Search results for: System Dynamics

Authors: Ornst J., Voracek J., Allouache A., Allouache D.

Abstract:

Lack of resources for road infrastructure financing is a problem that currently affects not only eastern European economies but also many other countries especially in relation to the impact of global financial crisis. In this context, we are talking about the socalled short-investment problem as a result of long-term lack of investment resources. Based on an analysis of road infrastructure financing in the Czech Republic this article points out at weaknesses of current system and proposes a long-term planning methodology supported by system approach. Within this methodology and using created system dynamic model the article predicts the development of short-investment problem in the Country and in reaction on the downward trend of certain sources the article presents various scenarios resulting from the change of the structure of financial sources. In the discussion the article focuses more closely on the possibility of introduction of tax on vehicles instead of taxes with declining revenue streams and estimates its approximate price in relation to reaching various solutions of short-investment in time.

Keywords: Road financing, road infrastructure development, system dynamics

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Authors: Lukasz Peronski, Roy Bratley, Derek B. Ingham, Lin Ma, Mohamed Pourkashanian, StephenTaylor

Abstract:

The aim of the study was to investigate the possible use of commercial Computational Fluid Dynamics (CFD) software in the design process of a domestic gas boiler. Because of the limited computational resources some simplifications had to be made in order to contribute to the design in a reasonable timescale. The porous media model was used in order to simulate the influence of the pressure drop characteristic of particular elements of a heat transfer system on the water-flow distribution in the system. Further, a combination of CFD analyses and spread sheet calculations was used in order to solve the flow distribution problem.

Keywords: CFD, domestic gas boilers, flow distribution, heatexchanger, porous media

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Authors: M. Almeshal, M. O. Tokhi, K. M. Goher

Abstract:

A novel design of two-wheeled robotic vehicle with moving payload is presented in this paper. A mathematical model describing the vehicle dynamics is derived and simulated in Matlab Simulink environment. Two control strategies were developed to stabilise the vehicle in the upright position. A robust Proportional- Integral-Derivative (PID) control strategy has been implemented and initially tested to measure the system performance, while the second control strategy is to use a hybrid fuzzy logic controller (FLC). The results are given on a comparative basis for the system performance in terms of disturbance rejection, control algorithms robustness as well as the control effort in terms of input torque.

Keywords: double inverted pendulum, modelling, robust control, simulation,

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Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

Abstract:

The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: Biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory.

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Authors: O. P. Misra, Preety Kalra

Abstract:

It is well recognized that the green house gases such as Chlorofluoro Carbon (CFC), CH4, CO2 etc. are responsible directly or indirectly for the increase in the average global temperature of the Earth. The presence of CFC is responsible for the depletion of ozone concentration in the atmosphere due to which the heat accompanied with the sun rays are less absorbed causing increase in the atmospheric temperature of the Earth. The gases like CH4 and CO2 are also responsible for the increase in the atmospheric temperature. The increase in the temperature level directly or indirectly affects the dynamics of interacting species systems. Therefore, in this paper a mathematical model is proposed and analysed using stability theory to asses the effects of increasing temperature due to greenhouse gases on the survival or extinction of populations in a prey-predator system. A threshold value in terms of a stress parameter is obtained which determines the extinction or existence of populations in the underlying system.

Keywords: Equilibria, Green house gases, Model, Populations, Stability.

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Authors: Chih-Hui Chiu, Chun-Hsien Lin

Abstract:

In this study, a robust intelligent backstepping tracking control (RIBTC) system combined with adaptive output recurrent cerebellar model articulation control (AORCMAC) and H∞ control technique is proposed for wheeled inverted pendulums (WIPs) real-time control with exact system dynamics unknown. Moreover, a robust H∞ controller is designed to attenuate the effect of the residual approximation errors and external disturbances with desired attenuation level. The experimental results indicate that the WIPs can stand upright stably when using the proposed RIBTC.

Keywords: Wheeled inverted pendulum, backsteppingtracking control, H∞ control, adaptive output recurrentcerebellar model articulation control.

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Authors: D.Toghraie, A.R.Azimian

Abstract:

Molecular dynamics simulation of annular flow boiling in a nanochannel with 70000 particles is numerically investigated. In this research, an annular flow model is developed to predict the superheated flow boiling heat transfer characteristics in a nanochannel. To characterize the forced annular boiling flow in a nanochannel, an external driving force F ext ranging from 1to12PN (PN= Pico Newton) is applied along the flow direction to inlet fluid particles during the simulation. Based on an annular flow model analysis, it is found that saturation condition and superheat degree have great influences on the liquid-vapor interface. Also, the results show that due to the relatively strong influence of surface tension in small channel, the interface between the liquid film and vapor core is fairly smooth, and the mean velocity along the stream-wise direction does not change anymore.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD), Annular Flow Boiling

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Authors: M. F. Haroun, T. A. Gulliver

Abstract:

In this paper, an encryption algorithm is proposed for real-time image encryption. The scheme employs a dual chaotic generator based on a three dimensional (3D) discrete Lorenz attractor. Encryption is achieved using non-autonomous modulation where the data is injected into the dynamics of the master chaotic generator. The second generator is used to permute the dynamics of the master generator using the same approach. Since the data stream can be regarded as a random source, the resulting permutations of the generator dynamics greatly increase the security of the transmitted signal. In addition, a technique is proposed to mitigate the error propagation due to the finite precision arithmetic of digital hardware. In particular, truncation and rounding errors are eliminated by employing an integer representation of the data which can easily be implemented. The simple hardware architecture of the algorithm makes it suitable for secure real-time applications.

Keywords: Chaotic systems, image encryption, 3D Lorenz attractor, non-autonomous modulation, FPGA.

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Authors: Sun Lim, Il-Kyun Jung

Abstract:

This paper describes a newly designed decentralized nonlinear control strategy to control a robot manipulator. Based on the concept of the nonlinear state feedback theory and decentralized concept is developed to improve the drawbacks in previous works concerned with complicate intelligent control and low cost effective sensor. The control methodology is derived in the sense of Lyapunov theorem so that the stability of the control system is guaranteed. The decentralized algorithm does not require other joint angle and velocity information. Individual Joint controller is implemented using a digital processor with nearly actuator to make it possible to achieve good dynamics and modular. Computer simulation result has been conducted to validate the effectiveness of the proposed control scheme under the occurrence of possible uncertainties and different reference trajectories. The merit of the proposed control system is indicated in comparison with a classical control system.

Keywords: Robot manipulator control, nonlinear controller, Lyapunov based stability, Interconnection compensation.

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Authors: G. Trigui, B. Laroche, M. Miquel, B. Dubreucq, A. Trubuil

Abstract:

The subcellular organelles called oil bodies (OBs) are lipid-filled quasi-spherical droplets produced from the endoplasmic reticulum (ER) and then released into the cytoplasm during seed development. It is believed that an OB grows by coalescence with other OBs and that its stability depends on the composition of oleosins, major proteins inserted in the hemi membrane that covers OBs. In this study, we measured the OB-volume distribution from different genotypes of A. thaliana after 7, 8, 9, 10 and 11 days of seed development. In order to test the hypothesis of OBs dynamics, we developed a simple mathematical model using non-linear differential equations inspired from the theory of coagulation. The model describes the evolution of OB-volume distribution during the first steps of seed development by taking into consideration the production of OBs, the increase of triacylglycerol volume to be stored, and the growth by coalescence of OBs. Fitted parameters values show an increase in the OB production and coalescence rates in A. thaliana oleosin mutants compared to wild type.

Keywords: Biogenesis, coalescence, oil body, oleosin, population dynamics.

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Authors: Jui-Pui Hung, Yu-Sheng Lai, Tzuo-Liang Luo, Kung-Da Wu, Yun-Ji Zhan

Abstract:

This study presented the investigation of the influence of the tool holder interface stiffness on the dynamic characteristics of a spindle tool system. The interface stiffness was produced by drawbar force on the tool holder, which tends to affect the spindle dynamics. In order to assess the influence of interface stiffness on the vibration characteristic of spindle unit, we first created a three dimensional finite element model of a high speed spindle system integrated with tool holder. The key point for the creation of FEM model is the modeling of the rolling interface within the angular contact bearings and the tool holder interface. The former can be simulated by a introducing a series of spring elements between inner and outer rings. The contact stiffness was calculated according to Hertz contact theory and the preload applied on the bearings. The interface stiffness of the tool holder was identified through the experimental measurement and finite element modal analysis. Current results show that the dynamic stiffness was greatly influenced by the tool holder system. In addition, variations of modal damping, static stiffness and dynamic stiffness of the spindle tool system were greatly determined by the interface stiffness of the tool holder which was in turn dependent on the draw bar force applied on the tool holder. Overall, this study demonstrates that identification of the interface characteristics of spindle tool holder is of very importance for the refinement of the spindle tooling system to achieve the optimum machining performance.

Keywords: Dynamic stiffness, Drawbar force, Interface stiffness, Spindle-tool holder.

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Authors: Marco Kennemann, Steffen C. Eickemeyer, Peter Nyhuis

Abstract:

An increasingly dynamic and complex environment poses huge challenges to production enterprises, especially with regards to logistics. The Logistic Operating Curve Theory, developed at the Institute of Production Systems and Logistics (IFA) of the Leibniz University of Hanover, is a recognized approach to describing logistic interactions, nevertheless, it reaches its limits when it comes to the dynamic aspects. In order to facilitate a timely and optimal Logistic Positioning a method is developed for quickly and reliably identifying dynamic processing states.

Keywords: Dynamics, Logistic Operating Curves, Production Logistics, Production Planning and Control

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Authors: Chanin Park, Sundarapandian Thangapandian, Yuno Lee, Minky Son, Shalini John, Young-sik Sohn, Keun Woo Lee

Abstract:

Hypertension is characterized with stress on the heart and blood vessels thus increasing the risk of heart attack and renal diseases. The Renin angiotensin system (RAS) plays a major role in blood pressure control. Renin is the enzyme that controls the RAS at the rate-limiting step. Our aim is to develop new drug-like leads which can inhibit renin and thereby emerge as therapeutics for hypertension. To achieve this, molecular dynamics (MD) simulation and receptor-based pharmacophore modeling were implemented, and three rennin-inhibitor complex structures were selected based on IC50 value and scaffolds of inhibitors. Three pharmacophore models were generated considering conformations induced by inhibitor. The compounds mapped to these models were selected and subjected to drug-like screening. The identified hits were docked into the active site of renin. Finally, hit1 satisfying the binding mode and interaction energy was selected as possible lead candidate to be used in novel renin inhibitors.

Keywords: Renin inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling

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Authors: Santhakumar M., Asokan T.

Abstract:

This paper addresses the problem of trajectory tracking control of an underactuated autonomous underwater vehicle (AUV) in the horizontal plane. The underwater vehicle under consideration is not actuated in the sway direction, and the system matrices are not assumed to be diagonal and linear, as often found in the literature. In addition, the effect of constant bias of environmental disturbances is considered. Using backstepping techniques and the tracking error dynamics, the system states are stabilized by forcing the tracking errors to an arbitrarily small neighborhood of zero. The effectiveness of the proposed control method is demonstrated through numerical simulations. Simulations are carried out for an experimental vehicle for smooth, inertial, two dimensional (2D) reference trajectories such as constant velocity trajectory (a circle maneuver – constant yaw rate), and time varying velocity trajectory (a sinusoidal path – sinusoidal yaw rate).

Keywords: autonomous underwater vehicle, system matrices, tracking control, time – varying feed back, underactuated control.

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Authors: Adil Loya, Ali Haider, Arslan A. Ghaffor, Abubaker Siddique

Abstract:

Simulation and modelling of Unmanned Aerial Vehicle (UAV) has gained wide popularity in front of aerospace community. The demand of designing and modelling optimized control system for UAV has increased ten folds since last decade, as next generation warfare is dependent on unmanned technologies. Therefore, this research focuses on the simulation of nonlinear UAV dynamics on Simulink and its integration with Flightgear. There has been lots of research on implementation of optimizing control using Simulink, however, there are fewer known techniques to simulate these dynamics over Flightgear and a tedious technique of acquiring data has been tackled in this research horizon. Sending data to Flightgear is easy but receiving it from Simulink is not that straight forward, i.e. we can only receive control data on the output. However, in this research we have managed to get the data out from the Flightgear by implementation of level 2 s-function block within Simulink. Moreover, the results captured from Flightgear over a Universal Datagram Protocol (UDP) communication are then compared with the attitude signal that were sent previously. This provide useful information regarding the difference in outputs attained from Simulink to Flightgear. It was found that values received on Simulink were in high agreement with that of the Flightgear output. And complete study has been conducted in a discrete way.

Keywords: aerospace, flight control, FlightGear, communication, Simulink

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Authors: S. Levitsky

Abstract:

Acoustic properties of polymeric liquids are high sensitive to free gas traces in the form of fine bubbles. Their presence is typical for such liquids because of chemical reactions, small wettability of solid boundaries, trapping of air in technological operations, etc. Liquid temperature influences essentially its rheological properties, which may have an impact on the bubble pulsations and sound propagation in the system. The target of the paper is modeling of the liquid temperature effect on single bubble dynamics and sound dispersion and attenuation in polymeric solution with spherical gas bubbles. The basic sources of attenuation (heat exchange between gas in microbubbles and surrounding liquid, rheological and acoustic losses) are taken into account. It is supposed that in the studied temperature range the interface mass transfer has a minor effect on bubble dynamics. The results of the study indicate that temperature raise yields enhancement of bubble pulsations and increase in sound attenuation in the near-resonance range and may have a strong impact on sound dispersion in the liquid-bubble mixture at frequencies close to the resonance frequency of bubbles.

Keywords: Sound propagation, gas bubbles, temperature effect, polymeric liquid.

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Authors: D. Toghraie, A. R. Azimian

Abstract:

In this paper, the Lennard -Jones potential is applied to molecules of liquid argon as well as its vapor and platinum as solid surface in order to perform a non-equilibrium molecular dynamics simulation to study the microscopic aspects of liquid-vapor-solid interactions. The channel is periodic in x and y directions and along z direction it is bounded by atomic walls. It was found that density of the liquids near the solid walls fluctuated greatly and that the structure was more like a solid than a liquid. This indicates that the interactions of solid and liquid molecules are very strong. The resultant surface tension, liquid density and vapor density are found to be well predicted when compared with the experimental data for argon. Liquid and vapor densities were found to depend on the cutoff radius which induces the use of P3M (particle-particle particle-mesh) method which was implemented for evaluation of force and surface tension.

Keywords: Lennard-Jones Potential, Molecular DynamicsSimulation, Periodic Boundary Conditions (PBC), Non-EquilibriumMolecular Dynamics (NEMD).

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Authors: Hideki.Kobayashi, Hiroshi.Osada

Abstract:

The service industry accounts for about 70% of GDP of Japan, and the importance of the service innovation is pointed out. The importance of the system use and the support service increases in the information system that is one of the service industries. However, because the system is not used enough, the purpose for which it was originally intended cannot often be achieved in the CRM system. To promote the use of the system, the effective service method is needed. It is thought that the service model's making and the clarification of the success factors are necessary to improve the operation service of the CRM system. In this research the model of the operation service in the CRM system is made.

Keywords: Information system, Operation service, Serviceinnovation, Solution

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Authors: J.Yojina, W. Ngamsaad, N. Nuttavut, D.Triampo, Y. Lenbury, W. Triampo, P. Kanthang, S.Sriyab

Abstract:

The dynamics of Min proteins plays a center role in accurate cell division. Although the nucleoids may presumably play an important role in prokaryotic cell division, there is a lack of models to account for its participation. In this work, we apply the lattice Boltzmann method to investigate protein oscillation based on a mesoscopic model that takes into account the nucleoid-s role. We found that our numerical results are in reasonably good agreement with the previous experimental results On comparing with the other computational models without the presence of nucleoids, the highlight of our finding is that the local densities of MinD and MinE on the cytoplasmic membrane increases, especially along the cell width, when the size of the obstacle increases, leading to a more distinct cap-like structure at the poles. This feature indicated the realistic pattern and reflected the combination of Min protein dynamics and nucleoid-s role.

Keywords: lattice Boltzmann method, cell division, Minproteins oscillation, nucleoid

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Authors: López-Gutiérrez R.M., Rodríguez-Orozco E., Cruz-Hernández C., Inzunza-González E., Posadas-Castillo C., García-Guerrero E.E., Cardoza-Avendaño L.

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In this paper, we use Generalized Hamiltonian systems approach to synchronize a modified sixth-order Chua's circuit, which generates hyperchaotic dynamics. Synchronization is obtained between the master and slave dynamics with the slave being given by an observer. We apply this approach to transmit private information (analog and binary), while the encoding remains potentially secure.

Keywords: Hyperchaos synchronization, sixth-order Chua's circuit, observers, simulation, secure communication.

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Authors: Dong-Hyun Kim, Yoo-Han Kim

Abstract:

In this study, aeroelastic response and performance analyses have been conducted for a 5MW-Class composite wind turbine blade model. Advanced coupled numerical method based on computational fluid dynamics (CFD) and computational flexible multi-body dynamics (CFMBD) has been developed in order to investigate aeroelastic responses and performance characteristics of the rotating composite blade. Reynolds-Averaged Navier-Stokes (RANS) equations with k-ω SST turbulence model were solved for unsteady flow problems on the rotating turbine blade model. Also, structural analyses considering rotating effect have been conducted using the general nonlinear finite element method. A fully implicit time marching scheme based on the Newmark direct integration method is applied to solve the coupled aeroelastic governing equations of the 3D turbine blade for fluid-structure interaction (FSI) problems. Detailed dynamic responses and instantaneous velocity contour on the blade surfaces which considering flow-separation effects were presented to show the multi-physical phenomenon of the huge rotating wind- turbine blade model.

Keywords: Computational Fluid Dynamics (CFD), Computational Multi-Body Dynamics (CMBD), Reynolds-averageNavier-Stokes (RANS), Fluid Structure Interaction (FSI), FiniteElement Method (FEM)

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Authors: Carlos Gonzalez

Abstract:

When communicating using private and secure keys, there is always the doubt as to the identity of the message creator. We introduce an algorithm that uses the personal typing rhythm (keystroke dynamics) of the message originator to increase the trust of the authenticity of the message originator by the message recipient. The methodology proposes the use of a Rhythm Certificate Authority (RCA) to validate rhythm information. An illustrative example of the communication between Bob and Alice and the RCA is included. An algorithm of how to communicate with the RCA is presented. This RCA can be an independent authority or an enhanced Certificate Authority like the one used in public key infrastructure (PKI).

Keywords: Personal rhythm, public-key encryption, authentication, digital signature, keystroke dynamics.

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Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

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In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: Anti-cancer drug, center of Mass, interaction energy, molecular dynamics simulation, nanocarrier.

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Authors: Mansour A. Al Qubeissi

Abstract:

The current paper presents a numerical approach in solving the conjugate heat transfer problems. A heat conduction code is coupled internally with a computational fluid dynamics solver for developing a couple conjugate heat transfer solver. Methodology of treating non-matching meshes at interface has also been proposed. The validation results of 1D and 2D cases for the developed conjugate heat transfer code have shown close agreement with the solutions given by analysis.

Keywords: Computational Fluid Dynamics, Conjugate Heat transfer, Heat Conduction, Heat Transfer

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Authors: Wajid A. Chishty, Stephen D. Lepera, Uri Vandsburger

Abstract:

Thermoacoustic instabilities in combustors have remained a topic of investigation for over a few decades due to the challenges it posses to the operation of low emission gas turbines. For combustors burning liquid fuel, understanding the cause-andeffect relationship between spray combustion dynamics and thermoacoustic oscillations is imperative for the successful development of any control methodology for its mitigation. The paper presents some very unique operating characteristics of a kerosene-fueled diffusion type combustor undergoing limit-cycle oscillations. Combustor stability limits were mapped using three different-sized injectors. The results show that combustor instability depends on the characteristics of the fuel spray. A simple analytic analysis is also reported in support of a plausible explanation for the unique combustor behavior. The study indicates that high amplitude acoustic pressure in the combustor may cause secondary breakdown of fuel droplets resulting in premixed pre-vaporized type burning of the diffusion type combustor.

Keywords: Secondary droplet breakup, Spray dynamics, Taylor Analogy Breakup Model, Thermoacoustic instabilities.

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Authors: A. Izadbakhsh, M. M. Fateh

Abstract:

A model-free robust control (MFRC) approach is proposed for position control of robot manipulators in the state space. The control approach is verified analytically to be robust subject to uncertainties including external disturbances, unmodeled dynamics, and parametric uncertainties. There is a high flexibility to work on different systems including actuators by the use of the proposed control approach. The proposed control approach can guarantee the robustness of control system. A PUMA 560 robot driven by geared permanent magnet dc motors is simulated. The simulation results show a satisfactory performance for control system under technical specifications. KeywordsModel-free, robust control, position control, PUMA 560.

Keywords: Model-free, robust control, position control, PUMA 560.

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Authors: Mario Gianni, Manuel A. Ruiz Garcia, Fiora Pirri

Abstract:

In this work, we present a Bayesian non-parametric approach to model the motion control of ATVs. The motion control model is based on a Dirichlet Process-Gaussian Process (DP-GP) mixture model. The DP-GP mixture model provides a flexible representation of patterns of control manoeuvres along trajectories of different lengths and discretizations. The model also estimates the number of patterns, sufficient for modeling the dynamics of the ATV.

Keywords: Dirichlet processes, Gaussian processes, robot control learning, tracked vehicles.

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Authors: Patrick Maier, Marcus Tönnis, Gudrun Klinker

Abstract:

Spatial understanding and the understanding of dynamic change in the spatial structure of molecules during a reaction is essential for designing new molecules. Knowing the physical processes in the reactions helps to speed up the designing process. To support the designer with the correct representation of the designed molecule as well as showing the dynamic behavior of the whole reacting system is the goal of our application. Our system shows the spatial deformation of the molecules at every time interval by minimizing the energy level of the molecules. The position and orientation of the molecules can be intuitively controlled by manipulating objects of the real world using Augmented Reality techniques. Our approach has the potential to speed up the design of new molecules and help students to understand the chemical processes better.

Keywords: Augmented Augmented Chemical Reactions, Augmented Reality, chemistry, education.

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Authors: Mohamed Elhakeem, A. N. Thanos Papanicolaou, Christopher Wilson, Yi-Jia Chang

Abstract:

In this study, a physically-based, modeling framework was developed to predict saturated hydraulic conductivity (K_sat) dynamics in the Clear Creek Watershed (CCW), Iowa. The modeling framework integrated selected pedotransfer functions and watershed models with geospatial tools. A number of pedotransfer functions and agricultural watershed models were examined to select the appropriate models that represent the study site conditions. Models selection was based on statistical measures of the models’ errors compared to the K_sat field measurements conducted in the CCW under different soil, climate and land use conditions. The study has shown that the predictions of the combined pedotransfer function of Rosetta and the Water Erosion Prediction Project (WEPP) provided the best agreement to the measured K_sat values in the CCW compared to the other tested models. Therefore, Rosetta and WEPP were integrated with the Geographic Information System (GIS) tools for visualization of the data in forms of geospatial maps and prediction of K_sat variability in CCW due to the seasonal changes in climate and land use activities. 

Keywords: Saturated hydraulic conductivity, pedotransfer functions, watershed models, geospatial tools.

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Authors: Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Marta A. S. Perez, Irina S. Moreira, António J. M.Ribeiro, Ana R. A. P. Neves, Maria J. Ramos, Pedro A. Fernandes

Abstract:

In this work we report the recent progresses that have been achieved by our group in the last half decade on the field of computational proteomics. Specifically, we discuss the application of Molecular Dynamics Simulations and Electronic Structure Calculations in drug design, in the clarification of the structural and dynamic properties of proteins and enzymes and in the understanding of the catalytic and inhibition mechanism of cancer-related enzymes. A set of examples illustrate the concepts and help to introduce the reader into this important and fast moving field.

Keywords: Enzyme, Molecular Dynamics, Protein, Quantum Mechanics.

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