Search results for: computational studies

Authors: Mahdi Hamzehei, Homan Alimoradzadeh, Mahdi Shahriyari

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In this paper, vibration of the industrial centrifugal pumps studied by measuring analysis and computational simulation. Effects of different parameters on pump vibration were investigated. Also, simulation of cavitation in the centrifugal pump was down. First, via CF-TURBO software, the pump impeller and the fluid passing through the pump is modelled and finally, the phenomenon of cavitation in the impeller has been modelled by Ansys software. Also, the effects of changes in the amount of NPSH and bubbles generation in the pump impeller were investigated. By simulation of piping with pipe flow software, effect of fluid velocity and pressure on hydraulics and vibration were studied computationally by applying Computational Fluid Dynamic (CFD) techniques, fluent software and experimentally. Furthermore, this comparison showed that the model can predict hydraulics and vibration behaviour.

Keywords: cavitation, vibration, centrifugal pumps, performance curves, NPSH

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Authors: Tae-min Byun, Chang-soo Chon, Dong-hyun Seo, Han-sung Kim, Bum-mo Ahn, Hui-suk Yun, Cheolwoong Ko

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In this study, a 3-point bending computational analysis of normal and osteoporosis mouse models was performed based on the Micro-CT image information of the femurs. The finite element analysis (FEA) found 1.68 N (normal group) and 1.39 N (osteoporosis group) in the average maximum force, and 4.32 N/mm (normal group) and 3.56 N/mm (osteoporosis group) in the average stiffness. In the comparison of the 3-point bending test results, the maximum force and the stiffness were different about 9.4 times in the normal group and about 11.2 times in the osteoporosis group. The difference between the analysis and the test was greatly significant and this result demonstrated improvement points of the material properties applied to the computational analysis of this study. For the next study, the material properties of the mouse femur will be supplemented through additional computational analysis and test.

Keywords: 3-point bending test, mouse, osteoporosis, FEA

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Authors: Michel Wakim, Rodrigo Rivera Tinoco

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Supersonic ejector is an economical device that use high pressure vapor to compress a low pressure vapor without any rotating parts or external power sources. Entrainment ratio is a major characteristic of the ejector performance, so the ejector performance is highly dependent on its geometry. The aim of this paper is to design ejector geometry, based on pre-specified operating conditions, and to study the flow behavior inside the ejector by using computational fluid dynamics ‘CFD’ by using ‘ANSYS FLUENT 15.0’ software. In the first section; 1-D mathematical model is carried out to predict the ejector geometry. The second part describes the flow behavior inside the designed model. CFD is the most reliable tool to reveal the mixing process at different parts of the supersonic turbulent flow and to study the effect of the geometry on the effective ejector area. Finally, the results show the effect of the geometry on the entrainment ratio.

Keywords: computational fluids dynamics, ejector, entrainment ratio, geometry optimization, performance

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Authors: Muhammad Yousaf, Shoaib Usman

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Numerical studies were conducted using Lattice Boltzmann Method (LBM) to study the natural convection in a square cavity in the presence of roughness. An algorithm basedon a single relaxation time Bhatnagar-Gross-Krook (BGK) model of Lattice Boltzmann Method (LBM) was developed. Roughness was introduced on both the hot and cold walls in the form of sinusoidal roughness elements. The study was conducted for a Newtonian fluid of Prandtl number (Pr) 1.0. The range of Ra number was explored from 103 to 106 in a laminar region. Thermal and hydrodynamic behavior of fluid was analyzed using a differentially heated square cavity with roughness elements present on both the hot and cold wall. Neumann boundary conditions were introduced on horizontal walls with vertical walls as isothermal. The roughness elements were at the same boundary condition as corresponding walls. Computational algorithm was validated against previous benchmark studies performed with different numerical methods, and a good agreement was found to exist. Results indicate that the maximum reduction in the average heat transfer was16.66 percent at Ra number 105.

Keywords: Lattice Boltzmann method, natural convection, nusselt number, rayleigh number, roughness

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Authors: Nwachukwu Ifeanyi

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Wind energy is a vital component of the global renewable energy portfolio, with wind turbines serving as the primary means of harnessing this abundant resource. However, the efficiency and stability of wind turbines remain critical challenges in maximizing energy output and ensuring long-term operational viability. This study proposes a comprehensive approach utilizing computational aerodynamics and aeromechanics to optimize wind turbine performance across multiple objectives. The proposed research aims to integrate advanced computational fluid dynamics (CFD) simulations with structural analysis techniques to enhance the aerodynamic efficiency and mechanical stability of wind turbine blades. By leveraging multi-objective optimization algorithms, the study seeks to simultaneously optimize aerodynamic performance metrics such as lift-to-drag ratio and power coefficient while ensuring structural integrity and minimizing fatigue loads on the turbine components. Furthermore, the investigation will explore the influence of various design parameters, including blade geometry, airfoil profiles, and turbine operating conditions, on the overall performance and stability of wind turbines. Through detailed parametric studies and sensitivity analyses, valuable insights into the complex interplay between aerodynamics and structural dynamics will be gained, facilitating the development of next-generation wind turbine designs. Ultimately, this research endeavours to contribute to the advancement of sustainable energy technologies by providing innovative solutions to enhance the efficiency, reliability, and economic viability of wind power generation systems. The findings have the potential to inform the design and optimization of wind turbines, leading to increased energy output, reduced maintenance costs, and greater environmental benefits in the transition towards a cleaner and more sustainable energy future.

Keywords: computation, robotics, mathematics, simulation

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Authors: Artem Nuriev, Olga Zaitseva

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This paper is devoted to the study of a viscous incompressible flow around a circular cylinder performing harmonic oscillations, especially the steady streaming phenomenon. The research methodology is based on the asymptotic explanation method combined with the computational bifurcation analysis. Present studies allow to identify several regimes of the secondary streaming with different flow structures. The results of the research are in good agreement with experimental and numerical simulation data.

Keywords: oscillating cylinder, secondary streaming, flow regimes, asymptotic and bifurcation analysis

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Authors: Umut Yıldız, Berkin Kurtuluş, Yunus Emre Muslubaş

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Thrust vectoring, especially in military aviation, is a concept that sees much use to improve maneuverability in already agile aircraft. As this concept is fairly new and cost intensive to design and test, computational methods are useful in easing the preliminary design process. Computational Fluid Dynamics (CFD) can be utilized in many forms to simulate nozzle flow, and there exist various CFD studies in both 2D mechanical and 3D injection based thrust vectoring, and yet, 3D mechanical thrust vectoring analyses, at this point in time, are lacking variety. Additionally, the freely available test data is constrained to limited pitch angles and geometries. In this study, based on a test case provided by NASA, both steady and unsteady 3D CFD simulations are conducted to examine the aerodynamic performance of a mechanical thrust vectoring nozzle model and to validate the utilized numerical model. Steady analyses are performed to verify the flow characteristics of the nozzle at pitch angles of 0, 10 and 20 degrees, and the results are compared with experimental data. It is observed that the pressure data obtained on the inner surface of the nozzle at each specified pitch angle and under different flow conditions with pressure ratios of 1.5, 2 and 4, as well as at azimuthal angle of 0, 45, 90, 135, and 180 degrees exhibited a high level of agreement with the corresponding experimental results. To validate the CFD model, the insights from the steady analyses are utilized, followed by unsteady analyses covering a wide range of pitch angles from 0 to 20 degrees. Throughout the simulations, a mesh morphing method using a carefully calculated mathematical shape deformation model that simulates the vectored nozzle shape exactly at each point of its travel is employed to dynamically alter the divergent part of the nozzle over time within this pitch angle range. The mesh morphing based vectored nozzle shapes were compared with the drawings provided by NASA, ensuring a complete match was achieved. This computational approach allowed for the creation of a comprehensive database of results without the need to generate separate solution domains. The database contains results at every 0.01° increment of nozzle pitch angle. The unsteady analyses, generated using the morphing method, are found to be in excellent agreement with experimental data, further confirming the accuracy of the CFD model.

Keywords: thrust vectoring, computational fluid dynamics, 3d mesh morphing, mathematical shape deformation model

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Authors: Samah Laalej, Abdelfattah Bouatem

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In the field of wind turbine blades, it is complicated to evaluate the aerodynamic performances through experimental measurements as it requires a lot of computing time and resources. Therefore, in this paper, a hybrid BEM-CFD numerical technique is developed to predict power and aerodynamic forces acting on the blades. Computational fluid dynamics (CFD) simulation was conducted to calculate the drag and lift forces through Ansys software using the K-w model. Then an enhanced BEM code was created to predict the power outputs generated by the wind turbine using the aerodynamic properties extracted from the CFD approach. The numerical approach was compared and validated with experimental data. The power curves calculated from this hybrid method were in good agreement with experimental measurements for all velocity ranges.

Keywords: blade element momentum, aerodynamic forces, wind turbine blades, computational fluid dynamics approach

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Authors: David J. Foran, Nhan Do, Samuel Ajjarapu, Wenjin Chen, Tahsin Kurc, Joel H. Saltz

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The large-scale data and computational requirements of investigators throughout the clinical and research communities demand an informatics infrastructure that supports both existing and new investigative and translational projects in a robust, secure environment. In some subspecialties of medicine and research, the capacity to generate data has outpaced the methods and technology used to aggregate, organize, access, and reliably retrieve this information. Leading health care centers now recognize the utility of establishing an enterprise-wide, clinical data warehouse. The primary benefits that can be realized through such efforts include cost savings, efficient tracking of outcomes, advanced clinical decision support, improved prognostic accuracy, and more reliable clinical trials matching. The overarching objective of the work presented here is the development and implementation of a flexible Intelligent Retrieval and Interrogation System (IRIS) that exploits the combined use of computational imaging, genomics, and data-mining capabilities to facilitate clinical assessments and translational research in oncology. The proposed System includes a multi-modal, Clinical & Research Data Warehouse (CRDW) that is tightly integrated with a suite of computational and machine-learning tools to provide insight into the underlying tumor characteristics that are not be apparent by human inspection alone. A key distinguishing feature of the System is a configurable Extract, Transform and Load (ETL) interface that enables it to adapt to different clinical and research data environments. This project is motivated by the growing emphasis on establishing Learning Health Systems in which cyclical hypothesis generation and evidence evaluation become integral to improving the quality of patient care. To facilitate iterative prototyping and optimization of the algorithms and workflows for the System, the team has already implemented a fully functional Warehouse that can reliably aggregate information originating from multiple data sources including EHR’s, Clinical Trial Management Systems, Tumor Registries, Biospecimen Repositories, Radiology PAC systems, Digital Pathology archives, Unstructured Clinical Documents, and Next Generation Sequencing services. The System enables physicians to systematically mine and review the molecular, genomic, image-based, and correlated clinical information about patient tumors individually or as part of large cohorts to identify patterns that may influence treatment decisions and outcomes. The CRDW core system has facilitated peer-reviewed publications and funded projects, including an NIH-sponsored collaboration to enhance the cancer registries in Georgia, Kentucky, New Jersey, and New York, with machine-learning based classifications and quantitative pathomics, feature sets. The CRDW has also resulted in a collaboration with the Massachusetts Veterans Epidemiology Research and Information Center (MAVERIC) at the U.S. Department of Veterans Affairs to develop algorithms and workflows to automate the analysis of lung adenocarcinoma. Those studies showed that combining computational nuclear signatures with traditional WHO criteria through the use of deep convolutional neural networks (CNNs) led to improved discrimination among tumor growth patterns. The team has also leveraged the Warehouse to support studies to investigate the potential of utilizing a combination of genomic and computational imaging signatures to characterize prostate cancer. The results of those studies show that integrating image biomarkers with genomic pathway scores is more strongly correlated with disease recurrence than using standard clinical markers.

Keywords: clinical data warehouse, decision support, data-mining, intelligent databases, machine-learning.

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Authors: Momoh Omeiza Sheidu

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Finite element method as a method of providing solutions to problems in computational bio mechanics provides a framework for modeling the function of tissues that integrates structurally from cell to organ system and functionally across the physiological processes that affect tissue mechanics or are regulated by mechanical forces. In this paper, we present an integrative finite element strategy for solution to problems in tissue bio mechanics as a case study.

Keywords: finite element, biomechanics, modeling, computational biomechanics

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Authors: Cagri Memis, Muzaffer Kapanoglu

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The school bus routing problem (SBRP) is a variant of the Vehicle Routing Problem (VRP) classified as a location-allocation-routing problem. In this study, the SBRP is decomposed into two sub-problems: (1) bus route generation and (2) bus stop selection to solve large instances of the SBRP in reasonable computational times. To solve the first sub-problem, we propose a genetic algorithm to generate bus routes. Once the routes have been fixed, a sub-problem remains of allocating students to stops considering the capacity of the buses and the walkability constraints of the students. While the exact method solves small-scale problems, treating large-scale problems with the exact method becomes complex due to computational problems, a deficiency that the genetic algorithm can overcome. Results obtained from the proposed approach on 150 instances up to 250 stops show that the matheuristic algorithm provides better solutions in reasonable computational times with respect to benchmark algorithms.

Keywords: genetic algorithm, matheuristic, school bus routing problem, vehicle routing problem

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Authors: Parampal Kaur, Deepak Aggarwal

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In the computational Grid, fault tolerance is an imperative issue to be considered during job scheduling. Due to the widespread use of resources, systems are highly prone to errors and failures. Hence, fault tolerance plays a key role in the grid to avoid the problem of unreliability. Scheduling the task to the appropriate resource is a vital requirement in computational Grid. The fittest resource scheduling algorithm searches for the appropriate resource based on the job requirements, in contrary to the general scheduling algorithms where jobs are scheduled to the resources with best performance factor. The proposed method is to improve the fault tolerance of the fittest resource scheduling algorithm by scheduling the job in coordination with job replication when the resource has low reliability. Based on the reliability index of the resource, the resource is identified as critical. The tasks are scheduled based on the criticality of the resources. Results show that the execution time of the tasks is comparatively reduced with the proposed algorithm using real-time approach rather than a simulator.

Keywords: computational grid, fault tolerance, task replication, job scheduling

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Authors: Daniel Martin Fellows, Sean P. Walton, Jennifer Thompson, Oubay Hassan, Kevin Tinkham, Ella Quigley

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Structural integrity for cladding products is a key performance parameter, especially concerning fire performance. Cladding products such as PIR-based sandwich panels are tested rigorously, in line with industrial standards. Physical fire tests are necessary to ensure the customer's safety but can give little information about critical behaviours that can help develop new materials. Numerical modelling is a tool that can help investigate a fire's behaviour further by replicating the fire test. However, fire is an interdisciplinary problem as it is a chemical reaction that behaves fluidly and impacts structural integrity. An analysis using Computational Fluid Dynamics (CFD) and Finite Element Analysis (FEA) is needed to capture all aspects of a fire performance test. One method is a two-way coupling analysis that imports the updated changes in thermal data, due to the fire's behaviour, to the FEA solver in a series of iterations. In light of our recent work with Tata Steel U.K using a two-way coupling methodology to determine the fire performance, it has been shown that a program called FDS-2-Abaqus can make predictions of a BS 476 -22 furnace test with a degree of accuracy. The test demonstrated the fire performance of Tata Steel U.K Trisomet product, a Polyisocyanurate (PIR) based sandwich panel used for cladding. Previous works demonstrated the limitations of the current version of the program, the main limitation being the computational cost of modelling three Trisomet panels, totalling an area of 9 . The computational cost increases substantially, with the intention to scale up to an LPS 1181-1 test, which includes a total panel surface area of 200 .The FDS-2-Abaqus program is developed further within this paper to overcome this obstacle and better accommodate Tata Steel U.K PIR sandwich panels. The new developments aim to reduce the computational cost and error margin compared to experimental data. One avenue explored is a multi-scale approach in the form of Reduced Order Modeling (ROM). The approach allows the user to include refined details of the sandwich panels, such as the overlapping joints, without a computationally costly mesh size.Comparative studies will be made between the new implementations and the previous study completed using the original FDS-2-ABAQUS program. Validation of the study will come from physical experiments in line with governing body standards such as BS 476 -22 and LPS 1181-1. The physical experimental data includes the panels' gas and surface temperatures and mechanical deformation. Conclusions are drawn, noting the new implementations' impact factors and discussing the reasonability for scaling up further to a whole warehouse.

Keywords: fire testing, numerical coupling, sandwich panels, thermo fluids

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Authors: Janneth Gonzalez, Andrés Pinzon Velasco, Maria Angarita

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Astrocytes play an important role in various processes in the brain, including pathological conditions such as neurodegenerative diseases. Recent studies have shown that the increase in saturated fatty acids such as palmitic acid (PA) triggers pro-inflammatorypathways in the brain. The use of synthetic neurosteroids such as tibolone has demonstrated neuro-protective mechanisms. However, broad studies with a systemic point of view on the neurodegenerative role of PA and the neuro-protective mechanisms of tibolone are lacking. In this study, we performed the integration of multi-omic data (transcriptome and proteome) into a human astrocyte genomic scale metabolic model to study the astrocytic response during palmitate treatment. We evaluated metabolic fluxes in three scenarios (healthy, induced inflammation by PA, and tibolone treatment under PA inflammation). We also applied a control theory approach to identify those reactions that exert more control in the astrocytic system. Our results suggest that PA generates a modulation of central and secondary metabolism, showing a switch in energy source use through inhibition of folate cycle and fatty acid β‐oxidation and upregulation of ketone bodies formation. We found 25 metabolic switches under PA‐mediated cellular regulation, 9 of which were critical only in the inflammatory scenario but not in the protective tibolone one. Within these reactions, inhibitory, total, and directional coupling profiles were key findings, playing a fundamental role in the (de)regulation of metabolic pathways that may increase neurotoxicity and represent potential treatment targets. Finally, the overall framework of our approach facilitates the understanding of complex metabolic regulation, and it can be used for in silico exploration of the mechanisms of astrocytic cell regulation, directing a more complex future experimental work in neurodegenerative diseases.

Keywords: astrocytes, data integration, palmitic acid, computational model, multi-omics

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Authors: A. Mohammadi, M. Moghimi, S. Mohammadi

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Engineers need computational methods which could provide solutions less sensitive to the environmental effects, so the techniques should be used which take the uncertainty to account to control and minimize the risk associated with design and operation. In order to consider uncertainty in engineering problem, the optimization problem should be solved for a suitable range of the each uncertain input variable instead of just one estimated point. Using deterministic optimization problem, a large computational burden is required to consider every possible and probable combination of uncertain input variables. Several methods have been reported in the literature to deal with problems under uncertainty. In this paper, different methods presented and analyzed.

Keywords: uncertainty, Monte Carlo simulated, stochastic programming, scenario method

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Authors: Sarath Chandran Nair S, Srinivas Kodati, Vasudevan R, Asraff A. K

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Spacecrafts generally employ liquid propulsion for their attitude and orbital maneuvers or raising it from geo-transfer orbit to geosynchronous orbit. Liquid propulsion systems use either mono-propellant or bi-propellants for generating thrust. These propellants are generally stored in either spherical tanks or cylindrical tanks with spherical end domes. The propellant tanks are provided with a propellant acquisition system/propellant management device along with vanes and their conical mounting structure to ensure propellant availability in the outlet for thrust generation even under a low/zero-gravity environment. Slosh is the free surface oscillations in partially filled containers under external disturbances. In a spacecraft, these can be due to control forces and due to varying acceleration. Knowledge of slosh and its effect due to internals is essential for understanding its stability through control stability studies. It is mathematically represented by a pendulum-mass model. It requires parameters such as slosh frequency, damping, sloshes mass and its location, etc. This paper enumerates various numerical and experimental methods used for evaluating the slosh parameters required for representing slosh. Numerical methods like finite element methods based on linear velocity potential theory and computational fluid dynamics based on Reynolds Averaged Navier Stokes equations are used for the detailed evaluation of slosh behavior in one of the spacecraft propellant tanks used in an Indian space mission. Experimental studies carried out on a scaled-down model are also discussed. Slosh parameters evaluated by different methods matched very well and finalized their dispersion bands based on experimental studies. It is observed that the presence of internals such as propellant management devices, including conical support structure, alters slosh parameters. These internals also offers one order higher damping compared to viscous/ smooth wall damping. It is an advantage factor for the stability of slosh. These slosh parameters are given for establishing slosh margins through control stability studies and finalize the spacecraft control system design.

Keywords: control stability, propellant tanks, slosh, spacecraft, slosh spacecraft

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Authors: Taweechai Nuntawisuttiwong, Natasha Dejdumrong

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Newton-Lagrange Interpolations are widely used in numerical analysis. However, it requires a quadratic computational time for their constructions. In computer aided geometric design (CAGD), there are some polynomial curves: Wang-Ball, DP and Dejdumrong curves, which have linear time complexity algorithms. Thus, the computational time for Newton-Lagrange Interpolations can be reduced by applying the algorithms of Wang-Ball, DP and Dejdumrong curves. In order to use Wang-Ball, DP and Dejdumrong algorithms, first, it is necessary to convert Newton-Lagrange polynomials into Wang-Ball, DP or Dejdumrong polynomials. In this work, the algorithms for converting from both uniform and non-uniform Newton-Lagrange polynomials into Wang-Ball, DP and Dejdumrong polynomials are investigated. Thus, the computational time for representing Newton-Lagrange polynomials can be reduced into linear complexity. In addition, the other utilizations of using CAGD curves to modify the Newton-Lagrange curves can be taken.

Keywords: Lagrange interpolation, linear complexity, monomial matrix, Newton interpolation

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Authors: Young Kwon Yang, In Sung Kang, Jung Ha Hwang, Jin Chul Park

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The present study is a foundational study for performance improvements on isolation wards to prevent proliferation of secondary infection of infectious diseases such as SARS, H1N1, and MERS inside hospitals. Accordingly, the present study conducted an analysis of the effect of sealing mechanisms and filling of openings on ensuring air tightness performance in isolation wards as well as simulation on air currents in improved isolation wards. The study method is as follows. First, previous studies on aerial infection type and mechanism were reviewed, and the review results were utilized as basic data of analysis on simulation of air current. Second, national and international legislations and regulations in relation to isolation wards as well as case studies on developed nations were investigated in order to identify the problems in isolation wards in Korea and improvement plans. Third, construction and facility plans were compared and analyzed between general and isolation wards focusing on large general hospitals in Korea, thereby conducting comparison and analysis on the performance and effects of air-tightness of general and isolation wards through CFD simulations. The study results showed that isolation wards had better air-tightness performance than that of general wards.

Keywords: AII Room, air-borne infection, CFD, computational fluid dynamics

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Authors: Vatsal M. Patel, Navin B. Patel

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The present studies deal with the developing a series bearing a diphenyl ethers nucleus using structure-based drug design concept. A newer series of diphenyl ether based azetidinone namely N-(3-chloro-2-oxo-4-(3-phenoxyphenyl)azetidin-1-yl)-2-(substituted amino)acetamide (2a-j) have been synthesized by condensation of m-phenoxybenzaldehyde with 2-(substituted-phenylamino)acetohydrazide followed by the cyclisation of resulting Schiff base (1a-j) by conventional method as well as microwave heating approach as a part of an environmentally benign synthetic protocol. All the synthesized compounds were characterized by spectral analysis and were screened for in vitro antimicrobial, antitubercular and antiprotozoal activity. The compound 2f was found to be most active M. tuberculosis (6.25 µM) MIC value in the primary screening as well as this same derivative has been found potency against L. mexicana and T. cruzi with MIC value 2.09 and 6.69 µM comparable to the reference drug Miltefosina and Nifurtimox. To provide understandable evidence to predict binding mode and approximate binding energy of a compound to a target in the terms of ligand-protein interaction, all synthesized compounds were docked against an enoyl-[acyl-carrier-protein] reductase of M. tuberculosis (PDB ID: 4u0j). The computational studies revealed that azetidinone derivatives have a high affinity for the active site of enzyme which provides a strong platform for new structure-based design efforts. The Lipinski’s parameters showed good drug-like properties and can be developed as an oral drug candidate.

Keywords: antimycobacterial, antiprotozoal, azetidinone, diphenylether, docking, microwave

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Authors: Hidouri Sami, Aguili Taoufik

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We consider fast and accurate solutions of scattering problems by large perfectly conducting objects (PEC) formulated by an optimization of the Method of Auxiliary Sources (MAS). We present various techniques used to reduce the total computational cost of the scattering problem. The first technique is based on replacing the object by an array of finite number of small (PEC) object with the same shape. The second solution reduces the problem on considering only the half of the object.These two solutions are compared to results from the reference bibliography.

Keywords: method of auxiliary sources, scattering, large object, RCS, computational resources

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Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

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Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.

Keywords: drug design, anticancer, computational studies, DFT analysis

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Authors: Moncayo Donoso Miguelangel, Guevara Morales Johana, Kalenia Flores Kalenia, Barrera Avellaneda Luis Alejandro, Garzon Alvarado Diego Alexander

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In mammals, long bones are formed by ossification of a cartilage mold during early embryonic development, forming structures called secondary ossification centers (SOCs), a primary ossification center (POC) and growth plates. This last structure is responsible for long bone growth. During the femur growth, the morphology of the growth plate and the SOCs may vary during different developmental stages. So far there are no detailed morphological studies of the development process from embryonic to adult stages. In this work, we carried out a morphological characterization of femur development from embryonic period to adulthood in mice. 15, 17 and 19 days old embryos and 1, 7, 14, 35, 46 and 52 days old mice were used. Samples were analyzed by a computational approach, using 3D images obtained by micro-CT imaging. Results obtained in this study showed that femur, its growth plates and SOCs undergo morphological changes during different stages of development, including changes in shape, position and thickness. These variations may be related with a response to mechanical loads imposed for muscle development surrounding the femur and a high activity during early stages necessary to support the high growth rates during first weeks and years of development. This study is important to improve our knowledge about the ossification patterns on every stage of bone development and characterize the morphological changes of important structures in bone growth like SOCs and growth plates.

Keywords: development, femur, growth plate, mice

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Authors: Nabila Jaman, K. E. Hoque, S. Sawall, M. Ferdows

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Coronary artery disease (CAD) is one of the most lethal diseases of the cardiovascular diseases. Coronary arteries stenosis and bifurcation angles closely interact for myocardial infarction. We want to use computer-aided design model coupled with computational hemodynamics (CHD) simulation for detecting several types of coronary artery stenosis with different locations in an idealized model for identifying virtual fractional flow reserve (vFFR). The vFFR provides us the information about the severity of stenosis in the computational models. Another goal is that we want to imitate patient-specific computed tomography coronary artery angiography model for constructing our idealized models with different left anterior descending (LAD) and left circumflex (LCx) bifurcation angles. Further, we want to analyze whether the bifurcation angles has an impact on the creation of narrowness in coronary arteries or not. The numerical simulation provides the CHD parameters such as wall shear stress (WSS), velocity magnitude and pressure gradient (PGD) that allow us the information of stenosis condition in the computational domain.

Keywords: CAD, CHD, vFFR, bifurcation angles, coronary stenosis

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Authors: Hamza Rekab Djabri, Salah Daoud

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The present paper deals with the computational of structural and electronic properties of ThC and ThN compounds using density functional theory within generalized-gradient (GGA) apraximation and local density approximation (LDA). We employ the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the Lmtart code. We have used to examine structure parameter in eight different structures such as in NaCl (B1), CsCl (B2), ZB (B3), NiAs (B8), PbO (B10), Wurtzite (B4) , HCP (A3) βSn (A5) structures . The equilibrium lattice parameter, bulk modulus, and its pressure derivative were presented for all calculated phases. The calculated ground state properties are in good agreement with available experimental and theoretical results.

Keywords: DFT, GGA, LDA, properties structurales, ThC, ThN

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Authors: Sarwar Beg, Gajanand Sharma, O. P. Katare, Bhupinder Singh

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The current studies entail development of self-nano emulsifying drug delivery systems (SNEDDS) of rosuvastatin, employing rational QbD-based approach for enhancing its oral bioavailability. SNEDDS were prepared using the blend of lipidic and emulsifying excipients, i.e., Peceol, Tween 80, and Transcutol HP. The prepared formulations evaluated for in vitro drug release, ex vivo permeation, in situ perfusion studies and in vivo pharmacokinetic studies in rats, which demonstrated 3-4 fold improvement in biopharmaceutical performance of the developed formulations. Cytotoxicity studies using MTT assay and histopathological studies in intestinal cells revealed the lack of cytotoxicity and thereby safety and efficacy of the developed formulations.

Keywords: SNEDDS, bioavailability, solubility, Quality by Design (QbD)

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Authors: Elizabeth Stojanovski

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Associations between life events and various forms of cancers have been identified. The purpose of a recent random-effects meta-analysis was to identify studies that examined the association between adverse events associated with changes to financial status including decreased income and breast cancer risk. The same association was studied in four separate studies which displayed traits that were not consistent between studies such as the study design, location and time frame. It was of interest to pool information from various studies to help identify characteristics that differentiated study results. Two random-effects Bayesian meta-analysis models are proposed to combine the reported estimates of the described studies. The proposed models allow major sources of variation to be taken into account, including study level characteristics, between study variance, and within study variance and illustrate the ease with which uncertainty can be incorporated using a hierarchical Bayesian modelling approach.

Keywords: random-effects, meta-analysis, Bayesian, variation

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Authors: Nkrumak Micheal Atta Ofori

Abstract:

The Vocational System is a decentralized Studies System implemented in Ghana as vocation studies strategy for grassroot that focuses on providing individuals with the specific skills, knowledge, and training necessary for a particular trade, craft, profession, or occupation. This article asks how devolution of vocational studies to local level authorities produces responsive and accountable representation and sustainable vocational learning under the vocational Studies System. It focuses on two case studies: Asokore Mampong and Atwima kwanwoma Municipal. Then, the paper asks how senior high school are developing new material and social practices around the vocational studies System to rebuild their livelihoods and socio-economic wellbeing. Here, the article focusses on Kumasi District, drawing lessons for the two other cases. The article shows how the creation of representative groups under the Vocational Studies System provides the democratic space necessary for effective representation of community aspirations. However, due to elite capture, the interests of privilege few people are promoted. The state vocational training fails to devolve relevant and discretionary resources to local teachers and do not follow the prescribed policy processes of the Vocational Studies System. Hence, local teachers are unable to promote responsive and accountable representation. Rural communities continue to show great interest in the Vocational Studies System, but the interest is bias towards gaining access to vocational training schools for advancing studies. There is no active engagement of the locals in vocational training, and hence, the Vocational Studies System exists only to promote individual interest of communities. This article shows how ‘failed’ interventions can gain popular support for rhetoric and individual gains.

Keywords: vocational studies system, devolution of vocational studies, local-level authorities, senior high schools and vocational learning, community aspirations and representation

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Authors: Elizabeth Oyenike Abegunrin

Abstract:

This study is borne out of the dire need to improve the academic achievement of pupils in social studies. The paper attempted to reconcile the lacuna in teacher’s gender and primary school pupils’ achievement. With specific reference to Social Studies classroom, the aim of this study was to detail how pupils’ achievement is a function of the teacher’s gender as well as to establish the link (if any) between teacher’s gender and pupils’ educational achievement. The significance of this was to create gender-template standard for teachers, school owners, administrators and policy makers to follow in the course of engendering pupils’ achievement in Social Studies. By adopting a quasi-experimental research design, a sample of two hundred pupils was selected across five primary schools in Education District I, Lagos State and assigned to experimental and control groups. A 40-item Gender and Social Studies Achievement Test (GSSAT) was used to obtain data from the pupils. Having analyzed the data collected using Pearson Product Moment Correlation (PPMC), a reliability of 0.78 was obtained. Result revealed that teacher’s gender (male/female) had no significant effect on pupils’ achievement in Social Studies and that there was significant interaction effect of teacher’s commitment devoid of gender on the general education output of pupils in Social Studies. Taken together, the results revealed that there is a high degree correlation between teacher’s commitment and pupils academic achievement in social studies, and not gender-based. The study recommended that social studies teachers should re-assess their classroom instructional strategies and use more innovative instructional methods and techniques that will give the pupils equal opportunities to excel in social studies, rather than their gender differences.

Keywords: gender, academic achievement, social studies, primary school

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Authors: Garba Iliyasu, Lamaran Dattijo

Abstract:

Introduction: Ebola virus disease (EVD) is a disease of humans and other primates caused by Ebola viruses. The most widespread epidemic of EVD in history occurred recently in several West African countries. The burden and outcome of EVD in pregnant women remains uncertain. There are very few studies to date reporting on maternal and fetal outcomes among pregnant women with EVD, hence the justification for this comprehensive review of these published studies. Methods: Published studies in English that reported on maternal and or fetal outcome among pregnant women with EVD up to May 2016 were searched in electronic databases (Google Scholar, Medline, Embase, PubMed, AJOL, and Scopus). Studies that did not satisfy the inclusion criteria were excluded. We extracted the following variables from each study: geographical location, year of the study, settings of the study, participants, maternal and fetal outcome.Result: There were 12 studies that reported on 108 pregnant women and 110 fetal outcomes. Six of the studies were case reports, 3 retrospective studies, 2 cross-sectional studies and 1 was a technical report. There were 91(84.3%) deaths out of the 108 pregnant women, while only 1(0.9%) fetal survival was reported out of 110. Survival rate among the 15 patients that had spontaneous abortion/stillbirth or induced delivery was 100%. Conclusion: There was a poor maternal and fetal outcome among pregnant women with EVD, and fetal evacuation significantly improves maternal survival.

Keywords: Africa, ebola, maternofetal, outcome

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Authors: Keaghan Brown

Abstract:

The prioritization of drug resistance mutations impacting protein folding or protein-drug and protein-DNA interactions within macromolecular systems is critical to the success of treatment regimens. With a continual increase in computational tools to assess these impacts, the need for scalability and reproducibility became an essential component of computational analysis and experimental research. Here it introduce a bioinformatics pipeline that combines several structural analysis tools in a simplified workflow, by optimizing the present computational hardware and software to automatically ease the flow of data transformations. Utilizing preestablished software tools, it was possible to develop a pipeline with a set of pre-defined functions that will automate mutation introduction into the HIV-1 Integrase protein structure, calculate the gain and loss of polar interactions and calculate the change in energy of protein fold. Additionally, an automated molecular dynamics analysis was implemented which reduces the constant need for user input and output management. The resulting pipeline, Automated Mutation Introduction and Analysis (AMIA) is an open source set of scripts designed to introduce and analyse the effects of mutations on the static protein structure as well as the results of the multi-conformational states from molecular dynamic simulations. The workflow allows the user to visualize all outputs in a user friendly manner thereby successfully enabling the prioritization of variant systems for experimental validation.

Keywords: automated workflow, variant prioritization, drug resistance, HIV Integrase

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