods for Dynamic Routing, The purpose of network communication with dynamic routing is sending a massage from one node to others by using pacific protocols. In dynamic routing connections are possible based on protocols of Distance vector (Routing Information Protocol, Border Gateway protocol), Link State (Open Shortest Path First, Intermediate system Intermediate System), Hybrid (Enhanced Interior Gateway Routing Protocol). The responsibility for proper verification becomes crucial with Dynamic Routing. Formal methods can play an essential role in the Routing, development of Networks and testing of distributed systems. Event-B is a formal technique consists of describing rigorously the problem; introduce solutions or details in the refinement steps to obtain more concrete specification, and verifying that proposed solutions are correct. The system is modeled in terms of an abstract state space using variables with set theoretic types and the events that modify state variables. Event-B is a variant of B, was designed for developing distributed systems. In Event-B, the events consist of guarded actions occurring spontaneously rather than being invoked. The invariant state properties must be satisfied by the variables and maintained by the activation of the events.

Keywords: dynamic rout RIP, formal method, event-B, pro-B

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Authors: Amr Ali Bayoumi, Ola Ali Bayoumi

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The aim of this research is enhancing one of the main aspects (Social Aspect) for developing an eco-lodge in Siwa oasis in Egyptian Western Desert. According to credible weightings built in this research through formal and informal questionnaires, the researcher detected one of the highest credible aspects, 'Social Aspect': through which it carries the maximum priorities among the total environmental and economic categories. From here, the researcher suggested the usage of ethnographic design approach and Space Syntax as observational and computational methods for developing future Eco-lodge in Siwa Oasis. These methods are used to study social spaces of Babenshal eco-lodge as a case study. This hybrid method is considered as a beginning of building Social Assessment Tool (SAT) for ecological tourism buildings located in Siwa as a case of Egyptian Western desert community. Towards livable social spaces, the proposed SAT was planned to be the optimum measurable weightings for social aspect's priorities of future Siwan eco-lodge(s). Finally, recommendations are proposed for enhancing SAT to be more correlated with sensitive desert biome (Siwa Oasis) to be adapted with the continuous social and environmental changes of the oasis.

Keywords: ecolodge, social aspect, space syntax, Siwa Oasis

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Authors: Ghodhbani Salah, Jemili Farah

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With the growth of cyber attacks, information safety has become an important issue all over the world. Many firms rely on security technologies such as intrusion detection systems (IDSs) to manage information technology security risks. IDSs are considered to be the last line of defense to secure a network and play a very important role in detecting large number of attacks. However the main problem with today’s most popular commercial IDSs is generating high volume of alerts and huge number of false positives. This drawback has become the main motivation for many research papers in IDS area. Hence, in this paper we present a data mining technique to assist network administrators to analyze and reduce false positive alarms that are produced by an IDS and increase detection accuracy. Our data mining technique is unsupervised clustering method based on hybrid ANT algorithm. This algorithm discovers clusters of intruders’ behavior without prior knowledge of a possible number of classes, then we apply K-means algorithm to improve the convergence of the ANT clustering. Experimental results on real dataset show that our proposed approach is efficient with high detection rate and low false alarm rate.

Keywords: intrusion detection system, alarm filtering, ANT class, ant clustering, intruders’ behaviors, false alarms

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Authors: Simon Ingelsten, Anton Lundberg, Vijay Shankar, Lars-Olof Landström, Örjan Johansson

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The flow in a low consistency disc refiner is simulated with the aim of identifying flow structures possibly being of importance for a future study to optimise the energy efficiency in refining processes. A simplified flow geometry is used, where a single groove of a refiner disc is modelled. Two different fibre models are used to simulate turbulent fibre suspension flow in the groove. The first model is a Bingham viscoplastic fluid model where the fibre suspension is treated as a non-Newtonian fluid with a yield stress. The second model is a new model proposed in a recent study where the suspended fibres effect on flow is accounted for through a modelled orientation distribution function (ODF). Both models yielded similar results with small differences. Certain flow characteristics that were expected and that was found in the literature were identified. Some of these flow characteristics may be of importance in a future process to optimise the refiner geometry to increase the energy efficiency. Further study and a more detailed flow model is; however, needed in order for the simulations to yield results valid for quantitative use in such an optimisation study. An outline of the next steps in such a study is proposed.

Keywords: disc refiner, fibre flow, sustainability, turbulence modelling

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Authors: Yasser Gaber, Mohamed Ismail, Serena Bisagni, Mohamad Takwa, Rajni Hatti-Kaul

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Enzymes are safe and selective catalysts. They skillfully catalyze chemical reactions; however, the native form is not usually suitable for industrial applications. Enzymes are therefore engineered by several techniques to meet the required catalytic task. Clopidogrel is recorded among the five best selling pharmaceutical in 2010 under the brand name Plavix. The commonly used route for production of the drug on an industrial scale is the synthesis of the racemic mixture followed by diastereomeric resolution to obtain the pure S isomer. The process consumes a lot of solvents and chemicals. We have evaluated a biocatalytic cleaner approach for asymmetric hydrolysis of racemic clopidogrel. Initial screening of a selected number of hydrolases showed only one enzyme EST to exhibit activity and selectivity towards the desired stereoisomer. As the crude EST is a mixture of several isoenzymes, a homology model of EST-1 was used in molecular dynamic simulations to study the interaction of the enzyme with R and S isomers of clopidogrel. Analysis of the geometric hindrances of the tetrahedral intermediates revealed a potential site for mutagenesis in order to improve the activity and the selectivity. Single point mutation showed dramatic increase in activity and inversion of the enantioselectivity (400 fold change in E value).

Keywords: biocatalysis, biotechnology, enzyme, protein engineering, molecular modeling

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Authors: Yaxin Tang, Mingao Hou, Qian He, Guangfu Luo

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Bimetallic nanoparticles serve as a promising class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their actual structures under operating conditions and the optimal design principles remains largely elusive. In this study, we unveil a prevalent surface segregation phenomenon in nearly 100 platinum-group-element-based bimetallic nanoparticles through first principles-based molecular dynamics simulations. Our findings highlight that two components in a nanoparticle with relatively lower surface energy tend to segregate to the surface. Motivated by this discovery, we propose a deliberate exploitation of surface segregation in designing bimetallic nanoparticle catalysts, aiming for heightened stability and reduced consumption of precious metals. To validate this strategy, we further investigate 36 platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis. Through a systematic examination of catalytic sites on nanoparticles, we identify several systems as top candidates with Pt-enriched surfaces, remarkable thermal stability, and superior catalytic activity for propane dehydrogenation. The insights gained garnered from this study are anticipated to provide a valuable framework for the optimal design of other bimetallic nanoparticles.

Keywords: bimetallic nanoparticles, platinum-group element, catalysis, surface segregation, first-principles calculations

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Authors: B.L. España-Sánchez, E. Luna-Hernández, R.A. Mauricio-Sánchez, M.E. Cruz-Soto, F. Padilla-Vaca, R. Muñoz, L. Granados-López, L.R. Ovalle-Flores, J.L. Menchaca-Arredondo, G. Luna-Bárcenas

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Treatment of burn injured has been considered an important clinical problem due to the fluid control and the presence of microorganisms during the healing process. Conventional treatment includes antiseptic techniques, topical medication and surgical removal of damaged skin, to avoid bacterial growth. In order to accelerate this process, different alternatives for tissue regeneration have been explored, including artificial skin, polymers, hydrogels and hybrid materials. Some requirements consider a nonreactive organic polymer with high biocompatibility and skin adherence, avoiding bacterial infections. Chitin-derivative biopolymer such as chitosan (CS) has been used in skin regeneration following third-degree burns. The biological interest of CS is associated with the improvement of tissue cell stimulation, biocompatibility and antibacterial properties. In particular, antimicrobial properties of CS can be significantly increased when is blended with nanostructured materials. Silver-based nanocomposites have gained attention in medicine due to their high antibacterial properties against pathogens, related to their high surface area/volume ratio at nanomolar concentrations. Silver nanocomposites can be blended or synthesized with chitin-derivative biopolymers in order to obtain a biodegradable/antimicrobial hybrid with improved physic-mechanical properties. In this study, nanocomposites based on chitosan/silver nanoparticles (CS/nAg) were synthesized by the in situ chemical reduction method, improving their antibacterial properties against pathogenic bacteria and enhancing the healing process in thermal burn injuries produced in an animal model. CS/nAg was prepared in solution by the chemical reduction method, using AgNO₃ as precursor. CS was dissolved in acetic acid and mixed with different molar concentrations of AgNO₃: 0.01, 0.025, 0.05 and 0.1 M. Solutions were stirred at 95°C during 20 hours, in order to promote the nAg formation. CS/nAg solutions were placed in Petri dishes and dried, to obtain films. Structural analyses confirm the synthesis of silver nanoparticles (nAg) by means of UV-Vis and TEM, with an average size of 7.5 nm and spherical morphology. FTIR analyses showed the complex formation by the interaction of hydroxyl and amine groups with metallic nanoparticles, and surface chemical analysis (XPS) shows low concentration of Ag⁰/Ag⁺ species. Topography surface analyses by means of AFM shown that hydrated CS form a mesh with an average diameter of 10 µm. Antibacterial activity against S. aureus and P. aeruginosa was improved in all evaluated conditions, such as nAg loading and interaction time. CS/nAg nanocomposites films did not show Ag⁰/Ag⁺ release in saline buffer and rat serum after exposition during 7 days. Healing process was significantly enhanced by the presence of CS/nAg nanocomposites, inducing the production of myofibloblasts, collagen remodelation, blood vessels neoformation and epidermis regeneration after 7 days of injury treatment, by means of histological and immunohistochemistry assays. The present work suggests that hydrated CS/nAg nanocomposites can be formed a mesh, improving the bacterial penetration and the contact with embedded nAg, producing complete growth inhibition after 1.5 hours. Furthermore, CS/nAg nanocomposites improve the cell tissue regeneration in thermal burn injuries induced in rats. Synthesis of antibacterial, non-toxic, and biocompatible nanocomposites can be an important issue in tissue engineering and health care applications.

Keywords: antibacterial, chitosan, healing process, nanocomposites, silver

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Authors: Leila Momenzadeh, Alexander V. Evteev, Elena V. Levchenko, Tanvir Ahmed, Irina Belova, Graeme Murch

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In this work, the phonon thermal conductivity of f.c.c. Al is investigated in detail in the temperature range 100 – 900 K within the framework of equilibrium molecular dynamics simulations making use of the Green-Kubo formalism and one of the most reliable embedded-atom method potentials. It is found that the heat current auto-correlation function of the f.c.c. Al model demonstrates a two-stage temporal decay similar to the previously observed for f.c.c Cu model. After the first stage of decay, the heat current auto-correlation function of the f.c.c. Al model demonstrates a peak in the temperature range 100-800 K. The intensity of the peak decreases as the temperature increases. At 900 K, it transforms to a shoulder. To describe the observed two-stage decay of the heat current auto-correlation function of the f.c.c. Al model, we employ decomposition model recently developed for phonon-mediated thermal transport in a monoatomic lattice. We found that the electronic contribution to the total thermal conductivity of f.c.c. Al dominates over the whole studied temperature range. However, the phonon contribution to the total thermal conductivity of f.c.c. Al increases as temperature decreases. It is about 1.05% at 900 K and about 12.5% at 100 K.

Keywords: aluminum, gGreen-Kubo formalism, molecular dynamics, phonon thermal conductivity

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Authors: Wiem Zemzem, Moncef Tagina

Abstract:

In this work, we are addressing the problem of an autonomous mobile robot navigating in a large, unknown and dynamic environment using reinforcement learning abilities. This problem is principally related to the exploration/exploitation dilemma, especially the need to find a solution letting the robot detect the environmental change and also learn in order to adapt to the new environmental form without ignoring knowledge already acquired. Firstly, a new action selection strategy, called ε-greedy-MPA (the ε-greedy policy favoring the most promising actions) is proposed. Unlike existing exploration/exploitation policies (EEPs) such as ε-greedy and Boltzmann, the new EEP doesn’t only rely on the information of the actual state but also uses those of the eventual next states. Secondly, as the environment is large, an exploration favoring least recently visited states is added to the proposed EEP in order to accelerate learning. Finally, various simulations with ball-catching problem have been conducted to evaluate the ε-greedy-MPA policy. The results of simulated experiments show that combining this policy with the Qlearning method is more effective and efficient compared with the ε-greedy policy in stationary environments and the utility-based reinforcement learning approach in non stationary environments.

Keywords: autonomous mobile robot, exploration/ exploitation policy, large, dynamic environment, reinforcement learning

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Authors: Leonardo A. Ambrosio, Carlos. H. Silva Santos, Ivan E. L. Rodrigues, Ayumi K. de Campos, Leandro A. Machado

Abstract:

In this work, we propose an algorithm developed under Python language for the modeling of ordinary scalar Bessel beams and their discrete superpositions and subsequent calculation of optical forces exerted over dielectric spherical particles. The mathematical formalism, based on the generalized Lorenz-Mie theory, is implemented in Python for its large number of free mathematical (as SciPy and NumPy), data visualization (Matplotlib and PyJamas) and multiprocessing libraries. We also propose an approach, provided by a synchronized Software as Service (SaaS) in cloud computing, to develop a user interface embedded on a mobile application, thus providing users with the necessary means to easily introduce desired unknowns and parameters and see the graphical outcomes of the simulations right at their mobile devices. Initially proposed as a free Android-based application, such an App enables data post-processing in cloud-based architectures and visualization of results, figures and numerical tables.

Keywords: Bessel Beams and Frozen Waves, Generalized Lorenz-Mie Theory, Numerical Methods, optical forces

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Authors: Victoria Siriaki Jorry, I. S. Mbalawata, Hayong Shin

Abstract:

The main objective in a change detection problem is to develop algorithms for efficient detection of gradual and/or abrupt changes in the parameter distribution of a process or time series data. In this paper, we present a modified cumulative (MCUSUM) algorithm to detect the start and end of a time-varying linear drift in mean value of a time series data based on likelihood ratio test procedure. The design, implementation and performance of the proposed algorithm for a linear drift detection is evaluated and compared to the existing CUSUM algorithm using different performance measures. An approach to accurately approximate the threshold of the MCUSUM is also provided. Performance of the MCUSUM for gradual change-point detection is compared to that of standard cumulative sum (CUSUM) control chart designed for abrupt shift detection using Monte Carlo Simulations. In terms of the expected time for detection, the MCUSUM procedure is found to have a better performance than a standard CUSUM chart for detection of the gradual change in mean. The algorithm is then applied and tested to a randomly generated time series data with a gradual linear trend in mean to demonstrate its usefulness.

Keywords: average run length, CUSUM control chart, gradual change detection, likelihood ratio test

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Authors: R. Tlili Yaakoubi, H.Nakouri, O. Blanpain, S. Lallahem

Abstract:

The current tools for real time management of sewer systems are based on two software tools: the software of weather forecast and the software of hydraulic simulation. The use of the first ones is an important cause of imprecision and uncertainty, the use of the second requires temporal important steps of decision because of their need in times of calculation. This way of proceeding fact that the obtained results are generally different from those waited. The major idea of this project is to change the basic paradigm by approaching the problem by the "automatic" face rather than by that "hydrology". The objective is to make possible the realization of a large number of simulations at very short times (a few seconds) allowing to take place weather forecasts by using directly the real time meditative pluviometric data. The aim is to reach a system where the decision-making is realized from reliable data and where the correction of the error is permanent. A first model of control laws was realized and tested with different return-period rainfalls. The gains obtained in rejecting volume vary from 19 to 100 %. The development of a new algorithm was then used to optimize calculation time and thus to overcome the subsequent combinatorial problem in our first approach. Finally, this new algorithm was tested with 16- year-rainfall series. The obtained gains are 40 % of total volume rejected to the natural environment and of 65 % in the number of discharges.

Keywords: automation, optimization, paradigm, RTC

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Authors: Reinhold Kosfeld, Andreas Gohs

Abstract:

In the reduction of CO₂ emissions, the transition to environmentally friendly transport modes has a high significance. In Germany, the climate protection programme 2030 includes various measures for promoting electromobility. Although electric cars at present hold a market share of just over one percent, its stock more than doubled in the past two years. Special measures like tax incentives and a buyer’s premium have been put in place to promote the shift towards electric cars and boost their diffusion. Knowledge of the future expansion of electric cars is required for planning purposes and adaptation measures. With a view of these objectives, we particularly investigate the effect of spatial spillovers on forecasting performance. For this purpose, time series econometrics and panel econometric models are designed for pure electric cars and hybrid cars for Germany. Regional forecasting models with spatial interactions are consistently estimated by using spatial econometric techniques. Regional data on the stocks of electric cars and their determinants at the district level (NUTS 3 regions) are available from the Federal Motor Transport Authority (Kraftfahrt-Bundesamt) for the period 2017 - 2019. A comparative examination of aggregated regional and national predictions provides quantitative information on accuracy gains by allowing for spatial spillovers in forecasting electric mobility.

Keywords: electric mobility, forecasting market diffusion, regional panel data model, spatial interaction

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Authors: Sirus Mohammadi, Rohala Moghimi

Abstract:

The main advantages of microgrids are high energy efficiency through the application of Combined Heat and Power (CHP), high quality and reliability of the delivered electric energy and environmental and economic advantages. This study presents an energy management system (EMS) to optimize the operation of the microgrid (MG). In this paper an Adaptive Modified Firefly Algorithm (AMFA) is presented for optimal operation of a typical MG with renewable energy sources (RESs) accompanied by a back-up Micro-Turbine/Fuel Cell/Battery hybrid power source to level the power mismatch or to store the energy surplus when it’s needed. The problem is formulated as a nonlinear constraint problem to minimize the total operating cost. The management of Energy storage system (ESS), economic load dispatch and operation optimization of distributed generation (DG) are simplified into a single-object optimization problem in the EMS. The proposed algorithm is tested on a typical grid-connected MG including WT/PV/Micro Turbine/Fuel Cell and Energy Storage Devices (ESDs) then its superior performance is compared with those from other evolutionary algorithms such as Genetic Algorithm (GA), Particle Swarm Optimization (PSO), Fuzzy Self Adaptive PSO (FSAPSO), Chaotic Particle PSO (CPSO), Adaptive Modified PSO (AMPSO), and Firefly Algorithm (FA).

Keywords: microgrid, operation management, optimization, firefly algorithm (AMFA)

Procedia PDF Downloads 329