Search results for: Random effects panel OLS model.

Authors: Aly Farag, Ayman El-Baz, Refaat Mohamed

Abstract:

In this paper we present a novel approach for density estimation. The proposed approach is based on using the logistic regression model to get initial density estimation for the given empirical density. The empirical data does not exactly follow the logistic regression model, so, there will be a deviation between the empirical density and the density estimated using logistic regression model. This deviation may be positive and/or negative. In this paper we use a linear combination of Gaussian (LCG) with positive and negative components as a model for this deviation. Also, we will use the expectation maximization (EM) algorithm to estimate the parameters of LCG. Experiments on real images demonstrate the accuracy of our approach.

Keywords: Logistic regression model, Expectationmaximization, Segmentation.

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Authors: Mahesh Chudasama, Harit Raval

Abstract:

Conical sections and shells made from metal plates are widely used in various industrial applications. 3-roller conical bending process is preferably used to produce such conical sections and shells. Bending mechanics involved in the process is complex and little work is done in this area. In the present paper an analytical model is developed to predict bending force which will be acting during 3-roller conical bending process. To verify the developed model, conical bending experiments are performed. Analytical results and experimental results were compared. Force predicted by analytical model is in close proximity of the experimental results. The error in the prediction is ±10%. Hence the model gives quite satisfactory results. Present model is also compared with the previously published bending force prediction model and it is found that the present model gives better results. The developed model can be used to estimate the bending force during 3-roller bending process and can be useful to the designers for designing the 3-roller conical bending machine.

Keywords: Bending-force, Experimental-verification, Internal-moment, Roll-bending.

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Authors: A. Magesh, B. Preetha, T. Viruthagiri

Abstract:

Direct fermentation of 226 white rose tapioca stem to ethanol by Fusarium oxysporum was studied in a batch reactor. Fermentation of ethanol can be achieved by sequential pretreatment using dilute acid and dilute alkali solutions using 100 mesh tapioca stem particles. The quantitative effects of substrate concentration, pH and temperature on ethanol concentration were optimized using a full factorial central composite design experiment. The optimum process conditions were then obtained using response surface methodology. The quadratic model indicated that substrate concentration of 33g/l, pH 5.52 and a temperature of 30.13oC were found to be optimum for maximum ethanol concentration of 8.64g/l. The predicted optimum process conditions obtained using response surface methodology was verified through confirmatory experiments. Leudeking-piret model was used to study the product formation kinetics for the production of ethanol and the model parameters were evaluated using experimental data.

Keywords: Fusarium oxysporum, Lignocellulosic biomass, Product formation kinetics, Statistical experimental design

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Authors: Paniz Tafakori, Ali A. Orouji

Abstract:

In this paper the features of multiple material gate silicon-on-insulator MOSFETs are presented and compared with single material gate silicon-on-insulator MOSFET structures. The results indicate that the multiple material gate structures reduce short channel effects such as drain induce barrier lowering, hot electron effect and better current characteristics in comparison with single material structures

Keywords: Short-channel effects (SCEs), Dual material gate (DMG), Triple material gate (TMG), Pentamerous material gate (PMG).

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Authors: Bogdan Walek, Jiri Bartos, Cyril Klimes, Jaroslav Prochazka, Pavel Smolka, Juraj Masar, Martin Pesl

Abstract:

This paper focuses on creating a component model of information system under uncertainty. The paper identifies problem in current approach of component modeling and proposes fuzzy tool, which will work with vague customer requirements and propose components of the resulting component model. The proposed tool is verified on specific information system and results are shown in paper. After finding suitable sub-components of the resulting component model, the component model is visualised by tool.

Keywords: Component, component model, fuzzy, fuzzy rules, fuzzy sets, information system, modelling, tool.

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Authors: Jin-Wei Liang, Hung-Yi Chen, Lung Lin

Abstract:

In this paper feedforward controller is designed to eliminate nonlinear hysteresis behaviors of a piezoelectric stack actuator (PSA) driven system. The control design is based on inverse Prandtl-Ishlinskii (P-I) hysteresis model identified using particle swarm optimization (PSO) technique. Based on the identified P-I model, both the inverse P-I hysteresis model and feedforward controller can be determined. Experimental results obtained using the inverse P-I feedforward control are compared with their counterparts using hysteresis estimates obtained from the identified Bouc-Wen model. Effectiveness of the proposed feedforward control scheme is demonstrated. To improve control performance feedback compensation using traditional PID scheme is adopted to integrate with the feedforward controller. 

Keywords: The Bouc-Wen hysteresis model, Particle swarm optimization, Prandtl-Ishlinskii model.

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Authors: Diogen Babuc

Abstract:

The question that is a motivation of writing is how many devote themselves to discovering something in the world of science where much is discerned and revealed, but at the same time, much is unknown. The insightful elements of this algorithm are the ciphering and deciphering algorithms of Playfair, Caesar, and Vigen`ere. Only a few of their main properties are taken and modified, with the aim of forming a specific functionality of the algorithm called Latin Djokovic. Specifically, a string is entered as input data. A key k is given, with a random value between the values a and b = a+3. The obtained value is stored in a variable with the aim of being constant during the run of the algorithm. In correlation to the given key, the string is divided into several groups of substrings, and each substring has a length of k characters. The next step involves encoding each substring from the list of existing substrings. Encoding is performed using the basis of Caesar algorithm, i.e. shifting with k characters. However, that k is incremented by 1 when moving to the next substring in that list. When the value of k becomes greater than b + 1, it will return to its initial value. The algorithm is executed, following the same procedure, until the last substring in the list is traversed. Using this polyalphabetic method, ciphering and deciphering of strings are achieved. The algorithm also works for a 100-character string. The x character is not used when the number of characters in a substring is incompatible with the expected length. The algorithm is simple to implement, but it is questionable if it works better than the other methods, from the point of view of execution time and storage space.

Keywords: Ciphering and deciphering, Authentic Algorithm, Polyalphabetic Cipher, Random Key, methods comparison.

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Authors: Benjamin Gorry

Abstract:

Safety Critical hard Real-Time Systems are ever present in the avionics industry. The Model Driven Architecture (MDA) offers different levels of model abstraction and generation. This paper discusses our concerns relating to model development and generation when using the MDA approach in the avionics industry. These concerns are based on our experience when looking into adopting the MDA as part of avionics systems development. We place emphasis on transformations between model types and discuss possible benefits of adopting an MDA approach as part of the software development life cycle.

Keywords: Model Driven Architecture, Real-Time AvionicsApplications.

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Authors: B. T. Chew, S. N. Kazi, A. Amiri

Abstract:

This paper presents an adaptive thermal comfort model study in the tropical country of Malaysia. A number of researchers have been interested in applying the adaptive thermal comfort model to different climates throughout the world, but so far no study has been performed in Malaysia. For the use as a thermal comfort model, which better applies to hot and humid climates, the adaptive thermal comfort model was developed as part of this research by using the collected results from a large field study in six lecture halls with 178 students. The relationship between the operative temperature and behavioral adaptations was determined. In the developed adaptive model, the acceptable indoor neutral temperatures lay within the range of 23.9-26.0C, with outdoor temperatures ranging between 27.0-34.6C. The most comfortable temperature for students in lecture hall was 25.7C.

Keywords: Hot and humid, Lecture halls, Neutral temperature, Adaptive thermal comfort model.

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Authors: Hafizullah A. Hashim, Aniza. A

Abstract:

The Spiral development model has been used successfully in many commercial systems and in a good number of defense systems. This is due to the fact that cost-effective incremental commitment of funds, via an analogy of the spiral model to stud poker and also can be used to develop hardware or integrate software, hardware, and systems. To support adaptive, semantic collaboration between domain experts and knowledge engineers, a new knowledge engineering process, called Spiral_OWL is proposed. This model is based on the idea of iterative refinement, annotation and structuring of knowledge base. The Spiral_OWL model is generated base on spiral model and knowledge engineering methodology. A central paradigm for Spiral_OWL model is the concentration on risk-driven determination of knowledge engineering process. The collaboration aspect comes into play during knowledge acquisition and knowledge validation phase. Design rationales for the Spiral_OWL model are to be easy-to-implement, well-organized, and iterative development cycle as an expanding spiral.

Keywords: Domain Expert, Knowledge Base, Ontology, Software Process.

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Authors: Yuan-Jye Tseng, Yen-Jung Wang

Abstract:

A product development for green logistics model using the fuzzy analytic network process method is presented for evaluating the relationships among the product design, the manufacturing activities, and the green supply chain. In the product development stage, there can be alternative ways to design the detailed components to satisfy the design concept and product requirement. In different design alternative cases, the manufacturing activities can be different. In addition, the manufacturing activities can affect the green supply chain of the components and product. In this research, a fuzzy analytic network process evaluation model is presented for evaluating the criteria in product design, manufacturing activities, and green supply chain. The comparison matrices for evaluating the criteria among the three groups are established. The total relational values between the three groups represent the relationships and effects. In application, the total relational values can be used to evaluate the design alternative cases for decision-making to select a suitable design case and the green supply chain. In this presentation, an example product is illustrated. It shows that the model is useful for integrated evaluation of design and manufacturing and green supply chain for the purpose of product development for green logistics.

Keywords: Supply chain management, green supply chain, product development for logistics, fuzzy analytic network process.

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Authors: M. Morri, A. Soualmia, P. Belleudy

Abstract:

Vegetation affects the mean and turbulent flow structure. It may increase flood risks and sediment transport. Therefore, it is important to develop analytical approaches for the bed shear stress on vegetated bed, to predict resistance caused by vegetation. In the recent years, experimental and numerical models have both been developed to model the effects of submerged vegetation on open-channel flow. In this paper, different analytic models are compared and tested using the criteria of deviation, to explore their capacity for predicting the mean velocity and select the suitable one that will be applied in real case of rivers. The comparison between the measured data in vegetated flume and simulated mean velocities indicated, a good performance, in the case of rigid vegetation, whereas, Huthoff model shows the best agreement with a high coefficient of determination (R2=80%) and the smallest error in the prediction of the average velocities.

Keywords: Analytic Models, Comparison, Mean Velocity, Vegetation.

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Authors: Xiang Zhang, David Rey, S. Travis Waller

Abstract:

Stochastic User Equilibrium (SUE) model is a widely used traffic assignment model in transportation planning, which is regarded more advanced than Deterministic User Equilibrium (DUE) model. However, a problem exists that the performance of the SUE model depends on its error term parameter. The objective of this paper is to propose a systematic method of determining the appropriate error term parameter value for the SUE model. First, the significance of the parameter is explored through a numerical example. Second, the parameter calibration method is developed based on the Logit-based route choice model. The calibration process is realized through multiple nonlinear regression, using sequential quadratic programming combined with least square method. Finally, case analysis is conducted to demonstrate the application of the calibration process and validate the better performance of the SUE model calibrated by the proposed method compared to the SUE models under other parameter values and the DUE model.

Keywords: Parameter calibration, sequential quadratic programming, Stochastic User Equilibrium, traffic assignment, transportation planning.

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Authors: Alireza Ansariyar, Safieh Laaly

Abstract:

Over the last decades, the vehicle industry has shown increased interest in integrating autonomous, connected, and electrical technologies in vehicle design with the primary hope of improving mobility and road safety while reducing transportation’s environmental impact. Using the State of Maryland (M.D.) in the United States as a pilot study, this research investigates Connected and Autonomous Vehicles (CAVs) fuel consumption and air pollutants including Carbon Monoxide (CO), Particulate Matter (PM), and Nitrogen Oxides (NOx) and utilizes meaningful linear regression models to predict CAV’s environmental effects. Maryland transportation network was simulated in VISUM software, and data on a set of variables were collected through a comprehensive survey. The number of pollutants and fuel consumption were obtained for the time interval 2010 to 2021 from the macro simulation. Eventually, four linear regression models were proposed to predict the amount of C.O., NOx, PM pollutants, and fuel consumption in the future. The results highlighted that CAVs’ pollutants and fuel consumption have a significant correlation with the income, age, and race of the CAV customers. Furthermore, the reliability of four statistical models was compared with the reliability of macro simulation model outputs in the year 2030. The error of three pollutants and fuel consumption was obtained at less than 9% by statistical models in SPSS. This study is expected to assist researchers and policymakers with planning decisions to reduce CAV environmental impacts in M.D.

Keywords: Connected and autonomous vehicles, statistical model, environmental effects, pollutants and fuel consumption, VISUM, linear regression models.

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Authors: Juraj Camaj, Martin Kendra, Jaroslav Masek

Abstract:

The paper is focused to the evaluation railway tracks in the Slovakia by using Multi-Criteria method. Evaluation of railway tracks has important impacts for the assessment of investment in technical equipment. Evaluation of railway tracks also has an important impact for the allocation of marshalling yards. Marshalling yards are in transport model as centers for the operation assigned catchment area. This model is one of the effective ways to meet the development strategy of the European Community's railways. By applying this model in practice, a transport company can guarantee a higher quality of service and then expect an increase in performance. The model is also applicable to other rail networks. This model supplements a theoretical problem of train formation problem of new ways of looking at evaluation of factors affecting the organization of wagon flows.

Keywords: Railway track, multi-criteria methods, evaluation, transportation model.

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Authors: Naushad Mamode Khan

Abstract:

The Com-Poisson (CMP) model is one of the most popular discrete generalized linear models (GLMS) that handles both equi-, over- and under-dispersed data. In longitudinal context, an integer-valued autoregressive (INAR(1)) process that incorporates covariate specification has been developed to model longitudinal CMP counts. However, the joint likelihood CMP function is difficult to specify and thus restricts the likelihood-based estimating methodology. The joint generalized quasi-likelihood approach (GQL-I) was instead considered but is rather computationally intensive and may not even estimate the regression effects due to a complex and frequently ill-conditioned covariance structure. This paper proposes a new GQL approach for estimating the regression parameters (GQL-III) that is based on a single score vector representation. The performance of GQL-III is compared with GQL-I and separate marginal GQLs (GQL-II) through some simulation experiments and is proved to yield equally efficient estimates as GQL-I and is far more computationally stable.

Keywords: Longitudinal, Com-Poisson, Ill-conditioned, INAR(1), GLMS, GQL.

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Authors: F. Rahnamay Roodposhti, S. A. Nabavi Chashmi

Abstract:

The role of corporate governance is to reduce the divergence of interests between shareholders and managers. The role of corporate governance is more useful when managers have an incentive to deviate from shareholders- interests. One example of management-s deviation from shareholders- interests is the management of earnings through the use of accounting accruals. This paper examines the association between corporate governance internal mechanisms ownership concentration, board independence, the existence of CEO-Chairman duality and earnings management. Firm size and leverage are control variables. The population used in this study comprises firms listed on the Tehran Stock Exchange (TSE) between 2004 and 2008, the sample comprises 196 firms. Panel Data method is employed as technique to estimate the model. We find that there is negative significant association between ownership concentration and board independence manage earnings with earnings management, there is negative significant association between the existence of CEO-Chairman duality and earnings management. This study also found a positive significant association between control variable (firm size and leverage) and earnings management.

Keywords: Earnings management, board independence, ownership concentration, corporate governance.

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Authors: Mahmoud Zarrini, R. N. Pralhad

Abstract:

Avalanche velocity (from start to track zone) has been estimated in the present model for an avalanche which is triggered artificially by an explosive devise. The initial development of the model has been from the concept of micro-continuum theories [1], underwater explosions [2] and from fracture mechanics [3] with appropriate changes to the present model. The model has been computed for different slab depth R, slope angle θ, snow density ¤ü, viscosity μ, eddy viscosity η*and couple stress parameter η. The applicability of the present model in the avalanche forecasting has been highlighted.

Keywords: Snow avalanche velocity, avalanche zones, shockwave, couple stress fluids.

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Authors: N. Mustamil, M. Quaddus

Abstract:

This research investigates the factors that influence moral judgments when dealing with ethical dilemmas in the organizational context. It also investigates the antecedents of individual ethical ideology (idealism and relativism). A mixed method study, which combines qualitative (field study) and quantitative (survey) approaches, was used in this study. An initial model was developed first, which was then fine-tuned based on field studies. Data were collected from managers in Malaysian large organizations. The results of this study reveal that in-group collectivism culture, power distance culture, parental values, and religiosity were significant as antecedents of ethical ideology. However, direct effects of these variables on moral judgment were not significant. Furthermore, the results of this study confirm the significant effects of ethical ideology on moral judgment. This study provides valuable insight into evaluating the validity of existing theory as proposed in the literature and offers significant practical implications.

Keywords: Antecedents Factors, Ethical Ideology, Mixed Method, Moral Judgment

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Authors: Tapas Kumar Sinha, Joseph Mathew

Abstract:

Based on the Lagrangian for the Gross –Pitaevskii equation as derived by H. Sakaguchi and B.A Malomed [5] we have derived a double well model for the nonlinear optical lattice. This model explains the various features of nonlinear optical lattices. Further, from this model we obtain and simulate the probability for tunneling from one well to another which agrees with experimental results [4].

Keywords: Double well model, nonlinear optical lattice, Solitons, tunneling.

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Authors: Mahvash Zandy Navgaran, Maryam Momeni Feili

Abstract:

The bag radius of the nucleon can be determined by MIT bag model based on electric and magnetic form factors of the nucleon. Also we determined the masses and magnetic moment of the nucleon with MIT bag model, using bag radius and compared with other results, suggests a suitable compatibility.

Keywords: MIT bag model, masses and magnetic moment of thenucleon, bag radius of the nucleon.

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Authors: Adriano Z. Zambom, Preethi Ravikumar

Abstract:

One of the biggest challenges in nonparametric regression is the curse of dimensionality. Additive models are known to overcome this problem by estimating only the individual additive effects of each covariate. However, if the model is misspecified, the accuracy of the estimator compared to the fully nonparametric one is unknown. In this work the efficiency of completely nonparametric regression estimators such as the Loess is compared to the estimators that assume additivity in several situations, including additive and non-additive regression scenarios. The comparison is done by computing the oracle mean square error of the estimators with regards to the true nonparametric regression function. Then, a backward elimination selection procedure based on the Akaike Information Criteria is proposed, which is computed from either the additive or the nonparametric model. Simulations show that if the additive model is misspecified, the percentage of time it fails to select important variables can be higher than that of the fully nonparametric approach. A dimension reduction step is included when nonparametric estimator cannot be computed due to the curse of dimensionality. Finally, the Boston housing dataset is analyzed using the proposed backward elimination procedure and the selected variables are identified.

Keywords: Additive models, local polynomial regression, residuals, mean square error, variable selection.

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Authors: Abdur Rosyid, Mohamed El-Madany, Mohanad Alata

Abstract:

Due to simplicity and low cost, rotordynamic system is often modeled by using lumped parameters. Recently, finite elements have been used to model rotordynamic system as it offers higher accuracy. However, it involves high degrees of freedom. In some applications such as control design, this requires higher cost. For this reason, various model reduction methods have been proposed. This work demonstrates the quality of model reduction of rotor-bearing-support system through substructuring. The quality of the model reduction is evaluated by comparing some first natural frequencies, modal damping ratio, critical speeds, and response of both the full system and the reduced system. The simulation shows that the substructuring is proven adequate to reduce finite element rotor model in the frequency range of interest as long as the number and the location of master nodes are determined appropriately. However, the reduction is less accurate in an unstable or nearly-unstable system.

Keywords: Finite element model, rotordynamic system, model reduction, substructuring.

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Authors: K. Khanafer

Abstract:

The aim of this investigation was to validate the fluid-structure interaction (FSI) model of type B aortic dissection with our experimental results from a bench-top-model. Another objective was to study the relationship between the size of a septectomy that increases the outflow of the false lumen and its effect on the values of the differential of pressure between true lumen and false lumen. FSI analysis based on Galerkin’s formulation was used in this investigation to study flow pattern and hemodynamics within a flexible type B aortic dissection model using boundary conditions from our experimental data. The numerical results of our model were verified against the experimental data for various tear size and location. Thus, CFD tools have a potential role in evaluating different scenarios and aortic dissection configurations.

Keywords: Aortic dissection, fluid-structure interaction, in vitro model, numerical.

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Authors: Carlos Vera, Tetyana Baydyk, Ernst Kussul, Graciela Velasco, Miguel Aparicio

Abstract:

This article describes the Random Subspace Neural Classifier (RSC) for the recognition of meteors in the night sky. We used images of meteors entering the atmosphere at night between 8:00 p.m.-5: 00 a.m. The objective of this project is to classify meteor and star images (with stars as the image background). The monitoring of the sky and the classification of meteors are made for future applications by scientists. The image database was collected from different websites. We worked with RGB-type images with dimensions of 220x220 pixels stored in the BitMap Protocol (BMP) format. Subsequent window scanning and processing were carried out for each image. The scan window where the characteristics were extracted had the size of 20x20 pixels with a scanning step size of 10 pixels. Brightness, contrast and contour orientation histograms were used as inputs for the RSC. The RSC worked with two classes and classified into: 1) with meteors and 2) without meteors. Different tests were carried out by varying the number of training cycles and the number of images for training and recognition. The percentage error for the neural classifier was calculated. The results show a good RSC classifier response with 89% correct recognition. The results of these experiments are presented and discussed.

Keywords: Contour orientation histogram, meteors, night sky, RSC neural classifier, stars.

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Authors: M. K. Pradhan, C. K. Biswas,

Abstract:

In the current research, neuro-fuzzy model and regression model was developed to predict Material Removal Rate in Electrical Discharge Machining process for AISI D2 tool steel with copper electrode. Extensive experiments were conducted with various levels of discharge current, pulse duration and duty cycle. The experimental data are split into two sets, one for training and the other for validation of the model. The training data were used to develop the above models and the test data, which was not used earlier to develop these models were used for validation the models. Subsequently, the models are compared. It was found that the predicted and experimental results were in good agreement and the coefficients of correlation were found to be 0.999 and 0.974 for neuro fuzzy and regression model respectively

Keywords: Electrical discharge machining, material removal rate, neuro-fuzzy model, regression model, mountain clustering.

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Authors: T. H. Lee, J. H. Park, S. M. Lee, S. C. Lee

Abstract:

In this paper, we consider Wiener nonlinear model for solid oxide fuel cell (SOFC). The Wiener model of the SOFC consists of a linear dynamic block and a static output non-linearity followed by the block, in which linear part is approximated by state-space model and the nonlinear part is identified by a polynomial form. To control the SOFC system, we have to consider various view points such as operating conditions, another constraint conditions, change of load current and so on. A change of load current is the significant one of these for good performance of the SOFC system. In order to keep the constant stack terminal voltage by changing load current, the nonlinear model predictive control (MPC) is proposed in this paper. After primary control method is designed to guarantee the fuel utilization as a proper constant, a nonlinear model predictive control based on the Wiener model is developed to control the stack terminal voltage of the SOFC system. Simulation results verify the possibility of the proposed Wiener model and MPC method to control of SOFC system.

Keywords: SOFC, model predictive control, Wiener model.

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Authors: Biao Wang, Tao Li, Qi-wen Sun, Wei-yong Ying, Ding-ye Fang

Abstract:

Methanol-to-olefins (MTO) coupled with transformation of coal or natural gas to methanol gives an interesting and promising way to produce ethylene and propylene. To investigate solid concentration in gas-solid fluidized bed for methanol-to-olefins process catalyzed by SAPO-34, a cold model experiment system is established in this paper. The system comprises a gas distributor in a 300mm internal diameter and 5000mm height acrylic column, the fiber optic probe system and series of cyclones. The experiments are carried out at ambient conditions and under different superficial gas velocity ranging from 0.3930m/s to 0.7860m/s and different initial bed height ranging from 600mm to 1200mm. The effects of radial distance, axial distance, superficial gas velocity, initial bed height on solid concentration in the bed are discussed. The effects of distributor shape and porosity on solid concentration are also discussed. The time-averaged solid concentration profiles under different conditions are obtained.

Keywords: Branched pipe distributor, distributor porosity, gas-solid fluidized bed, solid concentration.

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Authors: Susan J. Simmons, Fang Fang, Qijun Fang, Karl Ricanek

Abstract:

Quantitative trait loci (QTL) experiments have yielded important biological and biochemical information necessary for understanding the relationship between genetic markers and quantitative traits. For many years, most QTL algorithms only allowed one observation per genotype. Recently, there has been an increasing demand for QTL algorithms that can accommodate more than one observation per genotypic distribution. The Bayesian hierarchical model is very flexible and can easily incorporate this information into the model. Herein a methodology is presented that uses a Bayesian hierarchical model to capture the complexity of the data. Furthermore, the Markov chain Monte Carlo model composition (MC3) algorithm is used to search and identify important markers. An extensive simulation study illustrates that the method captures the true QTL, even under nonnormal noise and up to 6 QTL.

Keywords: Bayesian hierarchical model, Markov chain MonteCarlo model composition, quantitative trait loci.

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

Abstract:

In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: Hydrogen bonding, Density Functional Theory (DFT), Natural bond Orbitals (NBO), cooperativity effects.

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