Search results for: implicit coupling algorithm

Authors: Itissam Abuiziah

Abstract:

In several hydraulic systems, it is necessary to calculate the head losses which depend on the resistance flow friction factor in Darcy equation. Computing the resistance friction is based on implicit Colebrook-White equation which is considered as the standard for the friction calculation, but it needs high computational cost, therefore; several explicit approximation methods are used for solving an implicit equation to overcome this issue. It follows that the relative error is used to determine the most accurate method among the approximated used ones. Steel, cast iron and polyethylene pipe materials investigated with practical diameters ranged from 0.1m to 2.5m and velocities between 0.6m/s to 3m/s. In short, the results obtained show that the suitable method for some cases may not be accurate for other cases. For example, when using steel pipe materials, Zigrang and Silvester's method has revealed as the most precise in terms of low velocities 0.6 m/s to 1.3m/s. Comparatively, Halland method showed a less relative error with the gradual increase in velocity. Accordingly, the simulation results of this study might be employed by the hydraulic engineers, so they can take advantage to decide which is the most applicable method according to their practical pipe system expectations.

Keywords: Colebrook–White, explicit equation, friction factor, hydraulic resistance, implicit equation, Reynolds numbers

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Authors: K. D. Chandrasekhar, H. C. Wu, D. J. Hsieh, B. J. Song, J. -Y. Lin, J. L. Her, L. Z. Deng, M. Gooch, C. W. Chu, H. D. Yang

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Stress-mediated coupling of electrical and magnetic dipoles in a single phase multiferroic is rare. Pb₂MnO₄ belong to multi-piezo crystal class with the space group P⁻42₁

Keywords: multiferroic, multipiezo, Pb₂MnO₄, spin-flip

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Authors: J. P. Chollom, G. M. Kumleng, S. Longwap

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The search for higher order A-stable linear multi-step methods has been the interest of many numerical analysts and has been realized through either higher derivatives of the solution or by inserting additional off step points, supper future points and the likes. These methods are suitable for the solution of stiff differential equations which exhibit characteristics that place a severe restriction on the choice of step size. It becomes necessary that only methods with large regions of absolute stability remain suitable for such equations. In this paper, high order block implicit multi-step methods of the hybrid form up to order twelve have been constructed using the multi-step collocation approach by inserting one or more off step points in the multi-step method. The accuracy and stability properties of the new methods are investigated and are shown to yield A-stable methods, a property desirable of methods suitable for the solution of stiff ODE’s. The new High Order Block Implicit Multistep methods used as block integrators are tested on stiff differential systems and the results reveal that the new methods are efficient and compete favourably with the state of the art Matlab ode23 code.

Keywords: block linear multistep methods, high order, implicit, stiff differential equations

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Authors: Siqi Qiu, Yijian Zheng, Xin Guo Ming

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In many reliability and risk analysis, failures of components are supposed to be independent. However, in reality, the ignorance of failure dependencies among components may render the results of reliability and risk analysis incorrect. There are two principal ways to incorporate failure dependencies in system reliability and risk analysis: implicit and explicit methods. In the implicit method, failure dependencies can be modeled by joint probabilities, correlation values or conditional probabilities. In the explicit method, certain types of dependencies can be modeled in a fault tree as mutually independent basic events for specific component failures. In this paper, explicit and implicit methods based on BDD will be proposed to evaluate the reliability of systems considering failure dependencies. The obtained results prove the equivalence of the proposed implicit and explicit methods. It is found that the consideration of failure dependencies decreases the reliability of systems. This observation is intuitive, because more components fail due to failure dependencies. The consideration of failure dependencies helps designers to reduce the dependencies between components during the design phase to make the system more reliable.

Keywords: reliability assessment, risk assessment, failure dependencies, binary decision diagram

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Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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Authors: Shengbiao Wu, Weihua Cao, Min Wu, Can Liu

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This paper presents an intelligent tuning method of microwave filter based on complex neural network and improved space mapping. The tuning process consists of two stages: the initial tuning and the fine tuning. At the beginning of the tuning, the return loss of the filter is transferred to the passband via the error of phase. During the fine tuning, the phase shift caused by the transmission line and the higher order mode is removed by the curve fitting. Then, an Cauchy method based on the admittance parameter (Y-parameter) is used to extract the coupling matrix. The influence of the resonant cavity loss is eliminated during the parameter extraction process. By using processed data pairs (the amount of screw variation and the variation of the coupling matrix), a tuning model is established by the complex neural network. In view of the improved space mapping algorithm, the mapping relationship between the actual model and the ideal model is established, and the amplitude and direction of the tuning is constantly updated. Finally, the tuning experiment of the eight order coaxial cavity filter shows that the proposed method has a good effect in tuning time and tuning precision.

Keywords: microwave filter, scattering parameter, coupling matrix, intelligent tuning

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Authors: Navneet Dabra, Jasbir S. HUndal

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Hetero-structured nano-composite thin film of Ba0.5Sr0.5TiO3/Bi0.9La0.1Fe0.9Mn0.1O3 (BST/BLFM) has been prepared by chemical solution deposition method with various BST to BLFM thickness ratios. These films have been deposited over on p-type Si (100) substrate. These samples exhibited low leakage current, large grain size and uniform distribution of particles. The maximum remanent polarization (Pr) was achieved in the heterostructures with thickness ratio of 2.65. The dielectric tenability, electric hysteresis (P-E), ME coupling coefficient, magnetic hysteresis (M-H), ferromagnetic exchange interaction and magnetoelectric measurements were carried out. Field Emission Scanning Electron Microscopy has been employed to investigate the surface morphology of these heterostructured nano-composite films.

Keywords: magnetoelectric, Schottky emission, interface coupling, dielectric tenability, electric hysteresis (P-E), ME coupling coefficient, magnetic hysteresis (M-H)

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Authors: Ming-Chu Yin, Ping-An Du

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The shielding ability of a shielding cavity is affected greatly by its resonances, which include resonance modes and frequencies. The equivalent circuit method and numerical method of transmission line matrix (TLM) are used to analyze the effect of aperture-cavity coupling on electromagnetic resonances of a cavity with an aperture in this paper. Both theoretical and numerical results show that the resonance modes of a shielding cavity with an aperture can be considered as the combination of cavity and aperture inherent resonance modes with resonance frequencies shifting, and the reason of this shift is aperture-cavity coupling. Because aperture sizes are important parameters to aperture-cavity coupling, variation rules of electromagnetic resonances of a shielding cavity with its aperture sizes are given, which will be useful for the design of shielding cavities.

Keywords: aperture-cavity coupling, equivalent circuit method, resonances, shielding equipment

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Authors: Gaohuizi Guo, Ning Zhang

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Firefly algorithm (FA) and Sine Cosine algorithm (SCA) are two very popular and advanced metaheuristic algorithms. However, these algorithms applied to multi-objective optimization problems have some shortcomings, respectively, such as premature convergence and limited exploration capability. Combining the privileges of FA and SCA while avoiding their deficiencies may improve the accuracy and efficiency of the algorithm. This paper proposes a hybridization of FA and SCA algorithms, named multi-objective firefly-sine cosine algorithm (MFA-SCA), to develop a more efficient meta-heuristic algorithm than FA and SCA.

Keywords: firefly algorithm, hybrid algorithm, multi-objective optimization, sine cosine algorithm

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Authors: Safeer Hussain Khan

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In this paper, we introduce a two-step iterative algorithm to prove a strong convergence result for approximating common fixed points of three contractive-like operators. Our algorithm basically generalizes an existing algorithm..Our iterative algorithm also contains two famous iterative algorithms: Mann iterative algorithm and Ishikawa iterative algorithm. Thus our result generalizes the corresponding results proved for the above three iterative algorithms to a class of more general operators. At the end, we remark that nothing prevents us to extend our result to the case of the iterative algorithm with error terms.

Keywords: contractive-like operator, iterative algorithm, fixed point, strong convergence

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Authors: Sun Li-Ping, Zhu Jian-Xun, Liu Sheng-Nan

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In order to study the performance of dynamic positioning system during S-lay operations, dynamic positioning system is simulated with the hull-stinger-pipe coupling effect. The roller of stinger is simulated by the generalized elastic contact theory. The stinger is composed of Morrison members. Force on pipe is calculated by lumped mass method. Time domain of fully coupled barge model is analyzed combining with PID controller, Kalman filter and allocation of thrust using Sequential Quadratic Programming method. It is also analyzed that the effect of hull wave frequency motion on pipe-stinger coupling force and dynamic positioning system. Besides, it is studied that how S-lay operations affect the dynamic positioning accuracy. The simulation results are proved to be available by checking pipe stress with API criterion. The effect of heave and yaw motion cannot be ignored on hull-stinger-pipe coupling force and dynamic positioning system. It is important to decrease the barge’s pitch motion and lay pipe in head sea in order to improve safety of the S-lay installation and dynamic positioning.

Keywords: S-lay operation, dynamic positioning, coupling motion, time domain, allocation of thrust

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Authors: Justine McKay

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Implicit Bias and its impact on the schooling experience of racial minorities with ADHD is significant. ADHD has become a globally diagnosed disorder. The lack of an objective diagnostic tool for ADHD has created controversy over the disease and its validity. ADHD is referred to as a social construct or a suburban problem related to active white boys who disrupt classrooms. The subjectivity of an ADHD diagnosis and the diagnostic process is based on norm-referenced checklists of behaviours completed by the student, caregiver, teachers, clinicians, and other community members. Teachers' perceptions of classroom behaviours are influenced by implicit bias related to race and socioeconomic status. The same behaviours displayed by white and marginalized or low-income students are perceived differently. The white student is perceived to be struggling academically and needing support, while the marginalized or lower-income student's behaviour is seen as disruptive or criminal. The presence of teacher implicit bias results in the inequity of diagnosis, and academic support, which has long-term implications for these students. The subjectivity of the diagnostic process socially reproduces the systemic injustice of opportunity for marginalized youth within the education system.

Keywords: ADHD, education, equity, implicit bias, subjectivity

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Authors: Cory A. Logston

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It is imperative researchers continue to explore every transformative strategy to increase empathy and awareness of racial bias. Racism is a social and political concept that uses stereotypical ideology to highlight racial inequities. Everyone has biases they may not be aware of toward disparate out-groups. There is some form of racism in every profession; doctors, lawyers, and teachers are not immune. There have been numerous successful and unsuccessful strategies to motivate and transform an individual’s unconscious biased attitudes. One method designed to induce a transformative experience and identify implicit bias is virtual reality (VR). VR is a technology designed to transport the user to a three-dimensional environment. In a virtual reality simulation, the viewer is immersed in a realistic interactive video taking on the perspective of a Black man. The viewer as the character experiences discrimination in various life circumstances growing up as a child into adulthood. For instance, the prejudice felt in school, as an adolescent encountering the police and false accusations in the workplace. Current research suggests that an immersive VR simulation can enhance self-awareness and become a transformative learning experience. This study uses virtual reality immersion and transformative learning theory to create empathy and identify any unintentional racial bias. Participants, White teachers, will experience a VR immersion to create awareness and identify implicit biases regarding Black students. The desired outcome provides a springboard to reconceptualize their own implicit bias. Virtual reality is gaining traction in the research world and promises to be an effective tool in the transformative learning process.

Keywords: empathy, implicit bias, transformative learning, virtual reality

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Authors: Aymen Laadhari, Gábor Székely

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This paper is concerned with the development of a fully implicit and purely Eulerian fluid-structure interaction method tailored for the modeling of the large deformations of elastic membranes in a surrounding Newtonian fluid. We consider a simplified model for the mechanical properties of the membrane, in which the surface strain energy depends on the membrane stretching. The fully Eulerian description is based on the advection of a modified surface tension tensor, and the deformations of the membrane are tracked using a level set strategy. The resulting nonlinear problem is solved by a Newton-Raphson method, featuring a quadratic convergence behavior. A monolithic solver is implemented, and we report several numerical experiments aimed at model validation and illustrating the accuracy of the presented method. We show that stability is maintained for significantly larger time steps.

Keywords: finite element method, implicit, level set, membrane, Newton method

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Authors: Rajendra Singh, Krishna Mondal, Chandranath Chatterjee

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The water, energy, and food (WEF) nexus describes the interconnectedness of these three essential elements of human life. Each of these three sectors depends on the others. India's expanding population, urbanization, and industrialization make WEF nexus management difficult. Coupling and coordination degrees can be used as indicators of a complex system's level of sustainable development. Thus, coupling and coordination of WEF sectors in India are essential for achieving Sustainable Development Goals (SDGs) 2 (zero hunger), 6 (clean water and sanitation), and 7 (affordable and clean energy). This study used a newly developed WEF nexus model and the concept of coupling coordination degree model to examine the coupling and coordination degrees of the WEF nexus at India's sub-national scale (States/Union Territories (UTs)) for the years 2011 and 2021. Results indicate that the WEF nexus coupling degree was reasonably stable among the Indian States/UTs in both years, with all having a coupling degree above 0.90, indicating high-quality coupling. However, the degree of coordination varied spatially and temporally from ‘primary development’ to ‘quality development’ for the Indian States/UTs. In 2021, it went from 53% to 14% intermediate development and 44% to 83% good development compared to 2011. Most Indian States/UTs developed SDG2 more than SDG6 and SDG7. This study also suggests that most States/UTs must implement WEF-related policies and programmes effectively to achieve quality coordinated WEF nexus development. This study may help administrators and policymakers identify States/UTs that need more attention to implement existing or new policies for achieving SDGs 2, 6, and 7.

Keywords: WEF nexus model, Pardee-RAND WEF nexus, sustainable development, policy

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Authors: Azadeh Jafari, Robert G. Owens

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In this study, a geometrical multiscale approach which means coupling together the 2-D Navier-Stokes equations, constitutive equations and 0-D lumped parameter models is investigated. A multiscale approach, suggest a natural way of coupling detailed local models (in the flow domain) with coarser models able to describe the dynamics over a large part or even the whole cardiovascular system at acceptable computational cost. In this study we introduce a new velocity correction scheme to decouple the velocity computation from the pressure one. To evaluate the capability of our new scheme, a comparison between the results obtained with Neumann outflow boundary conditions on the velocity and Dirichlet outflow boundary conditions on the pressure and those obtained using coupling with the lumped parameter model has been performed. Comprehensive studies have been done based on the sensitivity of numerical scheme to the initial conditions, elasticity and number of spectral modes. Improvement of the computational algorithm with stable convergence has been demonstrated for at least moderate Weissenberg number. We comment on mathematical properties of the reduced model, its limitations in yielding realistic and accurate numerical simulations, and its contribution to a better understanding of microvascular blood flow. We discuss the sophistication and reliability of multiscale models for computing correct boundary conditions at the outflow boundaries of a section of the cardiovascular system of interest. In this respect the geometrical multiscale approach can be regarded as a new method for solving a class of biofluids problems, whose application goes significantly beyond the one addressed in this work.

Keywords: geometrical multiscale models, haemorheology model, coupled 2-D navier-stokes 0-D lumped parameter modeling, computational fluid dynamics

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Authors: Talat Baran

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The Suzuki C(sp2)-C(sp2) coupling reaction is considered to be one of the best ways for the synthesis of biaryl compounds. There are many studies reporting the catalytic performance of palladium catalyst in Suzuki coupling reactions. Natural biopolymer (such as zeolite, carbon, silica, and chitosan) supporting catalysts have been lately attracted interest because of their low-cost, nontoxicity, and eco-friendliness. One of the most important natural biopolymer is cellulose, which is widely considered as an eco-friendly biopolymer due to its biodegradable, non-toxic and renewable nature. In this study, (1) cellulose supported Pd(II) catalyst was synthesized (2) its chemical structure was characterized by FT-IR, SEM/EDAX, XRD, TG-DTG, ICP-OES techniques (3) to investigate the performance of the catalyst in Suzuki coupling reactions by using microwave irradiation technique (4) reusability of the catalyst was done under optimum conditions. This cellulose supported Pd(II) catalyst exhibited high selectivity and efficiency in Suzuki coupling reactions under mild conditions (50°C). High TON and TOF values were recorded for the catalyst. Also, the reusability tests showed the catalysts could be used for several times in consequence of reusability tests.

Keywords: palladium, cellulose, Schiff base, reusability

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Authors: M. I. Abdelhamid, A. O. Ghallab, R. S. Ettouney, M. A. El-Rifai

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An optimization scheme based on COM server is suggested for communication between Genetic Algorithm (GA) toolbox of MATLAB and Aspen HYSYS. The structure and details of the proposed framework are discussed. The power of the developed scheme is illustrated by its application to the optimization of a recently developed natural gas liquefaction process in which Aspen HYSYS was used for minimization of the power consumption by optimizing the values of five operating variables. In this work, optimization by coupling between the GA in MATLAB and Aspen HYSYS model of the same process using the same five decision variables enabled improvements in power consumption by 3.3%, when 77% of the natural gas feed is liquefied. Also on inclusion of the flow rates of both nitrogen and carbon dioxide refrigerants as two additional decision variables, the power consumption decreased by 6.5% for a 78% liquefaction of the natural gas feed.

Keywords: stranded gas liquefaction, genetic algorithm, COM server, single nitrogen expansion, carbon dioxide pre-cooling

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Authors: Mahtab Makaremi Masouleh, Günter Wozniak

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This work is part of a major research project concerning the design of a light temporary installable textile flood control structure. The motivation for this work is the great need of applying light structures for the protection of coastal areas from detrimental effects of rapid water runoff. The prime objective of the study is the numerical analysis of the interaction among free surface water flow and slender shaped pliable structures, playing a key role in safety performance of the intended system. First, the behavior of down scale membrane is examined under hydrostatic pressure by the Abaqus explicit solver, which is part of the finite element based commercially available SIMULIA software. Then the procedure to achieve a stable and convergent solution for strongly coupled media including fluids and structures is explained. A partitioned strategy is imposed to make both structures and fluids be discretized and solved with appropriate formulations and solvers. In this regard, finite element method is again selected to analyze the structural domain. Moreover, computational fluid dynamics algorithms are introduced for solutions in flow domains by means of a commercial package of Star CCM+. Likewise, SIMULIA co-simulation engine and an implicit coupling algorithm, which are available communication tools in commercial package of the Star CCM+, enable powerful transmission of data between two applied codes. This approach is discussed for two different cases and compared with available experimental records. In one case, the down scale membrane interacts with open channel flow, where the flow velocity increases with time. The second case illustrates, how the full scale flexible flood barrier behaves when a massive flotsam is accelerated towards it.

Keywords: finite element formulation, finite volume algorithm, fluid-structure interaction, light pliable structure, VOF multiphase model

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Authors: Abdullah Eqal Al Mazrooei

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In this paper, we introduce a mathematical algorithm which is used for estimating the states in the bilinear systems. This algorithm uses a special linearization of the second-order term by using the best available information about the state of the system. This technique makes our algorithm generalizes the well-known Kalman estimators. The system which is used here is of the bilinear class, the evolution of this model is linear-bilinear in the state of the system. Our algorithm can be used with linear and bilinear systems. We also here introduced a real application for the new algorithm to prove the feasibility and the efficiency for it.

Keywords: estimation algorithm, bilinear systems, Kakman filter, second order linearization

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Authors: Salah R. Al Zaidee, Ali S. Mahdi

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Except for simple problems of statically determinate structures, optimum design problems in structural engineering have implicit objective functions where structural analysis and design are essential within each searching loop. With these implicit functions, the structural engineer is usually enforced to write his/her own computer code for analysis, design, and searching for optimum design among many feasible candidates and cannot take advantage of available software for structural analysis, design, and searching for the optimum solution. The meta-model is a regression model used to transform an implicit objective function into objective one and leads in turn to decouple the structural analysis and design processes from the optimum searching process. With the meta-model, well-known software for structural analysis and design can be used in sequence with optimum searching software. In this paper, the meta-model has been used to develop an explicit objective function for plane steel frames subjected to dead, live, and seismic forces. Frame topology is assumed as predefined based on architectural and functional requirements. Columns and beams sections and different connections details are the main design variables in this study. Columns and beams are grouped to reduce the number of design variables and to make the problem similar to that adopted in engineering practice. Data for the implicit objective function have been generated based on analysis and assessment for many design proposals with CSI SAP software. These data have been used later in SPSS software to develop a pure quadratic nonlinear regression model for the explicit objective function. Good correlations with a coefficient, R², in the range from 0.88 to 0.99 have been noted between the original implicit functions and the corresponding explicit functions generated with meta-model.

Keywords: meta-modal, objective function, steel frames, seismic analysis, design

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Authors: Askar Sabet, Abdolrasoul Fakhraee, Motahahre Ramezanpour, Noorallah Alipour

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An efficient and green method for oxidation of thiols to the corresponding disulfides is reported using ionic liquid [HSO3N(C2H4OSO3H)3] in the presence of free nano-Fe2O3 at 60°C. Ionic liquid is selective oxidant for S-S Coupling variety aliphatic and aromatic of thiols to corresponding disulfide in the presence of free nano-Fe2O3 as recoverable catalyst. Reaction has been performed in methanol as an inexpensive solvent. This reaction is clean and easy work-up with no side reaction.

Keywords: thiol, disulfide, ionic liquid, free nano-Fe2O3, oxidation, coupling

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Authors: Kun Chen, Yan Wang, Yangyu Zhao, Shufang Li, Lian Chen, Xiaoyue Guo, Jue Zhang, Jing Fang

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The coupling strength between uterine electromyography (UEMG) and Fetal heart rate (FHR) signals during peripartum reflects the fetal biophysical activities. Therefore, UEMG-FHR coupling characterization is instructive in assessing placenta function. This study introduced a physiological marker named elevated frequency of UEMG-FHR coupling (E-UFC) and explored its predictive value for pregnancies complicated by pre-eclampsia and small for gestational age (SGA). Placental insufficiency patients (n=12) and healthy volunteers (n=24) were recruited and participated. UEMG and FHR were recorded non-invasively by a trans-abdominal device in women at term with singleton pregnancy (32-37 weeks) from 10:00 pm to 8:00 am. The product of the wavelet coherence and the wavelet cross-spectral power between UEMG and FHR was used to weight these two effects in order to quantify the degree of the UEMG-FHR coupling. E-UFC was exacted from the resultant spectrogram by calculating the mean value of the high-coherence (r > 0.5) frequency band. Results showed the high-coherence between UEMG and FHR was observed in the frequency band (1/512-1/16Hz). In addition, E-UFC in placental insufficiency patients was weaker compared to healthy controls (p < 0.001) at group level. These findings suggested the proposed approach could be used to quantitatively characterize the fetal biophysical activities, which is beneficial for early detection of placental insufficiency and reduces the occurrence of adverse pregnancy.

Keywords: uterine electromyography, fetal heart rate, coupling analysis, wavelet analysis

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Authors: Sharad Singh, Ajay Kumar Sinha

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Coupled dampers like viscoelastic-frictional dampers for supplemental damping are a newer technique. In this paper, innovative Visco-frictional damping models have been presented and investigated. This paper attempts to couple frictional and fluid viscous dampers into a single unit of supplemental dampers. Visco-frictional damping model is developed by series and parallel coupling of frictional and fluid viscous dampers using Maxwell and Kelvin-Voigat models. The time analysis has been performed using numerical simulation on an SDOF system with varying fundamental periods, subject to a set of 12 ground motions. The simulation was performed using the direct time integration method. MATLAB programming tool was used to carry out the numerical simulation. The response behavior has been analyzed for the varying time period and added damping. This paper compares the response reduction behavior of the two modes of coupling. This paper highlights the performance efficiency of the suggested damping models. It also presents a mathematical modeling approach to visco-frictional dampers and simultaneously suggests the suitable mode of coupling between the two sub-units.

Keywords: hysteretic damping, Kelvin model, Maxwell model, parallel coupling, series coupling, viscous damping

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Authors: Manjusha C. Padole, Parag A. Deshpande

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Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

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Authors: Dahia Chibouti, Benoit Trouette, Eric Chenier

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With the development of micro-electro-mechanical systems (MEMS), understanding fluid flow and heat transfer at the micrometer scale is crucial. In the case where the flow characteristic length scale is narrowed to around ten times the mean free path of gas molecules, the classical fluid mechanics and energy equations are still valid in the bulk flow, but particular attention must be paid to the gas/solid interface boundary conditions. Indeed, in the vicinity of the wall, on a thickness of about the mean free path of the molecules, called the Knudsen layer, the gas molecules are no longer in local thermodynamic equilibrium. Therefore, macroscopic models based on the continuity of velocity, temperature and heat flux jump conditions must be applied at the fluid/solid interface to take this non-equilibrium into account. Although these macroscopic models are widely used, the assumptions on which they depend are not necessarily verified in realistic cases. In order to get rid of these assumptions, simulations at the molecular scale are carried out to study how molecule interaction with walls can change the fluid flow and heat transfers at the vicinity of the walls. The developed approach is based on a kind of heterogeneous multi-scale method: micro-domains overlap the continuous domain, and coupling is carried out through exchanges of information between both the molecular and the continuum approaches. In practice, molecular dynamics describes the fluid flow and heat transfers in micro-domains while the Navier-Stokes and energy equations are used at larger scales. In this framework, two kinds of micro-simulation are performed: i) in bulk, to obtain the thermo-physical properties (viscosity, conductivity, ...) as well as the equation of state of the fluid, ii) close to the walls to identify the relationships between the slip velocity and the shear stress or between the temperature jump and the normal temperature gradient. The coupling strategy relies on an implicit formulation of the quantities extracted from micro-domains. Indeed, using the results of the molecular simulations, a Bayesian regression is performed in order to build continuous laws giving both the behavior of the physical properties, the equation of state and the slip relationships, as well as their uncertainties. These latter allow to set up a learning strategy to optimize the number of micro simulations. In the present contribution, the first results regarding this coupling associated with the learning strategy are illustrated through parametric studies of convergence criteria, choice of basis functions and noise of input data. Anisothermic flows of a Lennard Jones fluid in micro-channels are finally presented.

Keywords: multi-scale, microfluidics, micro-channel, hybrid approach, coupling

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Authors: Zekun Lin, Xun Li

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Silicon photonics has gained much interest and extensive research for a promising aspect for fabricating compact, high-speed and low-cost photonic devices compatible with complementary metal-oxide-semiconductor (CMOS) process. Despite the remarkable progress made on the development of silicon photonics, high-performance, cost-effective, and reliable silicon laser sources are still missing. In this work, we present a 1550 nm III-V/silicon laser design with stable single-mode lasing property and robust and high-efficiency vertical coupling. The InP cavity consists of two uniform Bragg grating sections at sides for mode selection and feedback, as well as a central second-order grating for surface emission. A grating coupler is etched on the SOI waveguide by which the light coupling between the parallel III-V and SOI is reached vertically rather than by evanescent wave coupling. Laser characteristic is simulated and optimized by the traveling-wave model (TWM) and a Green’s function analysis as well as a 2D finite difference time domain (FDTD) method for the coupling process. The simulation results show that single-mode lasing with SMSR better than 48dB is achievable, and the threshold current is less than 15mA with a slope efficiency of around 0.13W/A. The coupling efficiency is larger than 42% and possesses a high tolerance with less than 10% reduction for 10 um horizontal or 15 um vertical dislocation. The design can be realized by standard flip-chip bonding techniques without co-fabrication of III-V and silicon or precise alignment.

Keywords: III-V/silicon integration, silicon photonics, single mode laser, vertical coupling

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Authors: R. B. Mishra, Sudhakar Tripathi

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In this paper, the cable model of dendrites have been considered. The dendrites are cylindrical cables of various segments having variable length and reducing radius from start point at synapse and end points. For a particular event signal being received by a neuron in response only some dendrite are active at a particular instance. Initial current signals with different current flows in dendrite are assumed. Due to overlapping and coupling of active dendrite, they induce currents in the dendrite segments of each other at a particular instance. But how these currents are induced in the various segments of active dendrites due to coupling between these dendrites, It is not presented in the literature. Here the paper presents a model for induced currents in active dendrite segments due to mutual coupling at the starting instance of an activity in dendrite. The model is as discussed further.

Keywords: currents, dendrites, induction, simulation

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Authors: Asabe Ahmad Tijani, Y. A. Yahaya

Abstract:

The paper considers the derivation of implicit Adams-Moulton type method, with k=4 and 5. We adopted the method of interpolation and collocation of power series approximation to generate the continuous formula which was evaluated at off-grid and some grid points within the step length to generate the proposed block schemes, the schemes were investigated and found to be consistent and zero stable. Finally, the methods were tested with numerical experiments to ascertain their level of accuracy.

Keywords: Adam-Moulton Type (AMT), off-grid, block method, consistent and zero stable

Procedia PDF Downloads 455

Authors: Qian Zhang, Dongkai Shen, Yan Shi

Abstract:

A new mechanical ventilator with automatic secretion clearance function can improve the secretion clearance safely and efficiently. However, in recent modeling studies on various mechanical ventilators, it was considered that human had one lung, and the coupling effect of double lungs was never illustrated. In this paper, to expound the coupling effect of double lungs, a mathematical model of a ventilation system of a bi-level positive airway pressure (BiPAP) controlled ventilator with secretion clearance was set up. Moreover, an experimental study about the mechanical ventilation system of double lungs on BiPAP ventilator was conducted to verify the mathematical model. Finally, the coupling effect of double lungs of the mathematical ventilation was studied by simulation and orthogonal experimental design. This paper adds to previous studies and can be referred to optimization methods in medical researches.

Keywords: double lungs, coupling effect, secretion clearance, orthogonal experimental design

Procedia PDF Downloads 575