Search results for: molecular dynamics method

Authors: Chyn Liaw, Chun-Wei Tung, Shinn-Jang Ho, Shinn-Ying Ho

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The γ-turns play important roles in protein folding and molecular recognition. The prediction and analysis of γ-turn types are important for both protein structure predictions and better understanding the characteristics of different γ-turn types. This study proposed a physicochemical property-based decision tree (PPDT) method to interpretably predict γ-turn types. In addition to the good prediction performance of PPDT, three simple and human interpretable IF-THEN rules are extracted from the decision tree constructed by PPDT. The identified informative physicochemical properties and concise rules provide a simple way for discriminating and understanding γ-turn types.

Keywords: Classification and regression tree (CART), γ-turn, Physicochemical properties, Protein secondary structure.

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Authors: Ding Guo-hao, Li Hua, Wang Wen-long

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A parallel computational fluid dynamics code has been developed for the study of aerodynamic heating problem in hypersonic flows. The code employs the 3D Navier-Stokes equations as the basic governing equations to simulate the laminar hypersonic flow. The cell centered finite volume method based on structured grid is applied for spatial discretization. The AUSMPW+ scheme is used for the inviscid fluxes, and the MUSCL approach is used for higher order spatial accuracy. The implicit LU-SGS scheme is applied for time integration to accelerate the convergence of computations in steady flows. A parallel programming method based on MPI is employed to shorten the computing time. The validity of the code is demonstrated by comparing the numerical calculation result with the experimental data of a hypersonic flow field around a blunt body.

Keywords: Aerodynamic Heating, AUSMPW+, MPI, ParallelComputation

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Authors: Manikanta Prasad Banda, Che Hua Yang

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Anti-symmetric wave propagation along the particle motion of the wedge waves is known as anti-symmetric flexural (ASF) modes which travel along the wedge tips of the mid-plane apex with a small truncation. This paper investigates the characteristics of the ASF modes propagation with the wedge tip crack. The simulation and experimental results obtained by a three-dimensional (3-D) finite element model explained the contact acoustic non-linear (CAN) behavior in explicit dynamics in ABAQUS and the ultrasonic non-destructive testing (NDT) method is used for defect detection. The effect of various parameters on its high and low-level conversion modes are known for complex reflections and transmissions involved with direct reflections and transmissions. The results are used to predict the location of crack through complex transmission and reflection coefficients.

Keywords: ASF mode, crack detection, finite elements method, laser ultrasound technique, wedge waves.

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Authors: S. Desouky, A. Al sabagh , M. Betiha, A. Badawi, A. Ghanem, S. Khalil

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Two Amphiphilic catalysts, iron (III) dodecylbenzene sulfonate and nickel (II) dodecylbenzene sulfonate, were synthesized and used in the catalytic aquathermolysis of heavy crude oil to reduce its viscosity. The prepared catalysts exhibited good performance in the aquathermolysis and the viscosity is reduced by ~ 78.9 % for Egyptian heavy crude oil. The chemical and physical properties of heavy oil both before and after reaction were investigated by FT-IR, dynamic viscosity, molecular weight and SARA analysis. The results indicated that the content of resin, asphaltene, average molecular weight and sulfur content of heavy oil is reduced after the catalytic aquathermolysis.

Keywords: Amphiphilic catalyst, Aquathermolysis, Heavy oil, Viscosity reduction.

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Authors: M. G. Murtaza, E. E. Tzirtzilakis, M. Ferdows

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Biomagnetic fluid dynamics is an interdisciplinary field comprising engineering, medicine, and biology. Bio fluid dynamics is directed towards finding and developing the solutions to some of the human body related diseases and disorders. This article describes the flow and heat transfer of two dimensional, steady, laminar, viscous and incompressible biomagnetic fluid over a non-linear stretching sheet in the presence of magnetic dipole. Our model is consistent with blood fluid namely biomagnetic fluid dynamics (BFD). This model based on the principles of ferrohydrodynamic (FHD). The temperature at the stretching surface is assumed to follow a power law variation, and stretching velocity is assumed to have a nonlinear form with signum function or sign function. The governing boundary layer equations with boundary conditions are simplified to couple higher order equations using usual transformations. Numerical solutions for the governing momentum and energy equations are obtained by efficient numerical techniques based on the common finite difference method with central differencing, on a tridiagonal matrix manipulation and on an iterative procedure. Computations are performed for a wide range of the governing parameters such as magnetic field parameter, power law exponent temperature parameter, and other involved parameters and the effect of these parameters on the velocity and temperature field is presented. It is observed that for different values of the magnetic parameter, the velocity distribution decreases while temperature distribution increases. Besides, the finite difference solutions results for skin-friction coefficient and rate of heat transfer are discussed. This study will have an important bearing on a high targeting efficiency, a high magnetic field is required in the targeted body compartment.

Keywords: Biomagnetic fluid, FHD, nonlinear stretching sheet, slip parameter.

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Authors: Mojca Ciglaric, Andrej Krevl, Matjaž Pancur, Tone Vidmar

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P2P Networks are highly dynamic structures since their nodes – peer users keep joining and leaving continuously. In the paper, we study the effects of network change rates on query routing efficiency. First we describe some background and an abstract system model. The chosen routing technique makes use of cached metadata from previous answer messages and also employs a mechanism for broken path detection and metadata maintenance. Several metrics are used to show that the protocol behaves quite well even with high rate of node departures, but above a certain threshold it literally breaks down and exhibits considerable efficiency degradation.

Keywords: Network dynamics, overlay network, P2P system, routing efficiency.

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Authors: Ali K. M. Al-Nasrawi, Uday A. Al-Hamdany, Sarah M. Hamylton, Brian G. Jones, Yasir M. Alyazichi

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Surface elevation dynamics have always responded to disturbance regimes. Creating Digital Elevation Models (DEMs) to detect surface dynamics has led to the development of several methods, devices and data clouds. DEMs can provide accurate and quick results with cost efficiency, in comparison to the inherited geomatics survey techniques. Nowadays, remote sensing datasets have become a primary source to create DEMs, including LiDAR point clouds with GIS analytic tools. However, these data need to be tested for error detection and correction. This paper evaluates various DEMs from different data sources over time for Apple Orchard Island, a coastal site in southeastern Australia, in order to detect surface dynamics. Subsequently, 30 chosen locations were examined in the field to test the error of the DEMs surface detection using high resolution global positioning systems (GPSs). Results show significant surface elevation changes on Apple Orchard Island. Accretion occurred on most of the island while surface elevation loss due to erosion is limited to the northern and southern parts. Concurrently, the projected differential correction and validation method aimed to identify errors in the dataset. The resultant DEMs demonstrated a small error ratio (≤ 3%) from the gathered datasets when compared with the fieldwork survey using RTK-GPS. As modern modelling approaches need to become more effective and accurate, applying several tools to create different DEMs on a multi-temporal scale would allow easy predictions in time-cost-frames with more comprehensive coverage and greater accuracy. With a DEM technique for the eco-geomorphic context, such insights about the ecosystem dynamic detection, at such a coastal intertidal system, would be valuable to assess the accuracy of the predicted eco-geomorphic risk for the conservation management sustainability. Demonstrating this framework to evaluate the historical and current anthropogenic and environmental stressors on coastal surface elevation dynamism could be profitably applied worldwide.

Keywords: DEMs, eco-geomorphic-dynamic processes, geospatial information science. Remote sensing, surface elevation changes.

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Authors: J.S.C. Prentice

Abstract:

The RK1GL2X3 method is a numerical method for solving initial value problems in ordinary differential equations, and is based on the RK1GL2 method which, in turn, is a particular case of the general RKrGLm method. The RK1GL2X3 method is a fourth-order method, even though its underlying Runge-Kutta method RK1 is the first-order Euler method, and hence, RK1GL2X3 is considerably more efficient than RK1. This enhancement is achieved through an implementation involving triple-nested two-point Gauss- Legendre quadrature.

Keywords: RK1GL2X3, RK1GL2, RKrGLm, Runge-Kutta, Gauss-Legendre, initial value problem, local error, global error.

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Authors: Weishou Shen, Dong Liu, Di Ji, Haoyun Shen, Naifeng Lin

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Based on the field investigation and long term remote sensing data, the dynamics of the alpine wetland in the river basin and their response to climate change were studied. Results showed the alpine wetlands accounted for 3.73% of total basin in 2010. Lake and river appeared an increasing trend in the past 30 years, with an increase of 34.36 % and 24.57%. However, swamp exhibited a tendency of decreasing with 233.74 km2. Annual average temperature, maximum temperature, minimum temperature and precipitation in the river basin all exhibited an increasing trend, whereas relative humidity exhibited a decreasing trend. Ice and snow melting are main reasons of lake and river area enhancement and swamp area descend. There existed 91.78%-97.86% of reduced swamp converted into lakes on the basis of remote sensing image interpretation. China-s government policy of implementing development in the river basin is the major driving force of artificial wetland growth.

Keywords: alpine wetland dynamics, climate change, Yarlung Zangbo River basin

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Authors: Mohammed Salem Alzahrani

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In this paper the optimality of the solution of an existing real word assignment problem known as the seat assignment problem using Seat Assignment Method (SAM) is discussed. SAM is the newly driven method from three existing methods, Hungarian Method, Northwest Corner Method and Least Cost Method in a special way that produces the easiness & fairness among all methods that solve the seat assignment problem.

Keywords: Assignment Problem, Hungarian Method, Least Cost Method, Northwest Corner Method, Seat Assignment Method (SAM), A Real Word Assignment Problem.

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Authors: Tae-Hyub Hong, Choeng-Ryul Choi, Chang-Nyung Kim

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Human heart valves diseased by congenital heart defects, rheumatic fever, bacterial infection, cancer may cause stenosis or insufficiency in the valves. Treatment may be with medication but often involves valve repair or replacement (insertion of an artificial heart valve). Bileaflet mechanical heart valves (BMHVs) are widely implanted to replace the diseased heart valves, but still suffer from complications such as hemolysis, platelet activation, tissue overgrowth and device failure. These complications are closely related to both flow characteristics through the valves and leaflet dynamics. In this study, the physiological flow interacting with the moving leaflets in a bileaflet mechanical heart valve (BMHV) is simulated with a strongly coupled implicit fluid-structure interaction (FSI) method which is newly organized based on the Arbitrary-Lagrangian-Eulerian (ALE) approach and the dynamic mesh method (remeshing) of FLUENT. The simulated results are in good agreement with previous experimental studies. This study shows the applicability of the present FSI model to the complicated physics interacting between fluid flow and moving boundary.

Keywords: Bileaflet Mechanical Heart Valve, Fluid- Structure Interaction.

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Authors: E. V. Larkin, T. A. Akimenko, A. V. Bogomolov, A. N. Privalov

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The digital control system of mobile robots (MR) control is considered. It is shown that sequential interpretation of control algorithm operators, unfolding in physical time, suggests the occurrence of time delays between inputting data from sensors and outputting data to actuators. Another destabilizing control factor is presence of backlash in the joints of an actuator with an executive unit. Complex model of control system, which takes into account the dynamics of the MR, the dynamics of the digital controller and backlash in actuators, is worked out. The digital controller model is divided into two parts: the first part describes the control law embedded in the controller in the form of a control program that realizes a polling procedure when organizing transactions to sensors and actuators. The second part of the model describes the time delays that occur in the Von Neumann-type controller when processing data. To estimate time intervals, the algorithm is represented in the form of an ergodic semi-Markov process. For an ergodic semi-Markov process of common form, a method is proposed for estimation a wandering time from one arbitrary state to another arbitrary state. Example shows how the backlash and time delays affect the quality characteristics of the MR control system functioning.

Keywords: Mobile robot, backlash, control algorithm, Von Neumann controller, semi-Markov process, time delay.

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Authors: G. B. M. Carvalho, V. A. C. Vale, E. T. L. Cöuras Ford

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With the aim of increasing the levels of comfort and security structures, the study of dynamic loads on buildings has been one of the focuses in the area of control engineering, civil engineering and architecture. Thus, this work presents a study based on simulation of the dynamics of buildings in the form of portico subjected to wind action, besides presenting an action of passive control, using for this the dynamics of the structure, consequently representing a system appropriated on environmental issues. These control systems are named the dynamic vibration absorbers.

Keywords: Dynamic vibration absorber, structure, comfort, safety, wind behavior, structure.

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Authors: Tudor Petreuş, Andrei Neamţu, Cristina Dascălu, Paul Dan Sîrbu, Carmen E. Cotrutz

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Matrix metalloproteinases (MMP) are a class of structural and functional related enzymes involved in altering the natural elements of the extracellular matrix. Most of the MMP structures are cristalographycally determined and published in WorldWide ProteinDataBank, isolated, in full structure or bound to natural or synthetic inhibitors. This study proposes an algorithm to replace missing crystallographic structures in PDB database. We have compared the results of a chosen docking algorithm with a known crystallographic structure in order to validate enzyme sites reconstruction there where crystallographic data are missing.

Keywords: matrix metalloproteinases, molecular docking, structure superposition, surface complementarity.

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Authors: Boonsrimuang P., Numsomran A., Kangwanrat S.

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The typical coupled-tanks process that is TITO plant has the difficulty in controller design because changing of system dynamics and interacting of process. This paper presents design methodology of auto-adjustable PI controller using MRAC technique. The proposed method can adjust the controller parameters in response to changes in plant and disturbance real time by referring to the reference model that specifies properties of the desired control system.

Keywords: PI controller, MRAC, Couple-tanks process

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Authors: Seifedine Kadry

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In this article, our objective is the analysis of the resolution of non-linear differential systems by combining Newton and Continuation (N-C) method. The iterative numerical methods converge where the initial condition is chosen close to the exact solution. The question of choosing the initial condition is answered by N-C method.

Keywords: Continuation Method, Newton Method, Finite Difference Method, Numerical Analysis and Non-Linear partial Differential Equation.

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Authors: M. Gómez-Gómez, M. E. Sánchez-Vergara

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Many sustainable approaches to generate electric energy have emerged in the last few decades; one of them is through solar cells. Yet, this also has the disadvantage of highly polluting inorganic semiconductor manufacturing processes. Therefore, the use of molecular semiconductors must be considered. In this work, allene compounds C24H26O4 and C24H26O5 were used as dopants to manufacture semiconductor films based on PbPc by high-vacuum evaporation technique. IR spectroscopy was carried out to determine the phase and any significant chemical changes which may occur during the thermal evaporation. According to UV-visible spectroscopy and Tauc’s model, the deposition process generated thin films with an activation energy range of 1.47 eV to 1.55 eV for direct transitions and 1.29 eV to 1.33 eV for indirect transitions. These values place the manufactured films within the range of low bandgap semiconductors. The flexible devices were manufactured: polyethylene terephthalate (PET), Indium tin oxide (ITO)/organic semiconductor/Cubic Close Packed (CCP). The characterization of the devices was carried out by evaluating electrical conductivity using the four-probe collinear method. I-V curves were obtained under different lighting conditions at room temperature. OS1 (PbPc/C24H26O4) showed an Ohmic behavior, while OS2 (PbPc/C24H26O5) reached higher current values at lower voltages. The results obtained show that the semiconductor devices doped with allene compounds can be used in the manufacture of optoelectronic devices.

Keywords: Electrical properties, optical gap, phthalocyanine, thin film.

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Authors: Permphan Dharmasaroja

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Acute disseminated encephalomyelitis (ADEM) has been reported to develop after a hymenoptera sting, but its pathogenesis is not known in detail. Myelin basic protein (MBP)- specific T cells have been detected in the blood of patients with ADEM, and a proportion of these patients develop multiple sclerosis (MS). In an attempt to understand the mechanisms underlying ADEM, molecular mimicry between hymenoptera venom peptides and the human immunodominant MBP peptide was scrutinized, based on the sequence and structural similarities, whether it was the root of the disease. The results suggest that the three wasp venom peptides have low sequence homology with the human immunodominant MBP residues 85-99. Structural similarity analysis among the three venom peptides and the MS-related HLA-DR2b (DRA, DRB1*1501)-associated immunodominant MHC binding/TCR contact residues 88-93, VVHFFK showed that hyaluronidase residues 7-12, phospholipase A1 residues 98-103, and antigen 5 residues 109-114 showed a high degree of similarity 83.3%, 100%, and 83.3% respectively. In conclusion, some wasp venom peptides, particularly phospholipase A1, may potentially act as the molecular motifs of the human 3HLA-DR2b-associated immunodominant MBP88-93, and possibly present a mechanism for induction of wasp sting-associated ADEM.

Keywords: central nervous system, Hymenoptera, myelin basicprotein, molecular mimicry.

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Authors: Chidera G. Eze, Kennedy K. Abrokwa, Chimaobi V. Okolo

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This paper empirically examines the dynamic relationship between financial deepening and economic growth in a monetary union. We find positive but weak evidence of impacts of financial deepening on growth for Gambia, Gabon and Sierra Leone. There is no evidence of any positive significant impact for Ghana and Nigeria. We argue that, the weak evidence between financial deepening and economic growth can be a consequence of the inability of assessing credit (long-term loans), credit worthiness, lack of information and low level of bank deposits by the private sector despite the improvement in the financial sector.

Keywords: Financial deepening, economic growth, dynamics, innovation accounting.

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Authors: Amin Eisazadeh, Khairul Anuar Kassim, Hadi Nur

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The expansive nature of soils containing high amounts of clay minerals can be altered through chemical stabilization, resulting in a material suitable for construction purposes. The primary objective of this investigation was to study the changes induced in the molecular structure of phosphoric acid stabilized bentonite and lateritic soil using Nuclear Magnetic Resonance (NMR) and Fourier Transform Infrared (FTIR) spectroscopy. Based on the obtained data, it was found that a surface alteration mechanism was the main reason responsible for the improvement of treated soils. Furthermore, the results indicated that the Al present in the octahedral layer of clay minerals were more amenable to chemical attacks and also partly responsible for the formation of new products.

Keywords: Bentonite, Laterite clay, Molecularcharacterization, Phosphoric acid, Stabilization

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Authors: Tomio Iwasaki, Yosuke Kawahito

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The adhesion strength and wettability at the interfaces between a polyetheretherketone (PEEK) resin and titanium dioxide (TiO2) have become more important because direct joining of PEEK resin and titanium (Ti), whose surface has usually the oxide (TiO2), is needed not only in vehicles such as airplanes, automobiles, and space vehicles, but also in medical devices such as implants. To realize strong joint between the PEEK resin and TiO2, the dependence of the adhesion strength and wettability on crystal orientations of rutile TiO2 were investigated by using molecular simulations. Molecular dynamics simulations were conducted by combining quantum-mechanics equation of electrons with Newton’s equation of motion of nuclear coordinates (atomic coordinates). By putting a PEEK-resin sphere on a rutile TiO2 surface and by heating the system to 650 K, the contact angles at the interfaces were calculated to evaluate the wettability. After the system is cooled to 300 K from 650 K, to evaluate the adhesin strength, the adhesive fracture energy is calculated as the difference between the energy of the PEEK-TiO2 attached state and that of the PEEK-TiO2 detached state. The results of the contact angles showed that PEEK resin on the TiO2(100) and that on the TiO2(001) surface has low wettability with large contact angles. On the other hand, PEEK resin on the TiO2(110) surface has high wettability with a small contact angle. The results of the adhesive fracture energies showed that the adhesion at the PEEK-resin/TiO2(100) and PEEK-resin/TiO2(001) interfaces are weak. On the other hand, the adhesion at the PEEK-resin/TiO2(110) interface is strong. To clarify the reason that the higher wettability and stronger adhesion are obtained at the PEEK/TiO2(110) interface than at the at the PEEK/TiO2(100) and PEEK/TiO2(001) interfaces, atomic configurations at the interfaces were visualized. The atomic configuration at the PEEK/TiO2(110) interface showed that the lattice-matched coherent interface is realized, and the atomic density is high. On the other hand, the atomic configuration at the PEEK/TiO2(001) interface showed the lattice-unmatched incoherent interface. The atomic configuration at the PEEK/TiO2(100) interface showed that the atomic density is very low although the lattice-matched interface is realized. Therefore, the lattice matching and the high atomic density at the PEEK/TiO2(001) interface are considered to be dominant factors in the high wettability and strong adhesion.

Keywords: Adhesion, direct joining, PEEK, TiO2, wettability.

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Authors: Ampon Dhamacharoen, Kanittha Chompuvised

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In this work, we solve multipoint boundary value problems where the boundary value conditions are equations using the Newton-Broyden Shooting method (NBSM).The proposed method is tested upon several problems from the literature and the results are compared with the available exact solution. The experiments are given to illustrate the efficiency and implementation of the method.

Keywords: Boundary value problem; Multipoint equation boundary value problems, Shooting Method, Newton-Broyden method.

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Authors: David Jones, Richard McWilliam, Alan Purvis

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Morphogenesis is the process that underpins the selforganised development and regeneration of biological systems. The ability to mimick morphogenesis in artificial systems has great potential for many engineering applications, including production of biological tissue, design of robust electronic systems and the co-ordination of parallel computing. Previous attempts to mimick these complex dynamics within artificial systems have relied upon the use of evolutionary algorithms that have limited their size and complexity. This paper will present some insight into the underlying dynamics of morphogenesis, then show how to, without the assistance of evolutionary algorithms, design cellular architectures that converge to complex patterns.

Keywords: Morphogenesis, regeneration, robustness, convergence, cellular automata.

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Authors: Amanda M. Tadini, Houssam Hajjoul, Gustavo Nicolodelli, Stéphane Mounier, Célia R. Montes, Débora M. B. P. Milori

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Soil organic matter (SOM) plays an important role in maintaining soil productivity and accounting for the promotion of biological diversity. The main components of the SOM are the humic substances which can be fractionated according to its solubility in humic acid (HA), fulvic acids (FA) and humin (HU). The determination of the chemical properties of organic matter as well as its interaction with metallic species is an important tool for understanding the structure of the humic fractions. Fluorescence spectroscopy has been studied as a source of information about what is happening at the molecular level in these compounds. Specially, soils of Amazon region are an important ecosystem of the planet. The aim of this study is to understand the molecular and structural composition of HA samples from Spodosol of Amazonia using the fluorescence Emission-Excitation Matrix (EEM) and Time Resolved Fluorescence Spectroscopy (TRFS). The results showed that the samples of HA showed two fluorescent components; one has a more complex structure and the other one has a simpler structure, which was also seen in TRFS through the evaluation of each sample lifetime. Thus, studies of this nature become important because it aims to evaluate the molecular and structural characteristics of the humic fractions in the region that is considered as one of the most important regions in the world, the Amazon.

Keywords: Amazonian soil, characterization, fluorescence, humic acid, lifetime.

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Authors: M. F. Patricio, P. M. Rosa

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In this paper a class of numerical methods to solve linear and nonlinear PDEs and also systems of PDEs is developed. The Differential Transform method associated with the Method of Lines (MoL) is used. The theory for linear problems is extended to the nonlinear case, and a recurrence relation is established. This method can achieve an arbitrary high-order accuracy in time. A variable stepsize algorithm and some numerical results are also presented.

Keywords: Method of Lines, Differential Transform Method.

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Authors: Z. Veselý, M. Honner

Abstract:

High power laser – total emissivity method (HPL-TE method) for determination of coatings relative total emissivity dependent on the temperature is introduced. Method principle, experimental and evaluation parts of the method are described. Computer model of HPL-TE method is employed to perform the sensitivity analysis of the effect of method parameters on the sample surface temperature in the positions where the surface temperature and radiation heat flux are measured.

Keywords: High temperature laser testing, measurement ofthermal properties, emissivity, coatings.

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Authors: Ibrahim Abu-Alshaikh

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In this study, a new root-finding method for solving nonlinear equations is proposed. This method requires two starting values that do not necessarily bracketing a root. However, when the starting values are selected to be close to a root, the proposed method converges to the root quicker than the secant method. Another advantage over all iterative methods is that; the proposed method usually converges to two distinct roots when the given function has more than one root, that is, the odd iterations of this new technique converge to a root and the even iterations converge to another root. Some numerical examples, including a sine-polynomial equation, are solved by using the proposed method and compared with results obtained by the secant method; perfect agreements are found.

Keywords: Iterative method, root-finding method, sine-polynomial equations, nonlinear equations.

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Authors: Sheng-Tse Wu, Wu-Sung Yao

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In this paper, a drift assist control system is proposed for remote control (RC) cars to get the perfect drift angle. A steering servo control scheme is given powerfully to assist the drift driving. A gyroscope sensor is included to detect the machine's tail sliding and to achieve a better automatic counter-steering to prevent RC car from spinning. To analysis tire traction and vehicle dynamics is used to obtain the dynamic track of RC cars. It comes with a control gain to adjust counter-steering amount according to the sensor condition. An illustrated example of 1:10 RC drift car is given and the real-time control algorithm is realized by Arduino Uno.

Keywords: Drift assist control system, remote control cars, gyroscope, vehicle dynamics.

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Authors: G. Candel, D. Naccache

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t-SNE is an embedding method that the data science community has widely used. It helps two main tasks: to display results by coloring items according to the item class or feature value; and for forensic, giving a first overview of the dataset distribution. Two interesting characteristics of t-SNE are the structure preservation property and the answer to the crowding problem, where all neighbors in high dimensional space cannot be represented correctly in low dimensional space. t-SNE preserves the local neighborhood, and similar items are nicely spaced by adjusting to the local density. These two characteristics produce a meaningful representation, where the cluster area is proportional to its size in number, and relationships between clusters are materialized by closeness on the embedding. This algorithm is non-parametric. The transformation from a high to low dimensional space is described but not learned. Two initializations of the algorithm would lead to two different embedding. In a forensic approach, analysts would like to compare two or more datasets using their embedding. A naive approach would be to embed all datasets together. However, this process is costly as the complexity of t-SNE is quadratic, and would be infeasible for too many datasets. Another approach would be to learn a parametric model over an embedding built with a subset of data. While this approach is highly scalable, points could be mapped at the same exact position, making them indistinguishable. This type of model would be unable to adapt to new outliers nor concept drift. This paper presents a methodology to reuse an embedding to create a new one, where cluster positions are preserved. The optimization process minimizes two costs, one relative to the embedding shape and the second relative to the support embedding’ match. The embedding with the support process can be repeated more than once, with the newly obtained embedding. The successive embedding can be used to study the impact of one variable over the dataset distribution or monitor changes over time. This method has the same complexity as t-SNE per embedding, and memory requirements are only doubled. For a dataset of n elements sorted and split into k subsets, the total embedding complexity would be reduced from O(n2) to O(n2/k), and the memory requirement from n2 to 2(n/k)2 which enables computation on recent laptops. The method showed promising results on a real-world dataset, allowing to observe the birth, evolution and death of clusters. The proposed approach facilitates identifying significant trends and changes, which empowers the monitoring high dimensional datasets’ dynamics.

Keywords: Concept drift, data visualization, dimension reduction, embedding, monitoring, reusability, t-SNE, unsupervised learning.

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Authors: Florin Leon, Silvia Curteanu

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Developing complete mechanistic models for polymerization reactors is not easy, because complex reactions occur simultaneously; there is a large number of kinetic parameters involved and sometimes the chemical and physical phenomena for mixtures involving polymers are poorly understood. To overcome these difficulties, empirical models based on sampled data can be used instead, namely regression methods typical of machine learning field. They have the ability to learn the trends of a process without any knowledge about its particular physical and chemical laws. Therefore, they are useful for modeling complex processes, such as the free radical polymerization of methyl methacrylate achieved in a batch bulk process. The goal is to generate accurate predictions of monomer conversion, numerical average molecular weight and gravimetrical average molecular weight. This process is associated with non-linear gel and glass effects. For this purpose, an adaptive sampling technique is presented, which can select more samples around the regions where the values have a higher variation. Several machine learning methods are used for the modeling and their performance is compared: support vector machines, k-nearest neighbor, k-nearest neighbor and random forest, as well as an original algorithm, large margin nearest neighbor regression. The suggested method provides very good results compared to the other well-known regression algorithms.

Keywords: Adaptive sampling, batch bulk methyl methacrylate polymerization, large margin nearest neighbor regression, machine learning.

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