Search results for: molecular dynamics simulation.

Authors: M. Zake, I. Barmina, R. Valdmanis, A. Kolmickovs

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Experimental investigations of the DC electric field effect on thermal decomposition of biomass, formation of the axial flow of volatiles (CO, H2, CxHy), mixing of volatiles with swirling airflow at low swirl intensity (S ≈ 0.2-0.35), their ignition and on formation of combustion dynamics are carried out with the aim to understand the mechanism of electric field influence on biomass gasification, combustion of volatiles and heat energy production. The DC electric field effect on combustion dynamics was studied by varying the positive bias voltage of the central electrode from 0.6 kV to 3 kV, whereas the ion current was limited to 2 mA. The results of experimental investigations confirm the field-enhanced biomass gasification with enhanced release of volatiles and the development of endothermic processes at the primary stage of thermochemical conversion of biomass determining the field-enhanced heat energy consumption with the correlating decrease of the flame temperature and heat energy production at this stage of flame formation. Further, the field-enhanced radial expansion of the flame reaction zone correlates with a more complete combustion of volatiles increasing the combustion efficiency by 3 % and decreasing the mass fraction of CO, H2 and CxHy in the products, whereas by 10 % increases the average volume fraction of CO2 and the heat energy production downstream the combustor increases by 5-10 %

Keywords: biomass, combustion, electrodynamic control, gasification

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Authors: Shiyun Liu

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Radiant heating systems work fundamentally differently from air systems by taking advantage of both radiant and convective heat transfer to remove space heating load. There are rare studies on differences of heating systems between all-air system and radiant floor system. This paper uses the method of simulation based on state-space to calculate the indoor temperature and wall temperature of each system and shows how the dynamic heat transfer in rooms conditioned by a radiant system is different from an air system. Then this paper analyses the changes of indoor temperature of these two systems, finding out the differences between all-air heating system and radiant floor heating system to help the designer choose a more suitable heating system.

Keywords: radiant floor, all-air system, thermal comfort, simulation, heating system

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Authors: Samia Rabet, Rachida Chemini, Gerhard Schäfer, Farid Aiouache

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The textile industry generates large quantities of wastewater, which poses significant environmental problems due to its complex composition and high levels of pollutants loaded principally with heavy metals, large amounts of COD, and dye. Separation treatment methods are often known for their effectiveness in removing contaminants whereas membrane separation techniques are a promising process for the treatment of textile effluent due to their versatility, efficiency, and low energy requirements. This study focuses on the modeling and simulation of membrane separation technologies with a cross-flow filtration process for textile effluent treatment. It aims to explore the application of mathematical models and computational simulations using ASPEN Plus Software in the prediction of a complex and real effluent separation. The results demonstrate the effectiveness of modeling and simulation techniques in predicting pollutant removal efficiencies with a global deviation percentage of 1.83% between experimental and simulated results; membrane fouling behavior, and overall process performance (hydraulic resistance, membrane porosity) were also estimated and indicating that the membrane losses 10% of its efficiency after 40 min of working.

Keywords: membrane separation, ultrafiltration, textile effluent, modeling, simulation

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Authors: Shankaran Sitarama

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Teamwork is an extremely effective pedagogical tool in engineering education. New Product Development (NPD) has been an effective strategy of companies to streamline and bring innovative products and solutions to customers. Thus, Engineering curriculum in many schools, some collaboratively with business schools, have brought NPD into the curriculum at the graduate level. Teamwork is invariably used during instruction, where students work in teams to come up with new products and solutions. There is a significant emphasis of grade on the semester long teamwork for it to be taken seriously by students. As the students work in teams and go through this process to develop the new product prototypes, their effectiveness and learning to a great extent depends on how they function as a team and go through the creative process, come together, and work towards the common goal. A core attribute of a successful NPD team is their creativity and innovation. The team needs to be creative as a group, generating a breadth of ideas and innovative solutions that solve or address the problem they are targeting and meet the user’s needs. They also need to be very efficient in their teamwork as they work through the various stages of the development of these ideas resulting in a POC (proof-of-concept) implementation or a prototype of the product. The simultaneous requirement of teams to be creative and at the same time also converge and work together imposes different types of tensions in their team interactions. These ideational tensions / conflicts and sometimes relational tensions / conflicts are inevitable. Effective teams will have to deal with the Team dynamics and manage it to be resilient enough and yet be creative. This research paper provides a computational analysis of the teams’ communication that is reflective of the team dynamics, and through a superimposition of latent semantic analysis with social network analysis, provides a computational methodology of arriving at patterns of visual interaction. These team interaction patterns have clear correlations to the team dynamics and provide insights into the functioning and thus the effectiveness of the teams. 23 student NPD teams over 2 years of a course on Managing NPD that has a blend of engineering and business school students is considered, and the results are presented. It is also correlated with the teams’ detailed and tailored individual and group feedback and self-reflection and evaluation questionnaire.

Keywords: team dynamics, social network analysis, team interaction patterns, new product development teamwork, NPD teams

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Authors: Mengke Zhan, Cheng-Gang Xie, Jian-Jun Shu

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A venturi flowmeter is a common device used in multiphase flow rate measurement in the upstream oil and gas industry. Having a robust computational model for multiphase flow in a venturi is desirable for understanding the gas-liquid and fluid-pipe interactions and predicting pressure and phase distributions under various flow conditions. A steady Eulerian-Eulerian framework is used to simulate upward gas-liquid flow in a vertical venturi. The simulation results are compared with experimental measurements of venturi differential pressure and chord-averaged gas holdup in the venturi throat section. The choice of turbulence model is nontrivial in the multiphase flow modelling in a venturi. The performance cross-comparison of the k-ϵ model, Reynolds stress model (RSM) and shear-stress transport (SST) k-ω turbulence model is made in the study. In terms of accuracy and computational cost, the SST k-ω turbulence model is observed to be the most efficient.

Keywords: computational fluid dynamics (CFD), gas-liquid flow, turbulence modelling, venturi

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Authors: Elmira Ghanbari, Jan Van Esch, Stephen J. Picken, Sahil Aggarwal

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Low-molecular-weight organogelators form gels by self-assembly into the crystalline network which immobilizes the organic solvent. For single bisamide organogelator systems, the effect of the molecular structure on the molecular interaction and their self-assembly behavior has been explored. The spatial arrangement of bisamide molecules in the gel-state is driven by a combination of hydrogen bonding and Van der Waals interactions. The hydrogen-bonding pattern between the amide groups of bisamide molecules is regulated by the number of methylene spacers; the even number of methylene spacers between two amide groups, in even-spaced bisamides, leads to the antiparallel position of amide groups within a molecule. An even-spaced bisamide molecule with antiparallel amide groups can make two pairs of hydrogen bonding with the molecules on the same plane. The odd-spaced bisamide with a parallel directionality of amide groups can form four independent hydrogen bonds with four other bisamide molecules on different planes. The arrangement of bisamide molecules in the crystalline state and the interaction of these molecules depends on the molecular structure, particularly the parity of the spacer length between the amide groups in the bisamide molecule. In this study, the directionality of amide groups has been exploited as a structural characteristic to affect the arrangement of molecules in the crystalline state and produce different binary bisamide gelators with different degrees of crystallinities. Single odd- and even-spaced single bisamides were synthesized and blended to produce binary bisamide organogelators to be characterized in order to understand the effect of the different directionality of amide groups on the molecular interaction in the crystalline state. The pattern of molecular interactions between these blended molecules, mixing or phase separation, has been monitored via differential scanning calorimetry (DSC) and crystallography techniques; X-ray powder diffraction (XRD) and Small-angle X-ray scattering (SAXS). The formation of lamellar structures for odd- and even-spaced bisamide gelators was confirmed by using SAXS and XRD techniques. DSC results have shown that binary bisamide organogelators with different parity of methylene spacers (odd-even binary blends) have a higher tendency for phase separation compared to the binary bisamides with the same parity (odd-odd or even-even binary blends). Phase separation in binary odd-even bisamides was confirmed by the presence of individual (100) reflections of odd and even lamellar structures. The structural characteristic of bisamide organogelators, the parity of spacer length in binary systems, is a promising tool to control the arrangement of molecules and their crystalline structure.

Keywords: binary bisamide organogelators, crystalline structure, phase separation, self-assembly behavior

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Authors: J. M. B. Mendonça, M. V. S. Siqueira, A. Soares, M. A. F. Santos

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The purpose of this article is to understand the dynamics of the increase in incivility through social relations (gender, race, class, sexual orientation, etc.), which hide inequalities in the form of treatment and opportunities within the organizational sphere. For this, we will examine works that address incivility at work, as well as studies that deviate from the mainstream, bringing more obscure organizational facets to light in connection with a critical approach to this issue. Next, some results of a bibliometric study shall be exposed, to analyze contributions connected to the theme and demonstrate gaps for future research. Then, models that facilitate reflection on the dynamics of violence shall be discussed. Finally, a broader concept of incivility in interpersonal relationships in the workplace shall be exposed considering the multiple approaches discussed.

Keywords: incivility, inequalities, organization reflections, preventing violence

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Authors: Valdir Moura, FranciléIa De Oliveira E. Silva, Erivelto Mercante, Ranieli Dos Anjos De Souza, Jerry Adriani Johann

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Several colonization projects were implemented in the Brazilian Legal Amazon in the 1970s and 1980s. Among all of these colonization projects, the most prominent were those with the Fishbone and Topographic models. Within this scope, the projects of settlements known as Anari and Machadinho were created, which stood out because they are contiguous areas with different models and structure of occupation and colonization. The main objective of this work was to evaluate the dynamics of Land-Use and Land-Cover (LULC) in two different colonization models, implanted in the State of Rondonia in the 1980s. The Fishbone and Topographic models were implanted in the Anari and Machadinho settlements respectively. The understanding of these two forms of occupation will help in future colonization programs of the Brazilian Legal Amazon. These settlements are contiguous areas with different occupancy structures. A 32-year Landsat time series (1984-2016) was used to evaluate the rates and trends in the LULC process in the different colonization models. In the different occupation models analyzed, the results showed a rapid loss of primary and secondary forests (deforestation), mainly due to the dynamics of use, established by the Agriculture/Pasture (A/P) relation and, with heavy dependence due to road construction.

Keywords: land-cover, deforestation, rate fragments, remote sensing, secondary succession

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Authors: Rajkumar Ghosh

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Earthquakes pose significant risks to human life and infrastructure, highlighting the importance of effective earthquake mitigation strategies. Traditional earthquake modelling and mitigation efforts have largely focused on the primary fault segments and their slip behaviour. However, earthquakes can exhibit complex rupture dynamics, including out-of-sequence thrust (OOST) events, which occur on secondary or subsidiary faults. This abstract examines the impact of OOST dynamics on earthquake mitigation strategies and their implications for hazard assessment and disaster planning. OOST events challenge conventional seismic hazard assessments by introducing additional fault segments and potential rupture scenarios that were previously unrecognized or underestimated. Consequently, these events may increase the overall seismic hazard in affected regions. The study reviews recent case studies and research findings that illustrate the occurrence and characteristics of OOST events. It explores the factors contributing to OOST dynamics, such as stress interactions between fault segments, fault geometry, and mechanical properties of fault materials. Moreover, it investigates the potential triggers and precursory signals associated with OOST events to enhance early warning systems and emergency response preparedness. The abstract also highlights the significance of incorporating OOST dynamics into seismic hazard assessment methodologies. It discusses the challenges associated with accurately modelling OOST events, including the need for improved understanding of fault interactions, stress transfer mechanisms, and rupture propagation patterns. Additionally, the abstract explores the potential for advanced geophysical techniques, such as high-resolution imaging and seismic monitoring networks, to detect and characterize OOST events. Furthermore, the abstract emphasizes the practical implications of OOST dynamics for earthquake mitigation strategies and urban planning. It addresses the need for revising building codes, land-use regulations, and infrastructure designs to account for the increased seismic hazard associated with OOST events. It also underscores the importance of public awareness campaigns to educate communities about the potential risks and safety measures specific to OOST-induced earthquakes. This sheds light on the impact of out-of-sequence thrust dynamics in earthquake mitigation. By recognizing and understanding OOST events, researchers, engineers, and policymakers can improve hazard assessment methodologies, enhance early warning systems, and implement effective mitigation measures. By integrating knowledge of OOST dynamics into urban planning and infrastructure development, societies can strive for greater resilience in the face of earthquakes, ultimately minimizing the potential for loss of life and infrastructure damage.

Keywords: earthquake mitigation, out-of-sequence thrust, seismic, satellite imagery

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Authors: Richa Dhingra, Monika, Manav Malhotra, Tilak Raj Bhardwaj, Neelima Dhingra

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5-Alpha-reductases (5AR), a membrane bound, NADPH dependent enzyme and convert male hormone testosterone (T) into more potent androgen dihydrotestosterone (DHT). DHT is the required for the development and function of male sex organs, but its overproduction has been found to be associated with physiological conditions like Benign Prostatic Hyperplasia (BPH). Thus the inhibition of 5ARs could be a key target for the treatment of BPH. In present study, 2D and 3D Quantitative Structure Activity Relationship (QSAR) pharmacophore models have been generated for 5AR based on known inhibitory concentration (IC₅₀) values with extensive validations. The four featured 2D pharmacophore based PLS model correlated the topological interactions (–OH group connected with one single bond) (SsOHE-index); semi-empirical (Quadrupole2) and physicochemical descriptors (Mol. wt, Bromines Count, Chlorines Count) with 5AR inhibitory activity, and has the highest correlation coefficient (r² = 0.98, q² =0.84; F = 57.87, pred r² = 0.88). Internal and external validation was carried out using test and proposed set of compounds. The contribution plot of electrostatic field effects and steric interactions generated by 3D-QSAR showed interesting results in terms of internal and external predictability. The well validated 2D Partial Least Squares (PLS) and 3D k-nearest neighbour (kNN) models were used to search novel 5AR inhibitors with different chemical scaffold. To gain more insights into the molecular mechanism of action of these steroidal derivatives, molecular docking and in silico absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Studies have revealed the hydrophobic and hydrogen bonding of the ligand with residues Alanine (ALA) 63A, Threonine (THR) 60A, and Arginine (ARG) 456A of 4AT0 protein at the hinge region. The results of QSAR, molecular docking, in silico ADME studies provide guideline and mechanistic scope for the identification of more potent 5-Alpha-reductase inhibitors (5ARI).

Keywords: 5α-reductase inhibitor, benign prostatic hyperplasia, ligands, molecular docking, QSAR

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Authors: Simiso Fisokuhle Nyandeni

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The environment is one of the major components of intergenerational equity under sustainability; however, this component has been facing a lot of issues/crises, which include those that are caused by natural systems due to the actions of humans. Although some of those environmental issues may occur from natural causes, however, climate change effects have shown to increase rapidly due to human behavior, which led to the increase in greenhouse emissions and the over-exploitation of natural resources that maintain an ecological balance in our environment. Based on the recent projections, the growing population tends to outstrip the environmental resources, and as a result, the rapid depletion of natural resources that maintain ecological balance within the environment has resulted in such environmental issues. This paper has adopted desktop analysis to address the main objective, which seeks to address the effects of population dynamics on environmental issues and what needs to be done to maintain the ecological balance between the growing population and the limited resources that are available; thus, the collective data sources were used to justify the literature in order to get adequate results to influence the potential findings. The major findings postulate that there is an ecological imbalance between limited resources available and the growing population; as a result, the environment is taking action against humanity through climate change impacts. Hence findings further outline that in order to prevent such impacts, there should be drastic interventions by the governments (all stakeholders should be involved in decision-making; Governmental or non-governmental institutions, scientists, researchers, etc.) around the world to maintain this ecological balance and also to prioritize the adaptation measures. Therefore, this paper seeks to examine the implications of population dynamics on the environmental issues and what needs to be done in order to maintain this ecological balance between the growing population and environmental resources; hence, this review will be based on the climate change context.

Keywords: population dynamics, climate change, environment, sustainability

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Authors: Hamed Reza Heshmat Mohajer, Lan Ding, Mattheos Santamouris

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One of the worst environmental dangers for people who live in cities is the Urban Heat Island (UHI) impact which is anticipated to become stronger in the coming years as a result of climate change. Accordingly, the key aim of this paper is to study the interaction between the urban configuration and mitigation strategies including increasing albedo of the urban environment (reflective material), implementation of Urban Green Infrastructure (UGI) and/or a combination thereof. To analyse the microclimate models of different urban categories in the metropolis of Sydney, this study will assess meteorological parameters using a 3D model simulation tool of computational fluid dynamics (CFD) named ENVI-met. In this study, four main parameters are taken into consideration while assessing the effectiveness of UHI mitigation strategies: ambient air temperature, wind speed/direction, and outdoor thermal comfort. Layouts with present condition simulation studies from the basic model (scenario one) are taken as the benchmark. A base model is used to calculate the relative percentage variations between each scenario. The findings showed that maximum cooling potential across different urban layouts can be decreased by 2.15 °C degrees by combining high-albedo material with flora; besides layouts with open arrangements(OT1) present a highly remarkable improvement in ambient air temperature and outdoor thermal comfort when mitigation technologies applied compare to compact counterparts. Besides all layouts present a higher intensity on the maximum ambient air temperature reduction rather than the minimum ambient air temperature. On the other hand, Scenarios associated with an increase in greeneries are anticipated to have a slight cooling effect, especially on high-rise layouts.

Keywords: sustainable urban development, urban green infrastructure, high-albedo materials, heat island effect

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Authors: Salah Menouar, Sara Hassoul

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The dynamic of time-dependent three coupled oscillators is studied through an approach based on decoupling of them using the unitary transformation method. From a first unitary transformation, the Hamiltonian of the complicated original system is transformed to an equal but a simple one associated with the three coupled oscillators of which masses are unity. Finally, we diagonalize the matrix representation of the transformed hamiltonian by using a unitary matrix. The diagonalized Hamiltonian is just the same as the Hamiltonian of three simple oscillators. Through these procedures, the coupled oscillatory subsystems are completely decoupled. From this uncouplement, we can develop complete dynamics of the whole system in an easy way by just examining each oscillator independently. Such a development of the mechanical theory can be done regardless of the complication of the parameters' variations.

Keywords: schrödinger equation, hamiltonian, time-dependent three coupled oscillators, unitary transformation

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Authors: Asadullah I. Qazi, Mansoor Ahsan, Zahir Ashraf, Uzair Ahmad

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System identification of an Unmanned Aerial Vehicle (UAV), to acquire its mathematical model, is a significant step in the process of aircraft flight automation. The need for reliable mathematical model is an established requirement for autopilot design, flight simulator development, aircraft performance appraisal, analysis of aircraft modifications, preflight testing of prototype aircraft and investigation of fatigue life and stress distribution etc.  This research is aimed at system identification of a fixed wing UAV by means of specifically designed flight experiment. The purposely designed flight maneuvers were performed on the UAV and aircraft states were recorded during these flights. Acquired data were preprocessed for noise filtering and bias removal followed by parameter estimation of longitudinal dynamics transfer functions using MATLAB system identification toolbox. Black box identification based transfer function models, in response to elevator and throttle inputs, were estimated using least square error   technique. The identification results show a high confidence level and goodness of fit between the estimated model and actual aircraft response.

Keywords: fixed wing UAV, system identification, black box modeling, longitudinal dynamics, least square error

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Authors: Y. Z. Gad

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Disorders of Sex Development (DSD) are defined as congenital conditions in which development of chromosomal, gonadal or anatomical sex is atypical. The DSD are relatively prevalent in Egypt. In spite of that, the relative rarity of the individual disease types or their molecular pathologies frequently resulted in reporting on single or few cases. This augmented the challenging nature of phenotype-genotype correlation in this disease group and its utilization in the management of such medical emergency. Through critical assessment of the published DSD reports, the current review aims at analyzing the clinical characteristics of the various DSD forms in relation to the underlying molecular pathologies. A systematic literature search was done in Pubmed, using relevant keywords (Egypt versus DSD, genital ambiguity or ambiguous genitalia, the old terms of 'intersex, hermaphroditism and pseudohermaphroditism', and a list of the DSD entities and their related genes). The search yielded 24 reports of molecular data in Egyptian patients presenting with ambiguous genitalia. However, only 21 publications fulfilled the criteria of inclusion of detailed clinical descriptions and definitive molecular diagnoses of individual patients. Curation of the data yielded a total of 53 cases that were ascertained from 40 families. Fifty-one patients present with ambiguous genitalia only while 2 had multiple congenital anomalies. Parental consanguinity was noted in 60% of cases. Sex of rearing at initial presentation was female in 75% and 60% in 46,XY and 46,XX DSD cases, respectively. The external genital phenotype in 2/3 of the 46,XY DSD cases showed moderate undermasculinization [Quigley scores 3 & 4] and 1/3 had severe presentations [scores 5 & 6]. For 46,XX subjects, 1 had severe virilization of the external genitalia while 8 had moderate phenotype. Hormonal data were inconclusive or contradictory to final diagnosis in a forth of cases. Collectively, 31 families [31/40, 77.5%] with 46,XY DSD had molecular defects in the genes, 5 alpha reductase 2 (SRD5A2) [12/31], 17 beta-hydroxysteroid dehydrogenase 3 [8/31], androgen receptor [7/31], Steroidogenic factor 1 [2/31], luteinizing hormone receptor [1/31], and fibroblast growth factor receptor 1 [1/31]. In a multiethnic study, 9 families afflicted with 46,XX DSD due to 11 beta hydroxylase (CYP11B1) deficiency were documented. Two recurrent mutations, G34R and N160D, in SRD5A2 were present, respectively, in 42 and 17% of cases. Similarly, 4 recurrent mutations resulted in 89% of the CYP11B1 presentations. In conclusion, this analysis highlights the importance of autosomal recessive inheritance and inbreeding among DSD presentations, the importance of founder effect in at least 2 disorders, the difficulties in relating the genotype with the indeterminate genital phenotype, the under-reporting of some DSD subtypes, and the notion that the reported mutational profiles among Egyptian DSD cases are relatively different from those reported in other ethnic groups.

Keywords: disorders of sex development, genital ambiguity, mutation, molecular diagnosis, Egypt

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Authors: Mingyu Xie, Mietek Brdys

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The paper develops a non-linear model predictive control (NMPC) of water quality in drinking water distribution systems (DWDS) based on the advanced non-linear quality dynamics model including disinfections by-products (DBPs). A special attention is paid to the analysis of an impact of the flow trajectories prescribed by an upper control level of the recently developed two-time scale architecture of an integrated quality and quantity control in DWDS. The new quality controller is to operate within this architecture in the fast time scale as the lower level quality controller. The controller performance is validated by a comprehensive simulation study based on an example case study DWDS.

Keywords: model predictive control, hierarchical control structure, genetic algorithm, water quality with DBPs objectives

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Authors: Chunyang Miao, Bingxin Li, Shanglong Ning, Christopher J. B. Ford

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While it is challenging to fabricate electronic devices close to atomic dimensions in conventional top-down lithography, molecular electronics is promising to help maintain the exponential increase in component densities via using molecular building blocks to fabricate electronic components from the bottom up. It offers smaller, faster, and more energy-efficient electronic and photonic systems. A self-assembled monolayer (SAM) of molecules is a layer of molecules that self-assembles on a substrate. They are mechanically flexible, optically transparent, low-cost, and easy to fabricate. A large-area multi-layer structure has been designed and investigated by the team, where a SAM of designed molecules is sandwiched between graphene and gold electrodes. Each molecule can act as a quantum dot, with all molecules conducting in parallel. When a source-drain bias is applied, significant current flows only if a molecular orbital (HOMO or LUMO) lies within the source-drain energy window. If electrons tunnel sequentially on and off the molecule, the charge on the molecule is well-defined and the finite charging energy causes Coulomb blockade of transport until the molecular orbital comes within the energy window. This produces ‘Coulomb diamonds’ in the conductance vs source-drain and gate voltages. For different tunnel barriers at either end of the molecule, it is harder for electrons to tunnel out of the dot than in (or vice versa), resulting in the accumulation of two or more charges and a ‘Coulomb staircase’ in the current vs voltage. This nanostructure exhibits highly reproducible Coulomb-staircase patterns, together with additional oscillations, which are believed to be attributed to molecular vibrations. Molecules are more isolated than semiconductor dots, and so have a discrete phonon spectrum. When tunnelling into or out of a molecule, one or more vibronic states can be excited in the molecule, providing additional transport channels and resulting in additional peaks in the conductance. For useful molecular electronic devices, achieving the optimum orbital alignment of molecules to the Fermi energy in the leads is essential. To explore it, a drop of ionic liquid is employed on top of the graphene to establish an electric field at the graphene, which screens poorly, gating the molecules underneath. Results for various molecules with different alignments of Fermi energy to HOMO have shown highly reproducible Coulomb-diamond patterns, which agree reasonably with DFT calculations. In summary, this large-area SAM molecular junction is a promising candidate for future electronic circuits. (1) The small size (1-10nm) of the molecules and good flexibility of the SAM lead to the scalable assembly of ultra-high densities of functional molecules, with advantages in cost, efficiency, and power dissipation. (2) The contacting technique using graphene enables mass fabrication. (3) Its well-observed Coulomb blockade behaviour, narrow molecular resonances, and well-resolved vibronic states offer good tuneability for various functionalities, such as switches, thermoelectric generators, and memristors, etc.

Keywords: molecular electronics, Coulomb blokade, electron-phonon coupling, self-assembled monolayer

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Authors: Amit Kumar

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Accurate identification of deteriorated air quality regions is very helpful in devising better environmental practices and mitigation efforts. In the present study, an attempt has been made to identify the air pollutant dispersion patterns especially NOX due to vehicular and industrial sources over a rapidly developing urban city, Visakhapatnam (17°42’ N, 83°20’ E), India, during April 2009. Using the emission factors of different vehicles as well as the industry, a high resolution 1 km x 1 km gridded emission inventory has been developed for Visakhapatnam city. A dispersion model AERMOD with explicit representation of planetary boundary layer (PBL) dynamics and offline coupled through a developed coupler mechanism with a high resolution mesoscale model WRF-ARW resolution for simulating the dispersion patterns of NOX is used in the work. The meteorological as well as PBL parameters obtained by employing two PBL schemes viz., non-local Yonsei University (YSU) and local Mellor-Yamada-Janjic (MYJ) of WRF-ARW model, which are reasonably representing the boundary layer parameters are considered for integrating AERMOD. Significantly different dispersion patterns of NOX have been noticed between summer and winter months. The simulated NOX concentration is validated with available six monitoring stations of Central Pollution Control Board, India. Statistical analysis of model evaluated concentrations with the observations reveals that WRF-ARW of YSU scheme with AERMOD has shown better performance. The deteriorated air quality locations are identified over Visakhapatnam based on the validated model simulations of NOX concentrations. The present study advocates the utility of tNumerical Simulation of Air Pollutant Using Coupled AERMOD-WRF Modeling System over Visakhapatnam: A Case Studyhe developed gridded emission inventory of NOX with coupled WRF-AERMOD modeling system for air quality assessment over the study region.

Keywords: WRF-ARW, AERMOD, planetary boundary layer, air quality

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Authors: Xu Rumin, Chen Jianyi, Yue Ti, Wang Yaan

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With the rapid development of subsea oil and gas exploitation, the demand for the related underwater process equipment is increasing fast. In order to reduce the energy consuming, people tend to separate the gas and oil phase directly on the seabed. Accordingly, an advanced separator is needed. In this paper, the pressure drop of a new type of separator named Gas Liquid Cylindrical Cyclone (GLCC) which is used in the subsea system is investigated by both experiments and numerical simulation. In the experiments, the single phase flow and gas-liquid two phase flow in GLCC were tested. For the simulation, the performance of GLCC under both laboratory and industrial conditions was calculated. The Eulerian model was implemented to describe the mixture flow field in the GLCC under experimental conditions and industrial oil-natural gas conditions. Furthermore, a relationship among Euler number (Eu), Reynolds number (Re), and Froude number (Fr) is generated according to similarity analysis and simulation data, which can present the GLCC separation performance of pressure drop. These results can give reference to the design and application of GLCC in deep sea.

Keywords: dimensionless analysis, gas-liquid cylindrical cyclone, numerical simulation, pressure drop

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Authors: Mateusz Paszko, Konrad Pietrykowski, Krzysztof Skiba

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Due to low-altitude and relatively low flight speed, today’s combat assets like missile weapons equipped with infrared guidance systems are one of the most important threats to the helicopters performing combat missions. Especially meaningful in helicopter aviation is infrared emission by exhaust gases, regressed to the surroundings. Due to high temperature, exhaust gases are a major factor in detectability of a helicopter performing air combat operations. This study presents the results of simulating the flow of the mixture of exhaust and air in the flow duct of an injective exhaust cooler, adapted to cooperate with the PZL 10W turbine engine. The simulation was performed using a numerical model and the ANSYS Fluent software. Simulation computations were conducted for set flight conditions of the PZL W-3 Falcon helicopter. The conclusions resulting from the conducted numerical computations should allow for optimisation of the flow duct geometry in the cooler, in order to achieve the greatest possible temperature reduction of exhaust exiting into the surroundings. It is expected that the obtained results should be useful for further works related to the development of the final version of exhaust cooler for the PZL W-3 Falcon helicopter.

Keywords: exhaust cooler, helicopter, numerical simulation, stealth

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Authors: Mahdieh Zamzamzadeh, Ahmad Abdullah Saifizul, Rahizar Ramli

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The road accidents involving heavy vehicles have been showing worrying trends and, year after year, have increased the concern and awareness levels on safety of roads and transportations especially in developing countries like Malaysia. Statistics of road crashes continue to show that there are many contributing factors on the capability of a heavy vehicle to stop on safe distance and ultimately prevent traffic crashes. However, changes in the road condition due to weather variations and the vehicle dynamic specifications such as loading conditions and speed are the main risk factors because they will affect a heavy vehicle’s braking performance due to losing control and not being able to stop the vehicle, and in many cases will cause wheel lock up and accordingly skidding. Predicting heavy vehicle skidding distance is crucial for accident reconstruction and roadside safety engineers. Despite this, formal tools to study heavy vehicle skidding distance before stopping completely are totally limited, and most researchers have only considered braking distance in their studies. As a possible new tool, this work presents the iterative use of vehicle dynamic simulations to study heavy vehicle-roadway interaction in order to predict wheel lock up effects on skidding distance and safety. This research addresses the influence of the vehicle and road conditions on skidding distance after wheel lock up and presents a precise analysis of skidding phenomenon. The vehicle speed, vehicle loading condition and road friction parameters were all varied in a simulation-based analysis. In order to simulate the wheel lock up situation, a heavy vehicle model was constructed and simulated using multibody vehicle dynamics simulation software, and careful analysis was made on the conditions which caused the skidding distance to increase or decrease through a method using to predict skidding distance as part of braking distance. By applying many simulations, the results were quite revealing relation between the heavy vehicles loading condition, various sets of speed and road coefficient of friction and their interaction effect on the skidding distance. A number of results are presented which illustrate how the heavy vehicle overloading can seriously affect the skidding distance. Moreover, the results of simulation give the skid mark length, which is a necessary input data during accident reconstruction involving emergency braking.

Keywords: accident reconstruction, Braking, heavy vehicle, skidding distance, skid mark, wheel lock up

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Authors: Qian Yi Ooi

Abstract:

At present, airfoil parameters are still designed and optimized according to the scale of conventional aircraft, and there are still some slight deviations in terms of scale differences. However, insufficient parameters or poor surface mesh quality is likely to occur if these small deviations are embedded in a future civil aircraft with a size that is quite different from conventional aircraft, such as a blended-wing-body (BWB) aircraft with future potential, resulting in large deviations in geometric similarity in computational fluid dynamics (CFD) simulations. To avoid this situation, the study on the CFD calculation on the geometric similarity of airfoil parameters and the quality of the surface mesh is conducted to obtain the ability of different parameterization methods applied on different airfoil scales. The research objects are three airfoil scales, including the wing root and wingtip of conventional civil aircraft and the wing root of the giant hybrid wing, used by three parameterization methods to compare the calculation differences between different sizes of airfoils. In this study, the constants including NACA 0012, a Reynolds number of 10 million, an angle of attack of zero, a C-grid for meshing, and the k-epsilon (k-ε) turbulence model are used. The experimental variables include three airfoil parameterization methods: point cloud method, B-spline curve method, and class function/shape function transformation (CST) method. The airfoil dimensions are set to 3.98 meters, 17.67 meters, and 48 meters, respectively. In addition, this study also uses different numbers of edge meshing and the same bias factor in the CFD simulation. Studies have shown that with the change of airfoil scales, different parameterization methods, the number of control points, and the meshing number of divisions should be used to improve the accuracy of the aerodynamic performance of the wing. When the airfoil ratio increases, the most basic point cloud parameterization method will require more and larger data to support the accuracy of the airfoil’s aerodynamic performance, which will face the severe test of insufficient computer capacity. On the other hand, when using the B-spline curve method, average number of control points and meshing number of divisions should be set appropriately to obtain higher accuracy; however, the quantitative balance cannot be directly defined, but the decisions should be made repeatedly by adding and subtracting. Lastly, when using the CST method, it is found that limited control points are enough to accurately parameterize the larger-sized wing; a higher degree of accuracy and stability can be obtained by using a lower-performance computer.

Keywords: airfoil, computational fluid dynamics, geometric similarity, surface mesh quality

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Authors: Kanyaporn Sommeechai

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Air cadets who aspire to become military pilots upon graduation undergo rigorous training at military academies. As first-year cadets are akin to civilian freshmen, they encounter numerous challenges within the seniority-based military academy system. Imposed routines, such as mandatory morning runs and restrictions on mobile phone usage for two semesters, have the potential to impact their learning process and motivation to study, including second language (L2) acquisition. This study aims to investigate the motivational dynamics and L2 learning transitions experienced by air cadets. To achieve this, a Retrodictive Qualitative Modelling approach will be employed, coupled with the adaptation of the three-barrier structure encompassing institutional factors, situational factors, and dispositional factors. Semi-structured interviews will be conducted to gather rich qualitative data. By analyzing and interpreting the collected data, this research seeks to shed light on the motivational factors that influence air cadets' L2 learning journey. The three-barrier structure will provide a comprehensive framework to identify and understand the institutional, situational, and dispositional factors that may impede or facilitate their motivation and language learning progress. Moreover, the study will explore how these factors interact and shape cadets' motivation and learning experiences. The outcomes of this research will yield fundamental data that can inform strategies and interventions to enhance the motivation and language learning outcomes of air cadets. By better understanding their motivational dynamics and transitions, educators and institutions can create targeted initiatives, tailored pedagogical approaches, and supportive environments that effectively inspire and engage air cadets as L2 learners.

Keywords: second language, education, motivational dynamics, learning transitions

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Authors: Huda Qari, I. A. Hassan

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The brown alga Padina boryanawas was used for bioassay of polycyclic aromatic hydrocarbons (PAHs) accumulation at the seashore of Jeddah city. PAHs were determined in the coastal water and algal tissues by GC-MS. Acenaphthene (Ace) and dibenzo (a,h) anthracene (dB(a,h)An) were the main PAHs in seawater (50.02 and 46.18) and algal tissues (64.67 and 72.45), respectively. The ratios of low molecular weight/high molecular weight hydrocarbons (1.76 – 1.44), fluoranthene/pyrene (1.57 – 1.52) and phenanthrene/anthracene (0.86 – 0.67) in seawater and algal tissues, respectively, indicated the origin of the PAHs to be mainly petrogenic. This study has demonstrated the utility of using Padina boryanawas as a biomonitor of PAH contamination and bioavailability in the coastal waters.

Keywords: polycyclic aromatic hydrocarbons, Padina boryanawas, bioaccumulation, waste water

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Authors: Beata Jackowska-Zduniak

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We formulate and analyze a mathematical model describing dynamics of the hypothalamus-pituitary-thyroid homoeostatic mechanism in endocrine system. We introduce to this system two types of couplings and delay. In our model, feedback controls the secretion of thyroid hormones and delay reflects time lags required for transportation of the hormones. The influence of delayed feedback on the stability behaviour of the system is discussed. Analytical results are illustrated by numerical examples of the model dynamics. This system of equations describes normal activity of the thyroid and also a couple of types of malfunctions (e.g. hyperthyroidism).

Keywords: mathematical modeling, ordinary differential equations, endocrine system, delay differential equation

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Authors: A. I. Khalafalla, K. A. Al-Busada, I. M. El-Sabagh

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Pox and pox-like diseases of camels are a group of exanthematous skin conditions that have become increasingly important economically. They may be caused by three distinct viruses: camelpox virus (CMPV), camel contagious ecthyma virus (CCEV) and camel papillomavirus (CAPV). These diseases are difficult to differentiate based on clinical presentation in disease outbreaks. Molecular methods such as PCR targeting species-specific genes have been developed and used to identify CMPV and CCEV, but not simultaneously in a single tube. Recently, multiplex PCR has gained reputation as a convenient diagnostic method with cost- and time–saving benefits. In the present communication, we describe the development, optimization and validation a multiplex PCR assays able to detect simultaneously the genome of the three viruses in one single test allowing for rapid and efficient molecular diagnosis. The assay was developed based on the evaluation and combination of published and new primer sets, and was applied to the detection of 110 tissue samples. The method showed high sensitivity, and the specificity was confirmed by PCR-product sequencing. In conclusion, this rapid, sensitive and specific assay is considered a useful method for identifying three important viruses in specimens from camels and as part of a molecular diagnostic regime.

Keywords: multiplex PCR, diagnosis, pox and pox-like diseases, camels

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Authors: Gizaw Mamo Gebeyehu, Marianna Pap, Geza Makkai, Tibor Z. Janosi, Shima Rashidian, Tibor A. Rauch

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Sepsis poses a significant global health threat, necessitating extensive exploration of indicators tied to its pathological mechanisms and multi-organ dysfunction. While murine studies have shed light on sepsis, the intricate cellular and molecular landscape in human sepsis remains enigmatic. Exploring the influence of activated monocyte-derived exosomes in sepsis sheds light on a promising pathway for understanding the intricate cellular and molecular mechanisms involved in this condition in humans. In sepsis, exosome-borne mRNA and miRNA orchestrate immune response gene expression in recipient cells. Yet, the specifics of exosome-mediated cell-to-cell communication, especially how mRNA cargoes modulate gene expression in recipient cells, remain poorly understood. This study aims to elucidate the precise molecular pathways through which exosomal mRNA cargo, particularly MAFB, contributes to the developing sepsis-induced molecular aberrations in liver tissues, employing rigorously defined cell culture conditions. THP-1 cells were treated with LPS to induce changes in exosomal RNA profiles. Exosomes were isolated and characterized using microscopy and mass spectrometry. RNA was extracted from exosomes and sequenced. The most abundant exosomal mRNAs were subjected to GO analysis for functional annotation analysis and KEGG database analysis to identify the involved enriched pathways. PCR (Polymerase Chain Reaction), RNA sequencing, and Western blotting were involved to analyze changes in gene expression, protein levels, and signaling pathways within the liver cells( HepG2) after exposure to exosomal MAFB. This study pinpoints exosomal MAFB as a potential key regulator linked to liver cell damage during sepsis, along with associated genes (miR155HG, H3F3A, and possibly JARD2) forming a crucial molecular pathway contributing to liver cell injury, Together, these elements indicate a vital molecular pathway that plays a significant role in the emergence of liver cell injury during sepsis.. These findings suggest the importance of further research on these components for potential therapeutic interventions in managing acute liver damage in sepsis.

Keywords: sepsis, exososome, exosomal MAFB, LPS-induced THP-1 cells, RNA profiles, sepsis-triggered liver injury

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Authors: Elias Akoury

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Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: lanthanide tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics

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Authors: Silka Abyadati, Dadi Rusdiana, Enjang Akhmad Juanda

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This study aims to investigate the students’ mastery concepts enhancement between students who are studying by using Integrated Real-Life Video and Animation (IRVA) and students who are studying without using IRVA. The development of IRVA is conducted by five stages: Analyze, Design, Development, Implementation and Evaluation (ADDIE) based on constructivist for Rotational Dynamics material in Physics learning. A constructivist model-based learning used is Interpretation Construction (ICON), which has the following phases: 1) Observation, 2) Construction interpretation, 3) Contextualization prior knowledge, 4) Conflict cognitive, 5) Learning cognitive, 6) Collaboration, 7) Multiple interpretation, 8) Multiple manifestation. The IRVA is developed for the stages of observation, cognitive conflict and cognitive learning. The sample of this study consisted of 32 students experimental group and a control group of 32 students in class XI of the school year 2015/2016 in one of Senior High Schools Bandung. The study was conducted by giving the pretest and posttest in the form of 20 items of multiple choice questions to determine the enhancement of mastery concept of Rotational Dynamics. Hypothesis testing is done by using T-test on the value of N-gain average of mastery concepts. The results showed that there is a significant difference in an enhancement of students’ mastery concepts between students who are studying by using IRVA and students who are studying without IRVA. Students in the experimental group increased by 0.468 while students in the control group increased by 0.207.

Keywords: ADDIE, constructivist learning, Integrated Real-Life Video and Animation, mastery concepts, rotational dynamics

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Authors: Zeineb Seboui, Samar Dabbabi

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In this paper, we study the performance of Cu₂ZnSnS₄ (CZTS) based solar cell. In our knowledge, it is for the first time that the FTO/ZnO:Co/CZTS structure is simulated using the SILVACO-Atlas 2D simulation. Cu₂ZnSnS₄ (CZTS), ZnO:Co and FTO (SnO₂:F) layers have been deposited on glass substrates by the spray pyrolysis technique. The extracted physical properties, such as thickness and optical parameters of CZTS layer, are considered to create a new input data of CZTS based solar cell. The optimization of CZTS electron affinity and thickness is performed to have the best FTO/ZnO: Co/CZTS efficiency. The use of CZTS absorber layer with 3.99 eV electron affinity and 3.2 µm in thickness leads to the higher efficiency of 16.86 %, which is very important in the development of new technologies and new solar cell devices.

Keywords: CZTS solar cell, characterization, electron affinity, thickness, SILVACO-atlas 2D simulation

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