Search results for: functional gradient material

Authors: Xiaobai Li, Li Li, Yujin Hu, Weiming Deng, Zhe Ding

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A size-dependent Euler–Bernoulli beam model, which accounts for nonlocal stress field, strain gradient field and higher order inertia force field, is derived based on the nonlocal strain gradient theory considering velocity gradient effect. The governing equations and boundary conditions are derived both in dimensional and dimensionless form by employed the Hamilton principle. The analytical solutions based on different continuum theories are compared. The effect of higher order inertia terms is extremely significant in high frequency range. It is found that there exists an asymptotic frequency for the proposed beam model, while for the nonlocal strain gradient theory the solutions diverge. The effect of strain gradient field in thickness direction is significant in low frequencies domain and it cannot be neglected when the material strain length scale parameter is considerable with beam thickness. The influence of each of three size effect parameters on the natural frequencies are investigated. The natural frequencies increase with the increasing material strain gradient length scale parameter or decreasing velocity gradient length scale parameter and nonlocal parameter.

Keywords: Euler-Bernoulli Beams, free vibration, higher order inertia, Nonlocal Strain Gradient Theory, velocity gradient

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Authors: S. Ansari Sadrabadi, G. H. Rahimi

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In this paper, thick walled Cylindrical tanks or tubes made of functionally graded material under internal pressure and temperature gradient are studied. Material parameters have been considered as power functions. They play important role in the elastoplastic behavior of these materials. To clarify their role, different materials with different parameters have been used under temperature gradient. Finally, their effect and loading effect have been determined in first yield point. Also, the important role of temperature gradient was also shown. At the end the study has been results obtained from changes in the elastic modulus and yield stress. Also special attention is also given to the effects of this internal pressure and temperature gradient in the creation of tensile and compressive stresses.

Keywords: FGM, cylindrical pressure tubes, small deformation theory, yield onset, thermal loading

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Authors: Nadia Ben Youssef, Aicha Bouzid

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Gradient estimation is one of the most fundamental tasks in the field of image processing in general, and more particularly for color images since that the research in color image gradient remains limited. The widely used gradient method is Di Zenzo’s gradient operator, which is based on the measure of squared local contrast of color images. The proposed gradient mechanism, presented in this paper, is based on the principle of the Di Zenzo’s approach using quaternion representation. This edge detector is compared to a marginal approach based on multiscale product of wavelet transform and another vector approach based on quaternion convolution and vector gradient approach. The experimental results indicate that the proposed color gradient operator outperforms marginal approach, however, it is less efficient then the second vector approach.

Keywords: gradient, edge detection, color image, quaternion

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Authors: M. A. Lahmer, K. Guergouri

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The ferromagnetic properties of carbon-doped ZnO (ZnO:CO) and hydrogenated carbon-doped ZnO (ZnO:CO+H) are investigated using the density functional tight binding (DFTB) method. Our results reveal that CO-doped ZnO is a ferromagnetic material with a magnetic moment of 1.3 μB per carbon atom. The presence of hydrogen in the material in the form of CO-H complex decreases the total magnetism of the material without suppressing ferromagnetism. However, the system in this case becomes quickly antiferromagnetic when the C-C separation distance was increased.

Keywords: ZnO, carbon, hydrogen, ferromagnetism, density functional tight binding

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Authors: Danni Cong, Meiping Wu, Hua Mu, Xiaofeng He, Junxiang Lian, Juliang Cao, Shaokun Cai, Hao Qin

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Gravity field is of great significance in geoscience, national economy and national security, and gravitational gradient measurement has been extensively studied due to its higher accuracy than gravity measurement. Gravity gradient sensor, being one of core devices of the gravity gradient instrument, plays a key role in measuring accuracy. Therefore, this paper starts from analyzing the working principle of the gravity gradient sensor by Newton’s law, and then considers the relative motion between inertial and non-inertial systems to build a relatively adequate mathematical model, laying a foundation for the measurement error calibration, measurement accuracy improvement.

Keywords: gravity gradient, gravity gradient sensor, accelerometer, single-axis rotation modulation

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Authors: Ahmad Alhawarat, Mustafa Mamat, Mohd Rivaie, Ismail Mohd

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Conjugate gradient method has been enormously used to solve large scale unconstrained optimization problems due to the number of iteration, memory, CPU time, and convergence property, in this paper we find a new class of nonlinear conjugate gradient coefficient with global convergence properties proved by exact line search. The numerical results for our new βK give a good result when it compared with well-known formulas.

Keywords: conjugate gradient method, conjugate gradient coefficient, global convergence

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Authors: Ladislav Écsi, Roland Jančo

Abstract:

Contemporary multiplicative plasticity models assume that the body's intermediate configuration consists of an assembly of locally unloaded neighbourhoods of material particles that cannot be reassembled together to give the overall stress-free intermediate configuration since the neighbourhoods are not necessarily compatible with each other. As a result, the plastic deformation gradient, an inelastic component in the multiplicative split of the deformation gradient, cannot be integrated, and the material particle moves from the initial configuration to the intermediate configuration without a position vector and a plastic displacement field when plastic flow occurs. Such behaviour is incompatible with the continuum theory and the continuum physics of elastoplastic deformations, and the related material models can hardly be denoted as truly continuum-based. The paper presents a proper continuum-based reformulation of current problems in finite strain plasticity. It will be shown that the incompatible neighbourhoods in real material are modelled by the product of the plastic multiplier and the yield surface normal when the plastic flow is defined in the current configuration. The incompatible plastic factor can also model the neighbourhoods as the solution of the system of differential equations whose coefficient matrix is the above product when the plastic flow is defined in the intermediate configuration. The incompatible tensors replace the compatible spatial plastic velocity gradient in the former case or the compatible plastic deformation gradient in the latter case in the definition of the plastic flow rule. They act as local imperfections but have the same position vector as the compatible plastic velocity gradient or the compatible plastic deformation gradient in the definitions of the related plastic flow rules. The unstressed intermediate configuration, the unloaded configuration after the plastic flow, where the residual stresses have been removed, can always be calculated by integrating either the compatible plastic velocity gradient or the compatible plastic deformation gradient. However, the corresponding plastic displacement field becomes permanent with both elastic and plastic components. The residual strains and stresses originate from the difference between the compatible plastic/permanent displacement field gradient and the prescribed incompatible second-order tensor characterizing the plastic flow in the definition of the plastic flow rule, which becomes an assignment statement rather than an equilibrium equation. The above also means that the elastic and plastic factors in the multiplicative split of the deformation gradient are, in reality, gradients and that there is no problem with the continuum physics of elastoplastic deformations. The formulation is demonstrated in a numerical example using the regularized Mooney-Rivlin material model and modified equilibrium statements where the intermediate configuration is calculated, whose analysis results are compared with the identical material model using the current equilibrium statements. The advantages and disadvantages of each formulation, including their relationship with multiplicative plasticity, are also discussed.

Keywords: finite strain plasticity, continuum formulation, regularized Mooney-Rivlin material model, compatibility

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Authors: Alexandra Andrade Brandão Soares, Paulo Batista Gonçalves

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Using a modal expansion that satisfies the boundary and continuity conditions and expresses the modal couplings characteristic of cylindrical shells in the nonlinear regime, the equations of motion are discretized using the Galerkin method. The resulting algebraic equations are solved by the Newton-Raphson method, thus obtaining the nonlinear frequency-amplitude relation. Finally, a parametric analysis is conducted to study the influence of the geometry of the shell, the gradient of the functional material and vibration modes on the degree and type of nonlinearity of the cylindrical shell, which is the main contribution of this research work.

Keywords: cylindrical shells, dynamics, functionally graded material, nonlinear vibrations

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Authors: M. Yaqub Khan, Usman Shabbir

Abstract:

History of plasma reveals that continuous struggle of experimentalists and theorists are not fruitful for confinement up to now. It needs a change to bring the research through entropy. Approximately, all the quantities like number density, temperature, electrostatic potential, etc. are connected to entropy. Therefore, it is better to change the way of research. In ion temperature gradient mode with the help of Braginskii model, Boltzmannian electrons, effect of velocity shear is studied inculcating entropy in the magnetoplasma. New dispersion relation is derived for ion temperature gradient mode, and dependence on entropy gradient drift is seen. It is also seen velocity shear enhances the instability but in anomalous transport, its role is not seen significantly but entropy. This work will be helpful to the next step of tokamak and space plasmas.

Keywords: entropy, velocity shear, ion temperature gradient mode, drift

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Authors: Belloufi Mohammed, Sellami Badreddine

Abstract:

This paper deals with a new nonlinear modified three-term conjugate gradient algorithm for solving large-scale unstrained optimization problems. The search direction of the algorithms from this class has three terms and is computed as modifications of the classical conjugate gradient algorithms to satisfy both the descent and the conjugacy conditions. An example of three-term conjugate gradient algorithm from this class, as modifications of the classical and well known Hestenes and Stiefel or of the CG_DESCENT by Hager and Zhang conjugate gradient algorithms, satisfying both the descent and the conjugacy conditions is presented. Under mild conditions, we prove that the modified three-term conjugate gradient algorithm with Wolfe type line search is globally convergent. Preliminary numerical results show the proposed method is very promising.

Keywords: unconstrained optimization, three-term conjugate gradient, sufficient descent property, line search

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Authors: Tejeet Singh, Harmanjit Singh

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Creep behavior of thick-walled functionally graded cylinder consisting of AlSiC and subjected to internal pressure and high temperature has been analyzed. The functional relationship between strain rate with stress can be described by the well-known threshold stress based creep law with a stress exponent of five. The effect of imposing non-linear particle gradient on the distribution of creep stresses in the thick-walled functionally graded composite cylinder has been investigated. The study revealed that for the assumed non-linear particle distribution, the radial stress decreases throughout the cylinder, whereas the tangential, axial and effective stresses have averaging effect. The strain rates in the functionally graded composite cylinder could be reduced to significant extent by employing non-linear gradient in the distribution of reinforcement.

Keywords: functionally graded material, pressure, steady state creep, thick-cylinder

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Authors: Mustafa Arda, Metin Aydogdu

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Carbon nanotubes (CNTs) have many possible application areas because of their superior physical properties. Nonlocal Theory, which unlike the classical theories, includes the size dependency. Nonlocal Stress and Strain Gradient approaches can be used in nanoscale static and dynamic analysis. In the present study, torsional vibration of CNTs was investigated according to nonlocal stress and strain gradient theories. Effects of the small scale parameters to the non-dimensional frequency were obtained. Results were compared with the Molecular Dynamics Simulation and Lattice Dynamics. Strain Gradient Theory has shown more weakening effect on CNT according to the Stress Gradient Theory. Combination of both theories gives more acceptable results rather than the classical and stress or strain gradient theory according to Lattice Dynamics.

Keywords: torsional vibration, carbon nanotubes, nonlocal gradient theory, stress, strain

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Authors: Stella Sten, Peter Hedström, Joakim Odqvist, Susanne Norgren

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Two functionally graded cemented carbide samples have been produced by local addition of Titanium carbide (TiC) to a pressed Tungsten carbide and Cobalt, WC-10 wt% Co, green body prior to sintering, with the aim of creating a gradient in both composition and grain size in the as-sintered component. The two samples differ only by the in-going WC particle size, where one sub-micron and one coarse WC particle size have been chosen for comparison. The produced sintered samples had a gradient, thus a non-homogenous structure. The Titanium (Ti), Cobalt (Co), and Carbon (C) concentration profiles have been investigated using SEM-EDS and WDS; in addition, the Vickers hardness profile has been measured. Moreover, the Ti concentration profile has been simulated using DICTRA software and compared with experimental results. The concentration and hardness profiles show a similar trend for both samples. Ti and C levels decrease, as expected from the area of TiC application, whereas Co increases towards the edge of the samples. The non-homogenous composition affects the number of stable phases and WC grain size evolution. The sample with finer in-going WC grain size shows a shorter gamma (γ) phase zone and a larger difference in WC grain size compared to the coarse-grained sample. Both samples show, independent of the composition, the presence of abnormally large grains.

Keywords: cemented carbide, functional gradient material, grain growth, sintering

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Authors: B. Sellami, Y. Laskri, M. Belloufi

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Conjugate gradient methods are an important class of methods for unconstrained optimization, especially for large-scale problems. Recently, they have been much studied. In this paper, a new family of conjugate gradient method is proposed for unconstrained optimization. This method includes the already existing two practical nonlinear conjugate gradient methods, which produces a descent search direction at every iteration and converges globally provided that the line search satisfies the Wolfe conditions. The numerical experiments are done to test the efficiency of the new method, which implies the new method is promising. In addition the methods related to this family are uniformly discussed.

Keywords: conjugate gradient method, global convergence, line search, unconstrained optimization

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Authors: B. Sellami, M. Belloufi

Abstract:

Conjugate gradient methods are an important class of methods for unconstrained optimization, especially for large-scale problems. Recently, they have been much studied. In this paper, we propose a new two-parameter family of conjugate gradient methods for unconstrained optimization. The two-parameter family of methods not only includes the already existing three practical nonlinear conjugate gradient methods, but also has other family of conjugate gradient methods as subfamily. The two-parameter family of methods with the Wolfe line search is shown to ensure the descent property of each search direction. Some general convergence results are also established for the two-parameter family of methods. The numerical results show that this method is efficient for the given test problems. In addition, the methods related to this family are uniformly discussed.

Keywords: unconstrained optimization, conjugate gradient method, line search, global convergence

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Authors: M. Taibeche, L. Guerbous, M. Kechouane, R. Nedjar, T. Zergoug

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It is known that Y2O3 Material is the most important among the sesquioxides within the general class of refractory ceramics. Indeed, this compound has many applications such as sintering optical windows, components for rare-earth doped lasers as well as inorganic scintillators in the detection scintillation. In particular Eu2+ and Ce3+ are favored dopants in many the scintillators due to its allowed optical 5d-4f transition. In this work, we present new results concerning structural and electronic properties of Ce-doped Y2O3, investigated by density functional theory (DFT), using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional and DFT+U two approaches. When, we compared the results from the two methods we obtain a good agreement available experimental data. Furthermore, the effect of cerium on the material has also been studied and discussed in the same framework.

Keywords: DFT, vienne ab initio simulation packages, scintillators, Heyd–Scuseria–Ernzerhof (HSE) hybrid functional

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Authors: A. Selmi, A. Bisharat

Abstract:

Using Fourier transform and based on the Mindlin's 2^nd gradient model that involves two length scale parameters, the Green's function, the Eshelby tensor, and the Eshelby-like tensor for a spherical inclusion are derived. It is proved that the Eshelby tensor consists of two parts; the classical Eshelby tensor and a gradient part including the length scale parameters which enable the interpretation of the size effect. When the strain gradient is not taken into account, the obtained Green's function and Eshelby tensor reduce to its analogue based on the classical elasticity. The Eshelby tensor in and outside the inclusion, the volume average of the gradient part and the Eshelby-like tensor are explicitly obtained. Unlike the classical Eshelby tensor, the results show that the components of the new Eshelby tensor vary with the position and the inclusion dimensions. It is demonstrated that the contribution of the gradient part should not be neglected.

Keywords: Eshelby tensor, Eshelby-like tensor, Green’s function, Mindlin’s 2nd gradient model, spherical inclusion

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Authors: Changqiao Wu, Guoqing Ding, Xin Chen

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In this paper, ways of modeling dynamic measurement systems are discussed. Specially, for linear system with single-input single-output, it could be modeled with shallow neural network. Then, gradient based optimization algorithms are used for searching the proper coefficients. Besides, method with normal equation and second order gradient descent are proposed to accelerate the modeling process, and ways of better gradient estimation are discussed. It shows that the mathematical essence of the learning objective is maximum likelihood with noises under Gaussian distribution. For conventional gradient descent, the mini-batch learning and gradient with momentum contribute to faster convergence and enhance model ability. Lastly, experimental results proved the effectiveness of second order gradient descent algorithm, and indicated that optimization with normal equation was the most suitable for linear dynamic models.

Keywords: dynamic system modeling, neural network, normal equation, second order gradient descent

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Authors: B. Bouadjemia, M. Houaria, S. Haida, Y. B. Idriss, A, Akham, M. Matouguia, A. Gasmia, T. Lantria, S. Bentataa

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It have investigated the structural, optoelectronic, elastic and thermodynamic properties of KGeX₃ (X = F, Cl and Br) using the density functional theory (DFT) with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke-Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material.The results show that the band structure of the metalloid halide perovskites KGeX₃ (X = F, Cl and Br) have a semiconductor behavior with direct band gap at R-R direction, the gap energy values for each compound as following: 2.83, 1.27 and 0.79eV respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity and absorption coefficient, are investigated. As results, these compounds are competent candidates for optoelectronic and photovoltaic devices in this range of the energy spectrum.

Keywords: density functional theory (DFT), semiconductor behavior, metalloid halide perovskites, optical propertie and photovoltaic devices

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Authors: Mantai Chen, Johnny Ching Ming Ho

Abstract:

The stress-strain relationship of concrete under flexure is one of the essential parameters in assessing ultimate flexural strength capacity of RC beams. Currently, the concrete stress-strain curve in flexure is obtained by incorporating a constant scale-down factor of 0.85 in the uniaxial stress-strain curve. However, it was revealed that strain gradient would improve the maximum concrete stress under flexure and concrete stress-strain curve is strain gradient dependent. Based on the strain-gradient-dependent concrete stress-strain curve, the investigation of the combined effects of strain gradient and concrete strength on flexural strength of RC beams was extended to high strength concrete up to 100 MPa by theoretical analysis. As an extension and application of the authors’ previous study, a new flexural strength design method incorporating the combined effects of strain gradient and concrete strength is developed. A set of equivalent rectangular concrete stress block parameters is proposed and applied to produce a series of design charts showing that the flexural strength of RC beams are improved with strain gradient effect considered.

Keywords: beams, equivalent concrete stress block, flexural strength, strain gradient

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Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

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The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect the tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, density functional theory, diluted agnetic semiconductors, ferromagnetic materials, FP-L(APW+lo)

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Authors: Meng Wu

Abstract:

Motion planning is a common task required to be fulfilled by robots. A strategy combining Ant Colony Optimization (ACO) and gravity gradient inversion algorithm is proposed for motion planning of mobile robots. In this paper, in order to realize optimal motion planning strategy, the cost function in ACO is designed based on gravity gradient inversion algorithm. The obstacles around mobile robot can cause gravity gradient anomalies; the gradiometer is installed on the mobile robot to detect the gravity gradient anomalies. After obtaining the anomalies, gravity gradient inversion algorithm is employed to calculate relative distance and orientation between mobile robot and obstacles. The relative distance and orientation deduced from gravity gradient inversion algorithm is employed as cost function in ACO algorithm to realize motion planning. The proposed strategy is validated by the simulation and experiment results.

Keywords: motion planning, gravity gradient inversion algorithm, ant colony optimization

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Authors: Hyon I. Paek, Sang Rim Kim, Hyon A. Ryu

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In functional linear regression, one typical problem is to reduce dimension. Compared with multivariate linear regression, functional linear regression is regarded as an infinite-dimensional case, and the main task is to reduce dimensions of functional response and functional predictors. One common approach is to adapt functional principal component analysis (FPCA) on functional predictors and then use a few leading functional principal components (FPC) to predict the functional model. The leading FPCs estimated by the typical FPCA explain a major variation of the functional predictor, but these leading FPCs may not be mostly correlated with the functional response, so they may not be significant in the prediction for response. In this paper, we propose a supervised functional principal component analysis method for a functional response model with FPCs obtained by considering the correlation of the functional response. Our method would have a better prediction accuracy than the typical FPCA method.

Keywords: supervised, functional principal component analysis, functional response, functional linear regression

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Authors: Yuanhao Gao, Ping Lin, Kees Weijer

Abstract:

An optimal control system model is proposed for the cell flow in the process of chick embryo gastrulation in this paper. The target is to determine the cellular interaction forces which are hard to measure. This paper will take an approach to investigate the forces with the idea of the inverse problem. By choosing the forces as the control variable and regarding the cell flow as Stokes fluid, an objective functional will be established to match the numerical result of cell velocity with the experimental data. So that the forces could be determined by minimizing the objective functional. The Lagrange multiplier method is utilized to derive the state and adjoint equations consisting the optimal control system, which specifies the first-order necessary conditions. Finite element method is used to discretize and approximate equations. A conjugate gradient algorithm is given for solving the minimum solution of the system and determine the forces.

Keywords: optimal control model, Stokes equation, conjugate gradient method, finite element method, chick embryo gastrulation

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Authors: Shengzhu Cao, Hui Zhou, Gan Wu, Lanxi Wanhg, Kaifeng Zhang, Rui Wang, Hu Wang

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The functional micro and nanostructures, which can endow material surface with unique properties such as super-absorptance, hydrophobic and drag reduction. Recently, femtosecond laser ablation has been demonstrated to be a promising technology for surface functional micro and nanostructures fabrication. In this paper, using femtosecond laser ablation processing technique, we fabricated functional micro and nanostructures on Ti and Al alloy surfaces, test results showed that processed surfaces have 82%~96% absorptance over a broad wavelength range from ultraviolet to infrared. The surface function properties, which determined by micro and nanostructures, could be modulated by variation laser parameters. These functional surfaces may find applications in such areas as photonics, plasmonics, spaceborne devices, thermal radiation sources, solar energy absorbers and biomedicine.

Keywords: surface functional, micro and nanostructures, femtosecond laser, ablation

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Authors: Robert van Ling, Alexander Schwahn, Shanhua Lin, Ken Cook, Frank Steiner, Rowan Moore, Mauro de Pra

Abstract:

Purpose: Demonstration of fast high resolution charge variant analysis for monoclonal antibody (mAb) therapeutics within 5 minutes. Methods: Three commercially available mAbs were used for all experiments. The charge variants of therapeutic mAbs (Bevacizumab, Cetuximab, Infliximab, and Trastuzumab) are analyzed on a strong cation exchange column with a linear pH gradient separation method. The linear gradient from pH 5.6 to pH 10.2 is generated over time by running a linear pump gradient from 100% Thermo Scientific™ CX-1 pH Gradient Buffer A (pH 5.6) to 100% CX-1 pH Gradient Buffer B (pH 10.2), using the Thermo Scientific™ Vanquish™ UHPLC system. Results: The pH gradient method is generally applicable to monoclonal antibody charge variant analysis. In conjunction with state-of-the-art column and UHPLC technology, ultra fast high-resolution separations are consistently achieved in under 5 minutes for all mAbs analyzed. Conclusion: The linear pH gradient method is a platform method for mAb charge variant analysis. The linear pH gradient method can be easily optimized to improve separations and shorten cycle times. Ultra-fast charge variant separation is facilitated with UHPLC that complements, and in some instances outperforms CE approaches in terms of both resolution and throughput.

Keywords: charge variants, ion exchange chromatography, monoclonal antibody, UHPLC

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Authors: Yuanhao Gao, Pin Lin, Kees Weijer

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In this paper, we will determine the external body force distribution with analysis of stokes fluid motion using mathematical modelling and numerical approaching. The body force distribution is regarded as the unknown variable and could be determined by the idea of optimal control theory. The Stokes flow motion and its velocity are generated by given forces in a unit square domain. A regularized objective functional is built to match the numerical result of flow velocity with the generated velocity data. So that the force distribution could be determined by minimizing the value of objective functional, which is also the difference between the numerical and experimental velocity. Then after utilizing the Lagrange multiplier method, some partial differential equations are formulated consisting the optimal control system to solve. Finite element method and conjugate gradient method are used to discretize equations and deduce the iterative expression of target body force to compute the velocity numerically and body force distribution. Programming environment FreeFEM++ supports the implementation of this model.

Keywords: optimal control model, Stokes equation, finite element method, conjugate gradient method

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Authors: Hamza Rekab Djabri, Salah Daoud

Abstract:

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

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

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Authors: Belloufi Mohammed, Sellami Badreddine

Abstract:

Conjugate gradient methods have played a special role for solving large scale optimization problems due to the simplicity of their iteration, convergence properties and their low memory requirements. In this work, we propose a new class of conjugate gradient methods which ensures sufficient descent. Moreover, we propose a new search direction with the Wolfe line search technique for solving unconstrained optimization problems, a global convergence result for general functions is established provided that the line search satisfies the Wolfe conditions. Our numerical experiments indicate that our proposed methods are preferable and in general superior to the classical conjugate gradient methods in terms of efficiency and robustness.

Keywords: unconstrained optimization, conjugate gradient method, sufficient descent property, numerical comparisons

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Authors: Aigul Manapova

Abstract:

We consider an optimal control problem in the higher coefficient of nonlinear equations with a divergent elliptic operator and unbounded nonlinearity, and the Dirichlet boundary condition. The conditions imposed on the coefficients of the state equation are assumed to hold only in a small neighborhood of the exact solution to the original problem. This assumption suggests that the state equation involves nonlinearities of unlimited growth and considerably expands the class of admissible functions as solutions of the state equation. We obtain formulas for the first partial derivatives of the objective functional with respect to the control functions. To calculate the gradients the numerical solutions of the state and adjoint problems are used. We also prove that the gradient of the cost function is Lipchitz continuous.

Keywords: cost functional, differentiability, divergent elliptic operator, optimal control, unbounded nonlinearity

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