Search results for: parameter interactions

Authors: Gurjeet Singh, M. K. Pradhan, Ajay Verma

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The plastic industry plays very important role in the economy of any country. It is generally among the leading share of the economy of the country. Since metals and their alloys are very rarely available on the earth. So to produce plastic products and components, which finds application in many industrial as well as household consumer products is beneficial. Since 50% plastic products are manufactured by injection moulding process. For production of better quality product, we have to control quality characteristics and performance of the product. The process parameters plays a significant role in production of plastic, hence the control of process parameter is essential. In this paper the effect of the parameters selection on injection moulding process has been described. It is to define suitable parameters in producing plastic product. Selecting the process parameter by trial and error is neither desirable nor acceptable, as it is often tends to increase the cost and time. Hence optimization of processing parameter of injection moulding process is essential. The experiments were designed with Taguchi’s orthogonal array to achieve the result with least number of experiments. Here Plastic material polypropylene is studied. Tensile strength test of material is done on universal testing machine, which is produced by injection moulding machine. By using Taguchi technique with the help of MiniTab-14 software the best value of injection pressure, melt temperature, packing pressure and packing time is obtained. We found that process parameter packing pressure contribute more in production of good tensile plastic product.

Keywords: injection moulding, tensile strength, poly-propylene, Taguchi

Procedia PDF Downloads 251

Authors: Nadia Ezzat Al-Kirbasee, Ahlam Hussein Hassan, Shatha Raheem Helal Alhimidi, Doaa Ezzat Al-Kirbasee, Muhsen Abood Muhsen Al-Ibadi

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Through DFT/QTAIM calculations, we have provided new insights into the nature of the M-M, M-H, M-O, and M-C bonds of the (Cp*Ru)n(Cp*Os)3−n(μ3-O)2(μ-H)(Cp* = η5-C5Me5, n= 3,2,1,0). The topological analysis of the electron density reveals important details of the chemical bonding interactions in the clusters. Calculations confirm the absence of bond critical points (BCP) and the corresponding bond paths (BP) between Ru-Ru, Ru-Os, and Os-Os. The position of bridging hydrides and Oxo atoms coordinated to Ru-Ru, Ru-Os, and Os-Os determines the distribution of the electron densities and which strongly affects the formation of the bonds between these transition metal atoms. On the other hand, the results confirm that the four clusters contain a 6c–12e and 4c–2e bonding interaction delocalized over M3(μ-H)(μ-O)2 and M3(μ-H), respectively, as revealed by the non-negligible delocalization indexes calculations. The small values for electron density ρ(b) above zero, together with the small values, again above zero, for laplacian ∇2ρ(b) and the small negative values for total energy density H(b) are shown by the Ru-H, Os-H, Ru-O, and Os-O bonds in the four clusters are typical of open shell interactions. Also, the topological data for the bonds between Ru and Os atoms with the C atoms of the pentamethylcyclopentadienyl (Cp*) ring ligands are basically similar and show properties very consistent with open shell interactions in the QTAIM classification.

Keywords: metal-metal and metal-ligand interactions, organometallic complexes, topological analysis, DFT and QTAIM analyses

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Authors: Cheng Zhang, James Marco, Walid Allafi, Truong Q. Dinh, W. D. Widanage

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Equivalent circuit models (ECMs) are widely used in battery management systems in electric vehicles and other battery energy storage systems. The battery dynamics and the model parameters vary under different working conditions, such as different temperature and state of charge (SOC) levels, and therefore online parameter identification can improve the modelling accuracy. This paper presents a way of online ECM parameter identification using a continuous time (CT) estimation method. The CT estimation method has several advantages over discrete time (DT) estimation methods for ECM parameter identification due to the widely separated battery dynamic modes and fast sampling. The presented method can be used for online SOC estimation. Test data are collected using a lithium ion cell, and the experimental results show that the presented CT method achieves better modelling accuracy compared with the conventional DT recursive least square method. The effectiveness of the presented method for online SOC estimation is also verified on test data.

Keywords: electric circuit model, continuous time domain estimation, linear integral filter method, parameter and SOC estimation, recursive least square

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Authors: Ketan Naik, P. H. Bhathawala

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The purpose of this work is to develop a mathematical model of Human Cardiovascular System using lumped parameter method. The model is divided in three parts: Systemic Circulation, Pulmonary Circulation and the Heart. The established mathematical model has been simulated by MATLAB software. The innovation of this study is in describing the system based on the vessel diameters and simulating mathematical equations with active electrical elements. Terminology of human physical body and required physical data like vessel’s radius, thickness etc., which are required to calculate circuit parameters like resistance, inductance and capacitance, are proceeds from well-known medical books. The developed model is useful to understand the anatomic of human cardiovascular system and related syndromes. The model is deal with vessel’s pressure and blood flow at certain time.

Keywords: cardiovascular system, lumped parameter method, mathematical modeling, simulation

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Authors: Petr Jizba, Jan Korbel

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We combine an axiomatics of Rényi with the q-deformed version of Khinchin axioms to obtain a measure of information (i.e., entropy) which accounts both for systems with embedded self-similarity and non-extensivity. We show that the entropy thus obtained is uniquely solved in terms of a one-parameter family of information measures. The ensuing maximal-entropy distribution is phrased in terms of a special function known as the Lambert W-function. We analyze the corresponding ‘high’ and ‘low-temperature’ asymptotics and reveal a non-trivial structure of the parameter space.

Keywords: multifractals, Rényi information entropy, THC entropy, MaxEnt, heavy-tailed distributions

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Authors: Ammara Mehmood, Aneela Zameer, Muhammad Asif Zahoor Raja, Muhammad Faisal Fateh

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In this work, the strength of bio-inspired computational intelligence based technique is exploited for parameter estimation for the periodic signals using Continuous Differential Evolution (CDE) by defining an error function in the mean square sense. Multidimensional and nonlinear nature of the problem emerging in sinusoidal signal models along with noise makes it a challenging optimization task, which is dealt with robustness and effectiveness of CDE to ensure convergence and avoid trapping in local minima. In the proposed scheme of Continuous Differential Evolution based Signal Parameter Estimation (CDESPE), unknown adjustable weights of the signal system identification model are optimized utilizing CDE algorithm. The performance of CDESPE model is validated through statistics based various performance indices on a sufficiently large number of runs in terms of estimation error, mean squared error and Thiel’s inequality coefficient. Efficacy of CDESPE is examined by comparison with the actual parameters of the system, Genetic Algorithm based outcomes and from various deterministic approaches at different signal-to-noise ratio (SNR) levels.

Keywords: parameter estimation, bio-inspired computing, continuous differential evolution (CDE), periodic signals

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Authors: Prashant G. Metri

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A numerical model is developed to study nano liquid film flow over an unsteady stretching sheet in the presence of hydromagnetic have been investigated. Similarity transformations are used to convert unsteady boundary layer equations to a system of non-linear ordinary differential equations. The resulting non-linear ordinary differential equations are solved numerically using Runge-Kutta-Fehlberg and Newton-Raphson schemes. A relationship between film thickness β and the unsteadiness parameter S is found, the effect of unsteadiness parameter S, and the hydromagnetic parameter S, on the velocity and temperature distributions are presented. The present analysis shows that the combined effect of magnetic field and viscous dissipation has a significant influence in controlling the dynamics of the considered problem. Comparison with known results for certain particular cases is in excellent agreement.

Keywords: boundary layer flow, nanoliquid, thin film, unsteady stretching sheet

Procedia PDF Downloads 219

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

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

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

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Authors: Yasser Rammah, Wolf-Christian Mueller

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Nonlinear triad interactions in incompressible three-dimensional magnetohydrodynamic (3D-MHD) turbulence are studied by analyzing data from high-resolution direct numerical simulations of decaying isotropic (5123 grid points) and forced anisotropic (10242 x256 grid points) turbulence. An accurate numerical approach toward analyzing nonlinear turbulent energy transfer function and triad interactions is presented. It involves the direct numerical examination of every wavenumber triad that is associated with the nonlinear terms in the differential equations of MHD in the inertial range of turbulence. The technique allows us to compute the spectral energy transfer and energy fluxes, as well as the spectral locality property of energy transfer function. To this end, the geometrical shape of each underlying wavenumber triad that contributes to the statistical transfer density function is examined to infer the locality of the energy transfer. Results show that the total energy transfer is local via nonlocal triad interactions in decaying macroscopically isotropic MHD turbulence. In anisotropic MHD, turbulence subject to a strong mean magnetic field the nonlinear transfer is generally weaker and exhibits a moderate increase of nonlocality in both perpendicular and parallel directions compared to the isotropic case. These results support the recent mathematical findings, which also claim the locality of nonlinear energy transfer in MHD turbulence.

Keywords: magnetohydrodynamic (MHD) turbulence, transfer density function, locality function, direct numerical simulation (DNS)

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Authors: Janneth Gonzalez, Marco Avila, George Barreto

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GRP78 participates in multiple functions in the cell during normal and pathological conditions, controlling calcium homeostasis, protein folding and unfolded protein response. GRP78 is located in the endoplasmic reticulum, but it can change its location under stress, hypoxic and apoptotic conditions. NF-κB represents the keystone of the inflammatory process and regulates the transcription of several genes related with apoptosis, differentiation, and cell growth. The possible relationship between GRP78-NF-κB could support and explain several mechanisms that may regulate a variety of cell functions, especially following brain injuries. Although several reports show interactions between NF-κB and heat shock proteins family members, there is a lack of information on how GRP78 may be interacting with NF-κB, and possibly regulating its downstream activation. Therefore, we assessed the computational predictions of the GRP78 (Chain A) and NF-κB complex (IkB alpha and p65) protein-protein interactions. The interaction interface of the docking model showed that the amino acids ASN 47, GLU 215, GLY 403 of GRP78 and THR 54, ASN 182 and HIS 184 of NF-κB are key residues involved in the docking. The electrostatic field between GRP78-NF-κB interfaces and molecular dynamic simulations support the possible interaction between the proteins. In conclusion, this work shed some light in the possible GRP78-NF-κB complex indicating key residues in this crosstalk, which may be used as an input for better drug design strategy targeting NF-κB downstream signaling as a new therapeutic approach following brain injuries.

Keywords: computational biology, protein interactions, Grp78, bioinformatics, molecular dynamics

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Authors: Sadia Siddiqa, Z. Khan, M. A. Hossain

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In this article, the effect of thermal radiation on mixed convection boundary layer flow of a viscous fluid along a highly heated vertical flat plate is considered with varying density and volumetric expansion coefficient. The density of the fluid is assumed to vary exponentially with temperature, however; volumetric expansion coefficient depends linearly on temperature. Boundary layer equations are transformed into convenient form by introducing primitive variable formulations. Solutions of transformed system of equations are obtained numerically through implicit finite difference method along with Gaussian elimination technique. Results are discussed in view of various parameters, like thermal radiation parameter, volumetric expansion parameter and density variation parameter on the wall shear stress and heat transfer rate. It is concluded from the present investigation that increase in volumetric expansion parameter decreases wall shear stress and enhances heat transfer rate.

Keywords: thermal radiation, mixed convection, variable density, variable volumetric expansion coefficient

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Authors: Titus G. Kassem, Izang A. Nyam

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A mathematical model is constructed to study the effect of predation on two competing species in which one of the competing species is a prey to the predator whilst the other species are not under predation. Conditions for the existence and stability of equilibrium solutions were determined. Numerical simulation results indicate the possibility of a stable coexistence of the three interacting species in form of stable oscillations under certain parameter values. We also noticed that under some certain parameter values, species under predation go into extinction.

Keywords: competition, predator-prey, species, ecology

Procedia PDF Downloads 243

Authors: A. Boulanoir, B. Ould Bouamama, A. Debiane, N. Achour

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The paper deals with robust Fault Detection and isolation with respect to parameter uncertainties based on linear fractional transformation form (LFT) Bond graph. The innovative interest of the proposed methodology is the use only one representation for systematic generation of robust analytical redundancy relations and adaptive residual thresholds for sensibility analysis. Furthermore, the parameter uncertainties are introduced graphically in the bond graph model. The methodology applied to the nonlinear industrial Electro-Mechanical Actuators (EMA) used in avionic systems, has determined first the structural monitorability analysis (which component can be monitored) with given instrumentation architecture with any need of complex calculation and secondly robust fault indicators for online supervision.

Keywords: bond graph (BG), electro mechanical actuators (EMA), fault detection and isolation (FDI), linear fractional transformation (LFT), mechatronic systems, parameter uncertainties, avionic system

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Authors: Daria Beziakina, Elena Bulgakova

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The paper deals with cross-gender and cross-linguistic comparison of pitch characteristics for Tuvinian with two other Turkic languages - Uzbek and Azerbaijani, based on the results of statistical analysis of pitch parameter values and intonation patterns used by male and female speakers. The main goal of our work is to obtain the ranges of pitch parameter values typical for Tuvinian speakers for the purpose of automatic language identification. We also propose a cross-gender analysis of declarative intonation in the poorly studied Tuvinian language. The ranges of pitch parameter values were obtained by means of specially developed software that deals with the distribution of pitch values and allows us to obtain statistical language-specific pitch intervals.

Keywords: speech analysis, statistical analysis, speaker recognition, identification of person

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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: Muhammad A. Alsubaie, Mubarak K. H. Alhajri, Tarek S. Altowaim

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A repetitive controller designed to accommodate periodic disturbances via state feedback is discussed. Periodic disturbances can be represented by a time delay model in a positive feedback loop acting on system output. A direct use of the small gain theorem solves the periodic disturbances problem via 1) isolating the delay model, 2) finding the overall system representation around the delay model and 3) designing a feedback controller that assures overall system stability and tracking error convergence. This paper addresses uncertainty conditions for the repetitive controller designed in state feedback in either past error feedforward or current error feedback using singular values. The uncertainty investigation is based on the overall system found and the stability condition associated with it; depending on the scheme used, to set an upper/lower limit weighting parameter. This creates a region that should not be exceeded in selecting the weighting parameter which in turns assures performance improvement against system uncertainty. Repetitive control problem can be described in lifted form. This allows the usage of singular values principle in setting the range for the weighting parameter selection. The Simulation results obtained show a tracking error convergence against dynamic system perturbation if the weighting parameter chosen is within the range obtained. Simulation results also show the advantage of weighting parameter usage compared to the case where it is omitted.

Keywords: model mismatch, repetitive control, singular values, state feedback

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Authors: Veepaul Kaur Mann Balwinder Singh

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The COVID-19 had an intense impact on several countries across the world. National governments have imposed widespread restrictions to prevent the growth of this pandemic. The new health competitive scenario induced by the COVID-19 crisis raised many issues on how business activities should be reorganized due to the difficulties of physical interactions with distributors, suppliers and customers. The pandemic has particularly affected the whole selling process because of the relevant issues that emerged in managing physical sale channels and interactions with one another, both in the Business-to-Consumer and in the Business-to-Business markets. Recent research about the appropriate actions and strategies that could help firms overcome the crisis has highlighted the key role of digital expertise that may ensure connections and, thus, help business activities run smoothly. This could be true, especially with the occurrence of strong limitations on physical interactions during the COVID-19 pandemic. The catastrophe changes life publically and economically. People are living alone for following the social distancing norms. In that set-up, Digital Marketing is playing an important role in civilization. Anyone can buy any item, pay bills, transfer money and compare items through Digital Marketing without physical interactions. After COVID-19, people will be more aware of health safety and trust. So, through Digital Marketing, organizations can approach customers and provide good service environments. In such a situation, the online network becomes the most important encouraging for online customers to get in contact with the firm and carry out online selling and purchasing activities around the world.

Keywords: COVID-19, business, digital marketing, online customer

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Authors: Chao-Ton Su, Li-Fei Chen

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The parameter design is crucial to improving the uniformity of a product or process. In the product design stage, parameter design aims to determine the optimal settings for the parameters of each element in the system, thereby minimizing the functional deviations of the product. In the process design stage, parameter design aims to determine the operating settings of the manufacturing processes so that non-uniformity in manufacturing processes can be minimized. The parameter design, trying to minimize the influence of noise on the manufacturing system, plays an important role in the high-tech companies. Taiwan has many well-known high-tech companies, which show key roles in the global economy. Quality remains the most important factor that enables these companies to sustain their competitive advantage. In Taiwan however, many high-tech companies face various quality problems. A common challenge is related to root causes and defect patterns. In the R&D stage, root causes are often unknown, and defect patterns are difficult to classify. Additionally, data collection is not easy. Even when high-volume data can be collected, data interpretation is difficult. To overcome these challenges, high-tech companies in Taiwan use more advanced quality improvement tools. In addition to traditional statistical methods and quality tools, the new trend is the application of powerful tools, such as neural network, fuzzy theory, data mining, industrial engineering, operations research, and innovation skills. In this study, several examples of optimizing the parameter settings for the manufacturing process in Taiwan’s tech companies will be presented to illustrate proposed approach’s effectiveness. Finally, a discussion of using traditional experimental design versus the proposed approach for process optimization will be made.

Keywords: quality engineering, parameter design, neural network, genetic algorithm, experimental design

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Authors: Alouaoui Redha, Ferhat Samira, Bouaziz Mohamed Najib

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In this work, we examine the thermal radiation effect on heat and mass transfer in steady laminar boundary layer flow of an incompressible viscous micropolar fluid over a vertical plate, with the presence of a magnetic field. Rosseland approximation is applied to describe the radiative heat flux in the energy equation. The resulting similarity equations are solved numerically. Many results are obtained and representative set is displayed graphically to illustrate the influence of the various parameters on different profiles. The conclusion is drawn that the flow field, temperature, concentration and microrotation as well as the skin friction coefficient and the both local Nusselt and local Sherwood numbers are significantly influenced by Magnetic parameter, material parameter and thermal radiation parameter.

Keywords: MHD, micropolar fluid, thermal radiation, heat and mass transfer, boundary layer

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Authors: Kedibone Masenya, Memory Tekere, Jasper Rees

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Sorghum is an important cereal crop in the world. In particular, it has attracted breeders due to capacity to serve as food, feed, fiber and bioenergy crop. Like any other plant, sorghum hosts a variety of microbes, which can either, have a neutral, negative and positive influence on the plant. In the current study, regions (V3/V4) of 16 S rRNA were targeted to extensively assess bacterial multitrophic interactions in the phyllosphere of sorghum. The results demonstrated that the presence of a pathogen has a significant effect on the endophytic bacterial community. Understanding these interactions is key to develop new strategies for plant protection.

Keywords: bacteria, multitrophic, sorghum, target sequencing

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Authors: Afia Naheed, Manmohan Singh, David Lucy

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This work is based on a mathematical as well as statistical study of an SEIJTR deterministic model for the interpretation of transmission of severe acute respiratory syndrome (SARS). Based on the SARS epidemic in 2003, the parameters are estimated using Runge-Kutta (Dormand-Prince pairs) and least squares methods. Possible graphical and numerical techniques are used to validate the estimates. Then effect of the model parameters on the dynamics of the disease is examined using sensitivity and uncertainty analysis. Sensitivity and uncertainty analytical techniques are used in order to analyze the affect of the uncertainty in the obtained parameter estimates and to determine which parameters have the largest impact on controlling the disease dynamics.

Keywords: infectious disease, severe acute respiratory syndrome (SARS), parameter estimation, sensitivity analysis, uncertainty analysis, Runge-Kutta methods, Levenberg-Marquardt method

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Authors: Abdisalam Hassan Muse, Samuel Mwalili, Oscar Ngesa

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A generalized log-logistic distribution with variable shapes of the hazard rate was introduced and studied, extending the log-logistic distribution by adding an extra parameter to the classical distribution, leading to greater flexibility in analysing and modeling various data types. The proposed distribution has a large number of well-known lifetime special sub-models such as; Weibull, log-logistic, exponential, and Burr XII distributions. Its basic mathematical and statistical properties were derived. The method of maximum likelihood was adopted for estimating the unknown parameters of the proposed distribution, and a Monte Carlo simulation study is carried out to assess the behavior of the estimators. The importance of this distribution is that its tendency to model both monotone (increasing and decreasing) and non-monotone (unimodal and bathtub shape) or reversed “bathtub” shape hazard rate functions which are quite common in survival and reliability data analysis. Furthermore, the flexibility and usefulness of the proposed distribution are illustrated in a real-life data set and compared to its sub-models; Weibull, log-logistic, and BurrXII distributions and other parametric survival distributions with 3-parmaeters; like the exponentiated Weibull distribution, the 3-parameter lognormal distribution, the 3- parameter gamma distribution, the 3-parameter Weibull distribution, and the 3-parameter log-logistic (also known as shifted log-logistic) distribution. The proposed distribution provided a better fit than all of the competitive distributions based on the goodness-of-fit tests, the log-likelihood, and information criterion values. Finally, Bayesian analysis and performance of Gibbs sampling for the data set are also carried out.

Keywords: hazard rate function, log-logistic distribution, maximum likelihood estimation, generalized log-logistic distribution, survival data, Monte Carlo simulation

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Authors: Nick Farid, Roghoyeh Salmeh

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The planning and operation of the power grid is becoming much more complex because of the introduction of renewable energy resources, the digitalization of the electricity industry, as well as the coupling of efficiency and greener energy trends. These changes, along with new trends, make interactions between grid users and the other stakeholders more complex. This paper focuses on the main “physical” and “logical” interactions between grid users and the grid stakeholders, both from power system equipment and information management standpoints, and proposes a new interoperability model for Smart Grids.

Keywords: user interface, interoperability layers, grid architecture framework, smart grid

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Authors: Naik Nithesh, Andre Rozek

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The heat transfer and friction loss performances of a single rib-roughened rectangular cooling channel having four novel rib shapes were evaluated through numerical investigation using Ansys CFX. The investigation was conducted on a rectangular channel of aspect ratio (AR) = 4:1 with rib height to hydraulic diameter ratio (e/Dh) of 0.1 and rib pitch to height ratio (e/P) of 10 at Re = 30,000. The computations were performed by solving the RANS equation using k-ε turbulence model. Fluid flow simulation results of stationery case for different configuration are presented in terms of thermal performance parameter, Nusselt number and friction factor. These parameters indicate that a particular configuration of novel shaped ribs provides better heat transfer characteristics over the conventional 45° ribs. The numerical investigation undertaken in this study indicates an increase in overall efficiency of gas turbine due to increased thermal performance parameter, heat transfer co-efficient and less pumping pressure.

Keywords: gas turbine, rib shapes, nusselt number, thermal performance parameter

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Authors: Sanjay M. Tailor, Urmila H. Patel

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Phthalyl Sulfacetamide belongs to well-known member of antimicrobial sulfonamide family. It is a potent antitumor drug. Structural characteristics of 4-amino-N-(2quinoxalinyl) benzene-sulfonamides (Phthalyl Sulfacetamide), C14H12N4O2S has been studied by method of X-ray crystallography. The compound crystallizes in monoclinic space group P21/n with unit cell parameters a= 7.9841 Ǻ, b= 12.8208 Ǻ, c= 16.6607 Ǻ, α= 90˚, β= 93.23˚, γ= 90˚and Z=4. The X-ray based three-dimensional structure analysis has been carried out by direct methods and refined to an R-value of 0.0419. The crystal structure is stabilized by intermolecular N-H…N, N-H…O and π-π interactions. The Hirshfeld surfaces and consequently the fingerprint analysis have been performed to study the nature of interactions and their quantitative contributions towards the crystal packing. An analysis of Hirshfeld surfaces and fingerprint plots facilitates a comparison of intermolecular interactions, which are the key elements in building different supramolecular architectures. Docking is used for virtual screening for the prediction of the strongest binders based on various scoring functions. Docking studies are carried out on Phthalyl Sulfacetamide for better activity, which is important for the development of a new class of inhibitors.

Keywords: phthalyl sulfacetamide, crystal structure, hirshfeld surface analysis, docking

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Authors: Mohammed Islam, Jungyong Wang, Dong Cheol Seo

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The Smoothed Particle Hydrodynamics (SPH) method is a novel, meshless, and Lagrangian technique based numerical method that has shown promises to accurately predict the hydrodynamics of water and structure interactions in violent flow conditions. The main goal of this study is to build confidence on the versatility of the Smoothed Particle Hydrodynamics (SPH) based tool, to use it as a complementary tool to the physical model testing capabilities and support research need for the performance evaluation of ships and offshore platforms exposed to an extreme and harsh environment. In the current endeavor, an open-sourced SPH-based tool was used and validated for modeling and predictions of the hydrodynamic interactions of a 6-DOF ship and bergy bits. The study involved the modeling of a modern generic drillship and simplified bergy bits in floating and towing scenarios and in regular and irregular wave conditions. The predictions were validated using the model-scale measurements on a moored ship towed at multiple oblique angles approaching a floating bergy bit in waves. Overall, this study results in a thorough comparison between the model scale measurements and the prediction outcomes from the SPH tool for performance and accuracy. The SPH predicted ship motions and forces were primarily within ±5% of the measurements. The velocity and pressure distribution and wave characteristics over the free surface depicts realistic interactions of the wave, ship, and the bergy bit. This work identifies and presents several challenges in preparing the input file, particularly while defining the mass properties of complex geometry, the computational requirements, and the post-processing of the outcomes.

Keywords: SPH, ship and bergy bit, hydrodynamic interactions, model validation, physical model testing

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Authors: Sergio Curilef, Boris Atenas

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Systems with long-range interactions are very common in nature. They are observed from the atomic scale to the astronomical scale and exhibit anomalies, such as inequivalence of ensembles, negative heat capacity, ergodicity breaking, nonequilibrium phase transitions, quasistationary states, and anomalous diffusion. These anomalies are exacerbated when special initial conditions are imposed; in particular, we use the so-called water bag initial conditions that stand for a uniform distribution. Several theoretical and practical implications are discussed here. A potential energy inspired by dipole-dipole interactions is proposed to build the dipole-type Hamiltonian mean-field model. As expected, the dynamics is novel and general to the behavior of systems with long-range interactions, which is obtained through molecular dynamics technique. Two plateaus sequentially emerge before arriving at equilibrium, which are corresponding to two different quasistationary states. The first plateau is a type of quasistationary state the lifetime of which depends on a power law of N and the second plateau seems to be a true quasistationary state as reported in the literature. The general behavior of the model according to its dynamics and thermodynamics is described. Using numerical simulation we characterize the mean kinetic energy, caloric curve, and the diffusion law through the mean square of displacement. The present challenge is to characterize the distributions in phase space. Certainly, the equilibrium state is well characterized by the Gaussian distribution, but quasistationary states in general depart from any Gaussian function.

Keywords: dipole-type interactions, dynamics and thermodynamics, mean field model, quasistationary states

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Authors: M. Kowalik, J. Masternak, K. Kazimierczuk, O. V. Khavryuchenko, B. Kupcewicz, B. Barszcz

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Recently, the growing interest of chemists in metal-organic coordination polymers (MOCPs) is primarily derived from their intriguing structures and potential applications in catalysis, gas storage, molecular sensing, ion exchanges, nonlinear optics, luminescence, etc. Currently, we are devoting considerable effort to finding the proper method of synthesizing new coordination polymers containing S- or N-heteroaromatic carboxylates as linkers and characterizing the obtained Pb(II) compounds according to their structural diversity, luminescence, and thermal properties. The choice of Pb(II) as the central ion of MOCPs was motivated by several reasons mentioned in the literature: i) a large ionic radius allowing for a wide range of coordination numbers, ii) the stereoactivity of the 6s2 lone electron pair leading to a hemidirected or holodirected geometry, iii) a flexible coordination environment, and iv) the possibility to form secondary bonds and unusual non-covalent interactions, such as classic hydrogen bonds and π···π stacking interactions, as well as nonconventional hydrogen bonds and rarely reported tetrel bonds, Pb(lone pair)···π interactions, C–H···Pb agostic-type interactions or hydrogen bonds, and chelate ring stacking interactions. Moreover, the construction of coordination polymers requires the selection of proper ligands acting as linkers, because we are looking for materials exhibiting different network topologies and fluorescence properties, which point to potential applications. The reaction of Pb(NO₃)₂ with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)₈(H₂O)]ₙ, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb2 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest Pb–O bonds was determined as the (4·8²) fes topology. Taking the secondary Pb–O bonds into account, the coordination number of Pb centres increased, Pb1 exhibited a hemidirected monocapped pentagonal pyramidal geometry, Pb2 and Pb4 exhibited a holodirected tricapped trigonal prismatic geometry, and Pb3 exhibited a holodirected bicapped trigonal prismatic geometry. Moreover, the Pb(II) lone pair stereoactivity was confirmed by DFT calculations. The 2D structure was expanded into 3D by the existence of non-covalent O/C–H···π and Pb···π interactions, which was confirmed by the Hirshfeld surface analysis. The above mentioned interactions improve the rigidity of the structure and facilitate the charge and energy transfer between metal centres, making the polymer a promising luminescent compound.

Keywords: coordination polymers, fluorescence properties, lead(II), lone electron pair stereoactivity, non-covalent interactions

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Authors: M. Shaban, A. Alibeigloo

Abstract:

This paper studies free vibration behavior of single-walled carbon nanotubes (SWCNTs) embedded on elastic medium based on three-dimensional theory of elasticity. To accounting the size effect of carbon nanotubes, nonlocal theory is adopted to shell model. The nonlocal parameter is incorporated into all constitutive equations in three dimensions. The surrounding medium is modeled as two-parameter elastic foundation. By using Fourier series expansion in axial and circumferential direction, the set of coupled governing equations are reduced to the ordinary differential equations in thickness direction. Then, the state-space method as an efficient and accurate method is used to solve the resulting equations analytically. Comprehensive parametric studies are carried out to show the influences of the nonlocal parameter, radial and shear elastic stiffness, thickness-to-radius ratio and radius-to-length ratio.

Keywords: carbon nanotubes, embedded, nonlocal, free vibration

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Authors: Da-Ming Huang, Ya-Ting Tsai, Shyh-Hau Wang

Abstract:

Ultrasound signals backscattered from the soft tissues are mainly depending on the size, density, distribution, and other elastic properties of scatterers in the interrogated sample volume. The quantitative analysis of ultrasonic backscattering is frequently implemented using the statistical approach due to that of backscattering signals tends to be with the nature of the random variable. Thus, the statistical analysis, such as Nakagami statistics, has been applied to characterize the density and distribution of scatterers of a sample. Yet, the accuracy of statistical analysis could be readily affected by the receiving signals associated with the nature of incident ultrasound wave and acoustical properties of samples. Thus, in the present study, efforts were made to explore such effects as the ultrasound operational modes and attenuation of biological tissue on the estimation of corresponding Nakagami statistical parameter (m parameter). In vitro measurements were performed from healthy and pathological fibrosis porcine livers using different single-element ultrasound transducers and duty cycles of incident tone burst ranging respectively from 3.5 to 7.5 MHz and 10 to 50%. Results demonstrated that the estimated m parameter tends to be sensitively affected by the use of ultrasound operational modes as well as the tissue attenuation. The healthy and pathological tissues may be characterized quantitatively by m parameter under fixed measurement conditions and proper calibration.

Keywords: ultrasound backscattering, statistical analysis, operational mode, attenuation

Procedia PDF Downloads 293