Search results for: density functional method

Authors: N. A. Mokhtar, A. G. Hussin, Y. Z. Zubairi

Abstract:

This paper proposes a new simultaneous simple linear functional relationship model by assuming equal error variances. We derive the maximum likelihood estimate of the parameters in the simultaneous model and the covariance. We show by simulation study the small bias values of the parameters suggest the suitability of the estimation method. As an illustration, the proposed simultaneous model is applied to real data of the wind direction and wave direction measured by two different instruments.

Keywords: simultaneous linear functional relationship model, Fisher information matrix, parameter estimation, circular variables

Procedia PDF Downloads 329

Authors: Qin Xvelian

Abstract:

organic renewal" based on the development of existing resources in high-density urban areas has become the mainstream of urban development in the new era. As an important stock resource of public space in high-density urban areas, promoting its value remodeling is an effective way to alleviate the shortage of public space resources. However, due to the lack of evaluation links in the process of underpass space renewal, a large number of underpass space resources have been left idle, facing the problems of low space conversion efficiency, lack of accuracy in development decision-making, and low adaptability of functional positioning to citizens' needs. Therefore, it is of great practical significance to construct the evaluation system of under-bridge space renewal potential and explore the renewal mode. In this paper, some of the under-bridge spaces in the main urban area of Chongqing are selected as the research object. Through the questionnaire interviews with the users of the built excellent space under the bridge, three types of six levels and twenty-two potential evaluation indexes of "objective demand factor, construction feasibility factor and construction suitability factor" are selected, including six levels of land resources, infrastructure, accessibility, safety, space quality and ecological environment. The analytical hierarchy process and expert scoring method are used to determine the index weight, construct the potential evaluation system of the space under the bridge in high-density urban areas of Chongqing, and explore the direction of renewal and utilization of its suitability. To provide feasible theoretical basis and scientific decision support for the use of under bridge space in the future.

Keywords: high density urban area, potential evaluation, space under bridge, updated using

Procedia PDF Downloads 31

Authors: Zeinab Jokar, Mohammad Reza Moslemi

Abstract:

In this work, we study the behavior of introducing atomic size vacancy in a graphene nanoribbon superlattice. Our investigations are based on the density functional theory (DFT) with the Local Density Approximation in Atomistix Toolkit (ATK). We show that, in addition to its shape, the position of vacancy has a major impact on the electrical properties of a graphene nanoribbon superlattice. We show that the band gap of an armchair graphene nanoribbon may be tuned by introducing an appropriate periodic pattern of vacancies. The band gap changes in a zig-zag manner similar to the variation of the band gap of a graphene nanoribbon by changing its width.

Keywords: AGNR, antidot, atomistic toolKit, vacancy

Procedia PDF Downloads 947

Authors: Tatipamula Samiksha Goud, .A.Naveena, M.sresta

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Traffic congestion is a major issue in many cities throughout the world, particularly in urban areas, and it is past time to switch from a fixed timer mode to an automated system. The current traffic signalling system is a fixed-time system that is inefficient if one lane is more functional than the others. A structure for an intelligent traffic control system is being designed to address this issue. When traffic density is higher on one side of a junction, the signal's green time is extended in comparison to the regular time. This study suggests a technique in which the signal's time duration is assigned based on the amount of traffic present at the time. Infrared sensors can be used to do this.

Keywords: infrared sensors, micro-controllers, LEDs, oscillators

Procedia PDF Downloads 103

Authors: K. C. R. Perera, B. M. Hapuwatte

Abstract:

This paper presents an effective method to divide panels for mesh-less methods of source, vortex and doublet panel methods. In this research study the physical domain of air-foils were transformed into computational domain of a circle using conformal mapping technique of Joukowsky transformation. Then the circle is divided into panels of equal length and the co-ordinates were remapped into physical domain of the air-foil. With this method the leading edge and the trailing edge of the air-foil is panelled with a high density of panels and the rest of the body is panelled with low density of panels. The high density of panels in the leading edge and the trailing edge will increase the accuracy of the solutions obtained from panel methods where the fluid flow at the leading and trailing edges are complex.

Keywords: conformal mapping, Joukowsky transformation, physical domain, computational domain

Procedia PDF Downloads 357

Authors: Urmita Chakraborty

Abstract:

To start with, Organic Illnesses are no longer considered as only health difficulties. Functional Illnesses that are emotional in origin have become the search areas in many investigations. In the present study, an attempt has made to study the psychological nature of Functional Gastro-Intestinal Disorders (FGID) in West Bengal. In the specialty of Gastroenterology, the medically unexplained symptom-based conditions are known as Functional Gastrointestinal Disorder (FGID). In the present study, Functional Dyspepsia (FD) and Irritable Bowel Syndrome (IBS) have been taken for investigations. 72 cases have been discussed in this context. Results of the investigation have been analyzed in terms of a qualitative framework. Theoretical concepts on persistent thoughts and behaviors will be delineated in the analysis. Processes of self-categorization will be implemented too. Aspects of Attachments and controlling of affect as well as meta-cognitive appraisals are further considered for the depiction.

Keywords: functional dyspepsia, irritable bowel syndrome, self-categorization

Procedia PDF Downloads 542

Authors: Hasik Lee, Seung-Young Kho

Abstract:

Nowadays, automatic fare collection (AFC) system is widely used in many countries. However, smart card data from many of cities does not contain alighting information which is necessary to build OD matrices. Therefore, in order to utilize smart card data, destinations of passengers should be estimated. In this paper, kernel density estimation was used to forecast probabilities of alighting stations of bus passengers and applied to smart card data in Seoul, Korea which contains boarding and alighting information. This method was also validated with actual data. In some cases, stochastic method was more accurate than deterministic method. Therefore, it is sufficiently accurate to be used to build OD matrices.

Keywords: destination estimation, Kernel density estimation, smart card data, validation

Procedia PDF Downloads 324

Authors: Saman Ghaffarian, Ilgin Gökaşar

Abstract:

This paper presents a new automatic vehicle detection method from very high resolution aerial images to measure traffic density. The proposed method starts by extracting road regions from image using road vector data. Then, the road image is divided into equal sections considering resolution of the images. Gradient vectors of the road image are computed from edge map of the corresponding image. Gradient vectors on the each boundary of the sections are divided where the gradient vectors significantly change their directions. Finally, number of vehicles in each section is carried out by calculating the standard deviation of the gradient vectors in each group and accepting the group as vehicle that has standard deviation above predefined threshold value. The proposed method was tested in four very high resolution aerial images acquired from Istanbul, Turkey which illustrate roads and vehicles with diverse characteristics. The results show the reliability of the proposed method in detecting vehicles by producing 86% overall F1 accuracy value.

Keywords: aerial images, intelligent transportation systems, traffic density measurement, vehicle detection

Procedia PDF Downloads 354

Authors: Nicolas Giraudo, Peter Thissen

Abstract:

In this paper we bring up new aspects of the metal proton exchange reaction (MPER, also called early stage hydration): (1) its dependence of the number of protons consumed by the preferential exchanged cations on the pH value applied at the water/wollastonite interface and (2) strong anisotropic characteristics detected in atomic force microscopy (AFM) and low energy ion scattering spectroscopy measurements (LEIS). First we apply density functional theory (DFT) calculations to compare the kinetics of the reaction on different wollastonite surfaces, and combine it with ab initio thermodynamics to set up a model describing (1) the release of Ca in exchange with H coming from the water/wollastonite interface, (2) the dependence of the MPER on the chemical potential of protons. In the second part of the paper we carried out in-situ AFM and inductive coupled plasma atomic emission spectroscopy (ICP-OES) measurements in order to evaluate the predicted values. While a good agreement is found in the basic and neutral regime (pH values from 14-4), an increasing mismatch appears in the acidic regime (pH value lower 4). This is finally explained by non-equilibrium etching, dominating over the MPER in the very acidic regime.

Keywords: anisotropy, calcium silicate, cement, density functional theory, hydration

Procedia PDF Downloads 260

Authors: Babatunde Stephen Oladeji, Gloria Asuquo Edet

Abstract:

The proximate, functional, pasting, and sensory properties of semolina from blends of cassava, maize, and rice were investigated. Cassava, maize, and rice were milled and sieved to pass through a 1000 µm sieve, then blended in the following ratios to produce five samples; FS₁ (40:30:30), FS₂ (20:50:30), FS₃ (25:25:50), FS₄ (34:33:33) and FS₅ (60:20:20) for cassava, maize, and rice, respectively. A market sample of wheat semolina labeled as FSc served as the control. The proximate composition, functional properties, pasting profile, and sensory characteristics of the blends were determined using standard analytical methods. The protein content of the samples ranged from 5.66% to 6.15%, with sample FS₂ having the highest value and being significantly different (p ≤ 0.05). The bulk density of the formulated samples ranged from 0.60 and 0.62 g/ml. The control (FSc) had a higher bulk density of 0.71 g/ml. The water absorption capacity of both the formulated and control samples ranged from 0.67% to 2.02%, with FS₃ having the highest value and FSc having the lowest value (0.67%). The peak viscosity of the samples ranged from 60.83-169.42 RVU, and the final viscosity of semolina samples ranged from 131.17 to 235.42 RVU. FS₅ had the highest overall acceptability score (7.46), but there was no significant difference (p ≤ 0.05) from other samples except for FS₂ (6.54) and FS₃ (6.29). This study establishes that high-quality and consumer-acceptable semolina that is comparable to the market sample could be produced from blends of cassava, maize, and rice.

Keywords: semolina, gluten, celiac disease, wheat allergies

Procedia PDF Downloads 67

Authors: Xvelian Qin

Abstract:

Urban "organic renewal" based on the development of existing resources in high-density urban areas has become the mainstream of urban development in the new era. As an important stock resource of public space in high-density urban areas, promoting its value remodeling is an effective way to alleviate the shortage of public space resources. However, due to the lack of evaluation links in the process of underpass space renewal, a large number of underpass space resources have been left idle, facing the problems of low space conversion efficiency, lack of accuracy in development decision-making, and low adaptability of functional positioning to citizens' needs. Therefore, it is of great practical significance to construct the evaluation system of under-bridge space renewal potential and explore the renewal mode. In this paper, some of the under-bridge spaces in the main urban area of Chongqing are selected as the research object. Through the questionnaire interviews with the users of the built excellent space under the bridge, three types of six levels and twenty-two potential evaluation indexes of "objective demand factor, construction feasibility factor and construction suitability factor" are selected, including six levels of land resources, infrastructure, accessibility, safety, space quality and ecological environment. The analytical hierarchy process and expert scoring method are used to determine the index weight, construct the potential evaluation system of the space under the bridge in high-density urban areas of Chongqing, and explore the direction of renewal and utilization of its suitability. To provide feasible theoretical basis and scientific decision support for the use of under bridge space in the future.

Keywords: high density urban area, potential evaluation, space under bridge, updated using

Procedia PDF Downloads 28

Authors: Shuo Huang, Huomiao Guo, Wenrui Huang

Abstract:

In navigation channels located in coasts and estuaries as the waterways connecting coastal water to ports or harbors, density-induced flow often exist due to the density-gradient or gravity gradient as the results of mixing between fresh water from coastal rivers and saline water in the coasts. The density-induced flow often carries sediment transport into navigation channels and causes sediment depositions in the channels. As a result, expensive dredging may need to maintain the water depth required for navigation. In our study, we conduct a series of experiments to investigate the characteristics of density-induced flow in the estuarine navigation channels under different density gradients. Empirical equations between density flow and salinity gradient were derived. Effects of coastal structures for regulating navigation channel on density-induced flow have also been investigated. Results will be very helpful for improving the understanding of the characteristics of density-induced flow in estuarine navigation channels. The results will also provide technical support for cost-effective waterway regulation and management to maintain coastal and estuarine navigation channels.

Keywords: density flow, estuarine, navigation channel, structure

Procedia PDF Downloads 223

Authors: Wen Liu

Abstract:

With the rapid progress of modern cities, the railway construction must be developing quickly in China. As a typical high-density country, shopping center on the subway should be one important factor during the process of urban development. The paper discusses the influence of the layout of shopping center on the subway, and put it in the time and space’s axis of Shanghai urban development. We use the digital technology to establish the database of relevant information. And then get the change role about shopping center on subway in Shanghaiby the Kernel density estimate. The result shows the development of shopping center on subway has a relationship with local economic strength, population size, policy support, and city construction. And the suburbanization trend of shopping center would be increasingly significant. By this case research, we could see the Kernel density estimate is an efficient analysis method on the spatial layout. It could reveal the characters of layout form of shopping center on subway in essence. And it can also be applied to the other research of space form.

Keywords: Shanghai, shopping center on the subway, layout form, Kernel density estimate

Procedia PDF Downloads 283

Authors: Xuelian Qin

Abstract:

Urban "organic renewal" based on the development of existing resources in high-density urban areas has become the mainstream of urban development in the new era. As an important stock resource of public space in high-density urban areas, promoting its value remodeling is an effective way to alleviate the shortage of public space resources. However, due to the lack of evaluation links in the process of underpass space renewal, a large number of underpass space resources have been left idle, facing the problems of low space conversion efficiency, lack of accuracy in development decision-making, and low adaptability of functional positioning to citizens' needs. Therefore, it is of great practical significance to construct the evaluation system of under-bridge space renewal potential and explore the renewal mode. In this paper, some of the under-bridge spaces in the main urban area of Chongqing are selected as the research object. Through the questionnaire interviews with the users of the built excellent space under the bridge, three types of six levels and twenty-two potential evaluation indexes of "objective demand factor, construction feasibility factor and construction suitability factor" are selected, including six levels of land resources, infrastructure, accessibility, safety, space quality and ecological environment. The analytical hierarchy process and expert scoring method are used to determine the index weight, construct the potential evaluation system of the space under the bridge in high-density urban areas of Chongqing, and explore the direction of renewal and utilization of its suitability. To provide feasible theoretical basis and scientific decision support for the use of under bridge space in the future.

Keywords: high density urban area, potential evaluation, space under bridge, updated using

Procedia PDF Downloads 51

Authors: Manjusha C. Padole, Parag A. Deshpande

Abstract:

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

Procedia PDF Downloads 192

Authors: Ramakrishna Rao Mamidi

Abstract:

It is essential for Surface Mounted Permanent Magnet (SMPM) generators to determine the performance prediction and analyze the magnet’s air gap flux density wave shape. The flux density wave shape is neither a pure sine wave or square wave nor a combination. This is due to the variation of air gap reluctance between the stator and permanent magnets. The stator slot openings and the number of slots make the wave shape highly complicated. To reduce the complexity of analysis, approximations are made to the wave shape using Fourier analysis. In contrast to the traditional integration method, the Fourier coefficients, an and bn, are obtained by direct search method optimization. The wave shape with optimized coefficients gives a wave shape close to the desired wave shape. Harmonics amplitudes are worked out and compared with initial values. It can be concluded that the direct search method can be used for estimating Fourier coefficients for irregular wave shapes.

Keywords: direct search, flux plot, fourier analysis, permanent magnets

Procedia PDF Downloads 189

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

Procedia PDF Downloads 520

Authors: Tengfei He, Mengjie Zhang, Baosheng Jin

Abstract:

In this study, the low-cost halloysite (Hal) was utilized for the first time to enhance the solid-phase enrichment and stability of heavy metals (HMs) during solid waste pyrolysis through experimental and theoretical methods, and compared with kaolinite (Kao). Experimental results demonstrated that Hal was superior to Kao in improving the solid-phase enrichment of HMs. Adding Hal reduced the proportion of HMs in the unstable fraction (F1+F2), consequently lowering the environmental risk of biochar and the extractable state of HMs. Through Grand canonical Monte Carlo and Density Functional Theory (DFT) simulations, the adsorption amounts and adsorption mechanisms of Cd/Pb compound on Hal/Kao surfaces were analyzed. The adsorption amounts of HMs by Hal were significantly higher than Kao and decreased with increasing temperature, and the difference in adsorption performance caused by structural bending was negligible. The DFT results indicated that Cd/Pb monomers were stabilized by establishing covalent bonds with OH or reactive O atoms on the Al-(0 0 1) surface, whereas the covalent bonds with ionic bonding properties formed between Cl atoms and unsaturated Al atoms played a crucial role in stabilizing HM chlorides. This study highlights the potential of Hal in stabilizing HMs during pyrolysis without requiring any modifications.

Keywords: heavy metals, halloysite, density functional theory, grand canonical Monte Carlo

Procedia PDF Downloads 49

Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

Procedia PDF Downloads 304

Authors: Shinsuke Udagawa, Masato Yamagishi, Masanori Ota

Abstract:

The Schlieren method, which has been conventionally used to visualize high-speed flows, has disadvantages such as the complexity of the experimental setup and the inability to quantitatively analyze the amount of refraction of light. The Background Oriented Schlieren (BOS) method proposed by Meier is one of the measurement methods that solves the problems, as mentioned above. The refraction of light is used for BOS method same as the Schlieren method. The BOS method is characterized using a digital camera to capture the images of the background behind the observation area. The images are later analyzed by a computer to quantitatively detect the amount of shift of the background image. The experimental setup for BOS does not require concave mirrors, pinholes, or color filters, which are necessary in the conventional Schlieren method, thus simplifying the experimental setup. However, the defocusing of the observation results is caused in case of using BOS method. Since the focus of camera on the background image leads to defocusing of the observed object. The defocusing of object becomes greater with increasing the distance between the background and the object. On the other hand, the higher sensitivity can be obtained. Therefore, it is necessary to adjust the distance between the background and the object to be appropriate for the experiment, considering the relation between the defocus and the sensitivity. The purpose of this study is to experimentally clarify the effect of defocus on density field reconstruction. In this study, the visualization experiment of underexpanded jet using BOS measurement system with ronchi ruling as the background that we constructed, have been performed. The reservoir pressure of the jet and the distance between camera and axis of jet is fixed, and the distance between background and axis of jet has been changed as the parameter. The images have been later analyzed by using personal computer to quantitatively detect the amount of shift of the background image from the comparison between the background pattern and the captured image of underexpanded jet. The quantitatively measured amount of shift have been reconstructed into a density flow field using the Abel transformation and the Gradstone-Dale equation. From the experimental results, it is found that the reconstructed density image becomes blurring, and noise becomes decreasing with increasing the distance between background and axis of underexpanded jet. Consequently, it is cralified that the sensitivity constant should be greater than 20, and the circle of confusion diameter should be less than 2.7mm at least in this experimental setup.

Keywords: BOS method, underexpanded jet, abel transformation, density field visualization

Procedia PDF Downloads 41

Authors: A.Zitouni, S.Bentata, B.Bouadjemi, T.Lantri, W. Benstaali, Z.Aziz, S.Cherid, A. Sefir

Abstract:

Using the first-principles method, we investigate the structural, electronic, and magnetic properties of the diluted magnetic semiconductors CdCoTe and CdMnTe in the zinc blende phase with 12.5% of Cr. The calculations are performed by a developed full potential augmented plane wave (FP-L/APW) method within the spin density functional theory (DFT). As exchange–correlation potential, we used the new generalized gradient approximation GGA. Structural properties are determined from the total energy calculations and we found that these compounds are stable in the ferromagnetic phase. We discuss the electronic structures, total and partial densities of states and local moments. Finally, CdCoTe and CdMnTe in the zinc-blend phase show the half-metallic ferromagnetic nature and are expected to be potential materials for spintronic devices.

Keywords: DFT, GGA, band structures, half-metallic, spintronics

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Authors: Sobiya George, Anna Dora Gudmundsdottir

Abstract:

The 2-hydroxychalcones form an important group of organic compounds not only because of their pharmacological properties but also because they are intermediates in the biosynthesis of flavanones. We studied the photoreactivity of 2-hydroxychalcone derivatives in aprotic solvent acetonitrile and found that their photochemistry is concentration-dependent. Irradiation of 2-hydroxychalcone derivatives with 365 nm light emitting diode (LED) in dilute concentration selectively forms flavanones, whereas, at higher concentrations, an additional photoproduct is observed. However, the application of the continuous photo-flow method resulted in the selective formation of flavanones even at higher concentrations. To understand the reaction mechanism and explain the concentration-dependent photoreactivity of 2-hydroxychalcones, we preformed trapping studies with tris(trimethylsilyl)silane, nanosecond laser flash photolysis, and time dependent-density functional theory (TD-DFT) calculations.

Keywords: flavanones, hydroxychalcones, laser flash photolysis, TD-DFT calculations

Procedia PDF Downloads 121

Authors: U. Amin, A. Talib, S. A. Qureshi, M. J. Hossain, G. Ahmad

Abstract:

The choice evaluation between oil-immersed and dry-type transformers is often controlled by cost, location, and application. This paper compares the electrical performance of liquid- filled and dry-type transformers, which will assist the customer to choose the right and efficient ones for particular applications. An accurate assessment of the time-average flux density, electric field intensity and voltage distribution in an oil-insulated and a dry-type transformer have been computed and investigated. The detailed transformer modeling and analysis has been carried out to determine electrical parameter distributions. The models of oil-immersed and dry-type transformers are developed and solved by using the finite element method (FEM) to compare the electrical parameters. The effects of non-uniform and non-coherent voltage gradient, flux density and electric field distribution on the power losses and insulation properties of transformers are studied in detail. The results show that, for the same voltage and kilo-volt-ampere (kVA) rating, oil-immersed transformers have better insulation properties and less hysteresis losses than the dry-type.

Keywords: finite element method, flux density, transformer, voltage gradient

Procedia PDF Downloads 248

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

Procedia PDF Downloads 296

Authors: Harihara Subramaniam Salem Chandrasekaran

Abstract:

Scrum framework is built upon emphasises on self-management and cross-functionality around which the framework is built upon. However, in reality, many organisations that adapt scrum are having functional structures and hierarchy. In such cases, the scrum teams are built with a mixture of people from different functionalities to deliver specific products and projects. For instance, every scrum team would be having a designer, developer or tester, etc.; who will make their own contribution to an increment. This results in people centric dependencies for delivering an increment and thus creating bottlenecks at certain times. This paper presents in detail how functional silos are a challenge to the scrum teams and hinder the incremental deliver of value to customers. The study has been conducted with 14 individuals from the software industry from different functional departments, and the findings summarize that functional silos are naturally formed due to the organizational dynamics and hierarchy and the mindset of being confined within the silos is detrimental to the fundamental values of agile and scrum. The paper also sheds light on what the individuals propose to overcome the silo mindset within the scrum team and focus on continuous improvement in delivery excellence.

Keywords: agile, scrum, cross-functional, functional silos

Procedia PDF Downloads 106

Authors: S. B. Provost, Susan Sheng

Abstract:

An alternative bivariate density estimation methodology is introduced in this presentation. The proposed approach involves estimating the density function associated with the marginal distribution of each of the two variables by means of the saddlepoint approximation technique and applying a bivariate polynomial adjustment to the product of these density estimates. Since the saddlepoint approximation is utilized in the context of density estimation, such estimates are determined from empirical cumulant-generating functions. In the univariate case, the saddlepoint density estimate is itself adjusted by a polynomial. Given a set of observations, the coefficients of the polynomial adjustments are obtained from the sample moments. Several illustrative applications of the proposed methodology shall be presented. Since this approach relies essentially on a determinate number of sample moments, it is particularly well suited for modeling massive data sets.

Keywords: density estimation, empirical cumulant-generating function, moments, saddlepoint approximation

Procedia PDF Downloads 248

Authors: Toshiyuki Satoh, Hiroki Hara, Naoki Saito, Jun-ya Nagase, Norihiko Saga

Abstract:

This paper addresses a control system design for a table drive system based on the disturbance observer (DOB)-based predictive functional critical control (PFCC). To empower the previously developed DOB-based PFC to handle constraints on controlled outputs, we propose to take a critical control approach. To this end, we derive the transfer function representation of the PFC controller, and yield a detailed design procedure. The effectiveness of the proposed method is confirmed through an experimental evaluation.

Keywords: critical control, disturbance observer, mechatronics, motion control, predictive functional control, table drive systems

Procedia PDF Downloads 459

Authors: Serge B. Provost

Abstract:

Numerous statistical inference and modeling methodologies are based on sample moments rather than the actual observations. A result justifying the validity of this approach is introduced. More specifically, it will be established that given the first n moments of a sample of size n, one can recover the original n sample points. This implies that a sample of size n and its first associated n moments contain precisely the same amount of information. However, it is efficient to make use of a limited number of initial moments as most of the relevant distributional information is included in them. Two types of density estimation techniques that rely on such moments will be discussed. The first one expresses a density estimate as the product of a suitable base density and a polynomial adjustment whose coefficients are determined by equating the moments of the density estimate to the sample moments. The second one assumes that the derivative of the logarithm of a density function can be represented as a rational function. This gives rise to a system of linear equations involving sample moments, the density estimate is then obtained by solving a differential equation. Unlike kernel density estimation, these methodologies are ideally suited to model ‘big data’ as they only require a limited number of moments, irrespective of the sample size. What is more, they produce simple closed form expressions that are amenable to algebraic manipulations. They also turn out to be more accurate as will be shown in several illustrative examples.

Keywords: density estimation, log-density, polynomial adjustments, sample moments

Procedia PDF Downloads 129

Authors: Sung-Won Seo, Jang-Young Choi

Abstract:

The rare earth magnets used in synchronous generators offer many advantages, including high efficiency, greatly reduced the size, and weight. The permanent magnet linear synchronous generator (PMLSG) allows for direct drive without the need for a mechanical device. Therefore, the PMLSG is well suited to translational applications, such as wave energy converters and free piston energy converters. This manuscript compares the effects of different magnetization patterns on the characteristics of double-sided PMLSGs in slotless stator structures. The Halbach array has a higher flux density in air-gap than the Vertical array, and the advantages of its performance and efficiency are widely known. To verify the advantage of Halbach array, we apply a finite element method (FEM) and analytical method. In general, a FEM and an analytical method are used in the electromagnetic analysis for determining model characteristics, and the FEM is preferable to magnetic field analysis. However, the FEM is often slow and inflexible. On the other hand, the analytical method requires little time and produces accurate analysis of the magnetic field. Therefore, the flux density in air-gap and the Back-EMF can be obtained by FEM. In addition, the results from the analytical method correspond well with the FEM results. The model of the Halbach array reveals less copper loss than the model of the Vertical array, because of the Halbach array’s high output power density. The model of the Vertical array is lower core loss than the model of Halbach array, because of the lower flux density in air-gap. Therefore, the current density in the Vertical model is higher for identical power output. The completed manuscript will include the magnetic field characteristics and structural features of both models, comparing various results, and specific comparative analysis will be presented for the determination of the best model for application in a wave energy converting system.

Keywords: wave energy converter, permanent magnet linear synchronous generator, finite element method, analytical method

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Authors: Parvin Malhami

Abstract:

The purpose of the present study was to investigate the effects of two functional and functional stretching methods of the leg muscles on a selection of kinematical and kinetic indicators among women with ankle instability. Twenty-four persons were targeted and randomly divided into the functional exercise (8 persons), extra-functional exercise (8 persons) and control (8 persons) groups on the basis of inclusion and exclusion criteria. The experimental groups received stretching for eight weeks, 3 sessions each week, and the control group merely performed its daily activities. Then, in order to measure the pre -test and post -test variables, the dorsi flexion, Plantar flexion and ground reaction force were investigated and measured. Data were analyzed using paired T-test and independent T-tests at a significant level of 0.05. All statistical analyses were conducted using SPSS 25 software. The results of the T-test showed the significant effect of eight weeks of functional and Extra functional exercises on dorsi Flexion, Plantar Flexion and ground reaction force. (P≤ 0/001). The results of this study showed that the implementation of the functional and Extra-functional exercise protocol had an impact on the amount of Ankle dorsi Flexion and the Plantar felxion of women with an ankle instability. It was also found that muscle flexibility following the stretch ability of the gastrocnemius muscles facilitates the walking of the wrist installation by affecting the amount of wrist flexion, so these people are recommended to use the functional and extra-functional exercise protocol.

Keywords: functional stretching, extra functional stretching, dorsi flexion, plantar flexion

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