Search results for: Organizational Dynamics

Authors: A. K. Abdel-Fattah, A. B. El-Tawil, N. A. Harraz

Abstract:

This paper focuses on the operational and strategic planning decisions related to the quayside of container terminals. We introduce an integrated operational research (OR) and system dynamics (SD) approach to solve the Berth Allocation Problem (BAP) and the Quay Crane Assignment Problem (QCAP). A BAP-QCAP optimization modeling approach which considers practical aspects not studied before in the integration of BAP and QCAP is discussed. A conceptual SD model is developed to determine the long-term effect of optimization on the system behavior factors like resource utilization, attractiveness to port, number of incoming vessels to port and port profits. The framework can be used for improving the operational efficiency of container terminals and providing a strategic view after applying optimization.

Keywords: Operational research, system dynamics, container terminal, quayside operational problems, strategic planning decisions.

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Authors: Myunggon Yoon, Jung-Ho Moon

Abstract:

In this paper, we present a transfer function representation of a general one-dimensional combustor. The input of the transfer function is a heat rate perturbation of a burner and the output is a flow velocity perturbation at the burner. This paper considers a general combustor model composed of multiple cans with different cross sectional areas, along with a non-zero flow rate.

Keywords: Thermoacoustics, dynamics, combustor, transfer function.

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Authors: M. Kaggwa

Abstract:

Technology or lack of it will play an important role in Africa-s effort to achieve inclusive development. Although a key determinant of competitiveness, new technology can exacerbate exclusion of the majority from the mainstream economic activities. To minimise potential technology exclusion while leveraging its critical role in African-s development, requires insight into technology diffusion process. Using system dynamics approach, a technology diffusion model is presented. The frequency of interaction of people exposed to and those not exposed to technology, and the technology adoption rate - the fraction of people who embrace new technologies once they are exposed, are identified as the broad factors critical to technology diffusion to wider society enabling more people to be part of the economic growth process. Based on simulation results, it is recommends that these two broad factors should form part of national policy aimed at achieving inclusive and sustainable development in Africa.

Keywords: Inclusive Development, System Dynamics, Technology, Technology diffusion.

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Authors: Anna Rogozińska-Pawełczyk

Abstract:

A psychological contract is an agreement between the employer and an employee that covers the parties’ informal and frequently non-verbalized obligations and expectations towards each other. The contract is a cognitive pattern-governing employee’s behaviour in the organization. A gap between employee’s expectations and the organizational reality may lead to difficult-to-solve conflicts or cause the employee to modify their behaviour towards organizational values and goals, if they are willing and ready to verbalize their expectations. The article discusses psychological contracts in the financial institutions in Poland. Its theoretical part outlines the types of psychological contracts in organizations (relational, transactional, and balanced) and shows the process of their verbalization. The purpose of the article is to present how the type of the psychological contract relates to employee’s readiness to verbalize it. The article ends with conclusions arising from the study.

Keywords: Customer contact staff in banks, employee expectations, financial institutions, mutual expectations, psychological contract, verbalization of the psychological contract.

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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: 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: Mohammad Akbarpour, Reza Nasiri Mahalati, Caro Lucas

Abstract:

The existence of many biological systems, especially human societies, is based on cooperative behavior [1, 2]. If natural selection favors selfish individuals, then what mechanism is at work that we see so many cooperative behaviors? One answer is the effect of network structure. On a graph, cooperators can evolve by forming network bunches [2, 3, 4]. In a research, Ohtsuki et al used the idea of iterated prisoners- dilemma on a graph to model an evolutionary game. They showed that the average number of neighbors plays an important role in determining whether cooperation is the ESS of the system or not [3]. In this paper, we are going to study the dynamics of evolution of cooperation in a social network. We show that during evolution, the ratio of cooperators among individuals with fewer neighbors to cooperators among other individuals is greater than unity. The extent to which the fitness function depends on the payoff of the game determines this ratio.

Keywords: Evolution of cooperation, Iterated prisoner's dilemma, Model dynamics, Social network structure, Intensity of selection.

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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: Marco Kennemann, Steffen C. Eickemeyer, Peter Nyhuis

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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: Jixiang Zhang, Guocheng Wang

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A dynamic of Bertrand duopoly game is analyzed, where players use different production methods and choose their prices with bounded rationality. The equilibriums of the corresponding discrete dynamical systems are investigated. The stability conditions of Nash equilibrium under a local adjustment process are studied. The stability conditions of Nash equilibrium under a local adjustment process are studied. The stability of Nash equilibrium, as some parameters of the model are varied, gives rise to complex dynamics such as cycles of higher order and chaos. On this basis, we discover that an increase of adjustment speed of bounded rational player can make Bertrand market sink into the chaotic state. Finally, the complex dynamics, bifurcations and chaos are displayed by numerical simulation.

Keywords: Bertrand duopoly model, Discrete dynamical system, Heterogeneous expectations, Nash equilibrium.

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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: Redha Elhuni, M. Munir Ahmad

Abstract:

The main purpose of this research is to construct a generic model for successful implementation of Total Quality Management (TQM) in Oil sector, and to find out the effects of this model on the organizational sustainability development (OSD) performance of Libyan oil and gas companies using the structured equation modeling (SEM) approach. The research approach covers both quantitative and qualitative methods. A questionnaire was developed in order to identify the quality factors that are seen by Libyan oil and gas companies to be critical to the success of TQM implementation. Hypotheses were developed to evaluate the impact of TQM implementation on O SD. Data analysis reveals that there is a significant positive effect of the TQM implementation on OSD. 24 quality factors are found to be critical and absolutely essential for successful TQM implementation. The results generated a structure of the TQMSD implementation framework based on the four major road map constructs (Top management commitment, employee involvement and participation, customer-driven processes, and continuous improvement culture).

Keywords: TQM, CQFs, Oil & Gas, OSD, Libya.

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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.

Abstract:

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: Yi Liu

Abstract:

In this paper, computational fluid dynamics (CFD) is utilized to characterize a prototype biolistic delivery system, the biomedical device based on the contoured-shock-tube design (CST), with the aim at investigating shocks induced flow instabilities within the contoured shock tube. The shock/interface interactions, the growth of perturbation at an interface between two fluids of different density are interrogated. The key features of the gas dynamics and gas-particle interaction are discussed

Keywords: Simulation, Shock wave, Particle, Interface, Supersonic, Richtmyer-Meshkov Instability

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Authors: Ni Ni Soe , Masahiro Nakagawa

Abstract:

Functional near infrared spectroscopy (fNIRS) is a practical non-invasive optical technique to detect characteristic of hemoglobin density dynamics response during functional activation of the cerebral cortex. In this paper, fNIRS measurements were made in the area of motor cortex from C4 position according to international 10-20 system. Three subjects, aged 23 - 30 years, were participated in the experiment. The aim of this paper was to evaluate the effects of different motor activation tasks of the hemoglobin density dynamics of fNIRS signal. The chaotic concept based on deterministic dynamics is an important feature in biological signal analysis. This paper employs the chaotic properties which is a novel method of nonlinear analysis, to analyze and to quantify the chaotic property in the time series of the hemoglobin dynamics of the various motor imagery tasks of fNIRS signal. Usually, hemoglobin density in the human brain cortex is found to change slowly in time. An inevitable noise caused by various factors is to be included in a signal. So, principle component analysis method (PCA) is utilized to remove high frequency component. The phase pace is reconstructed and evaluated the Lyapunov spectrum, and Lyapunov dimensions. From the experimental results, it can be conclude that the signals measured by fNIRS are chaotic.

Keywords: Chaos, hemoglobin, Lyapunov spectrum, motorimagery, near infrared spectroscopy (NIRS), principal componentanalysis (PCA).

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Authors: Martin Böhmer, Agatha Dabrowski, Boris Otto

Abstract:

The trend of digitization significantly changes the role of data for enterprises. Data turn from an enabler to an intangible organizational asset that requires management and qualifies as a tradeable good. The idea of a networked economy has gained momentum in the data domain as collaborative approaches for data management emerge. Traditional organizational knowledge consequently needs to be extended by comprehensive knowledge about data. The knowledge about data is vital for organizations to ensure that data quality requirements are met and data can be effectively utilized and sovereignly governed. As this specific knowledge has been paid little attention to so far by academics, the aim of the research presented in this paper is to conceptualize it by proposing a “data knowledge model”. Relevant model entities have been identified based on a design science research (DSR) approach that iteratively integrates insights of various industry case studies and literature research.

Keywords: Data management, digitization, Industry 4.0, knowledge engineering, metamodel.

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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: J. Maksimainen

Abstract:

The values of managers and employees in organizations are phenomena that have captured the interest of researchers at large. Despite this attention, there continues to be a lack of agreement on what values are and how they influence individuals, or how they are constituted in individuals- mind. In this article content-based approach is presented as alternative reference frame for exploring values. In content-based approach human thinking in different contexts is set at the focal point. Differences in valuations can be explained through the information contents of mental representations. In addition to the information contents, attention is devoted to those cognitive processes through which mental representations of values are constructed. Such informational contents are in decisive role for understanding human behavior. By applying content-based analysis to an examination of values as mental representations, it is possible to reach a deeper to the motivational foundation of behaviors, such as decision making in organizational procedures, through understanding the structure and meanings of specific values at play.

Keywords: Content-based Approach, Mental Content, Mental Representations, Organizational values, Values

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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: Cândida M. Pereira, Amílcar L. Ramalho, Jorge A. Ambrósio

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In the numerical solution of the forward dynamics of a multibody system, the positions and velocities of the bodies in the system are obtained first. With the information of the system state variables at each time step, the internal and external forces acting on the system are obtained by appropriate contact force models if the continuous contact method is used instead of a discrete contact method. The local deformation of the bodies in contact, represented by penetration, is used to compute the contact force. The ability and suitability with current cylindrical contact force models to describe the contact between bodies with cylindrical geometries with particular focus on internal contacting geometries involving low clearances and high loads simultaneously is discussed in this paper. A comparative assessment of the performance of each model under analysis for different contact conditions, in particular for very different penetration and clearance values, is presented. It is demonstrated that some models represent a rough approximation to describe the conformal contact between cylindrical geometries because contact forces are underestimated.

Keywords: Clearance joints, Contact mechanics, Contact dynamics, Internal cylindrical contact, Multibody dynamics.

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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: Andra Blumberga, Armands Gravelsins, Haralds Vigants, Dagnija Blumberga

Abstract:

The paper discovers biotechonomy development analysis by use of system dynamics modelling. The research is connected with investigations of biomass application for production of bioproducts with higher added value. The most popular bioresource is wood, and therefore, the main question today is about future development and eco-design of products. The paper emphasizes and evaluates energy sector which is open for use of wood logs, wood chips, wood pellets and so on. The main aim for this research study was to build a framework to analyse development perspectives for wood pellet production. To reach the goal, a system dynamics model of energy wood supplies, processing, and consumption is built. Production capacity, energy consumption, changes in energy and technology efficiency, required labour source, prices of wood, energy and labour are taken into account. Validation and verification tests with available data and information have been carried out and indicate that the model constitutes the dynamic hypothesis. It is found that the more is invested into pellets production, the higher the specific profit per production unit compared to wood logs and wood chips. As a result, wood chips production is decreasing dramatically and is replaced by wood pellets. The limiting factor for pellet industry growth is availability of wood sources. This is governed by felling limit set by the government based on sustainable forestry principles.

Keywords: Bioenergy, biotechonomy, system dynamics modelling, wood pellets.

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Authors: Abdelghani Boudiaf

Abstract:

The profusion of studies relating to the concept of organizational learning shows the importance that has been given to this concept in the management sciences. A few years ago, companies leaned towards ISO 9001 certification; this requires the implementation of the quality management system (QMS). In order for this objective to be achieved, companies must have a set of skills, which pushes them to develop learning through continuous training. The results of empirical research have shown that implementation of the QMS in the company promotes the development of learning. It should also be noted that several types of learning are developed in this sense. Given the nature of skills development is normative in the context of the quality demarche, companies are obliged to qualify and improve the skills of their human resources. Continuous training is the keystone to develop the necessary learning. To carry out continuous training, companies need to be able to identify their real needs by developing training plans based on well-defined engineering. The training process goes obviously through several stages. Initially, training has a general aspect, that is to say, it focuses on topics and actions of a general nature. Subsequently, this is done in a more targeted and more precise way to accompany the evolution of the QMS and also to make the changes decided each time (change of working method, change of practices, change of objectives, change of mentality, etc.). To answer our problematic we opted for the method of qualitative research. It should be noted that the case study method crosses several data collection techniques to explain and understand a phenomenon. Three cases of companies were studied as part of this research work using different data collection techniques related to this method.

Keywords: Changing mentalities, continuous training, organizational learning, quality management system, skills development.

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Authors: Nazar Younis, Raied Salman

Abstract:

It has been always observed that the effectiveness of MIS as a support tool for management decisions degenerate after time of implementation, despite the substantial investments being made. This is true for organizations at the initial stages of MIS implementations, manual or computerized. A survey of a sample of middle to top managers in business and government institutions was made. A large ratio indicates that the MIS has lost its impact on the day-to-day operations, and even the response lag time expands sometimes indefinitely. The data indicates an infant mortality phenomenon of the bathtub model. Reasons may be monotonous nature of MIS delivery, irrelevance, irreverence, timeliness, and lack of adequate detail. All those reasons collaborate to create a degree of degeneracy. We investigate and model as a bathtub model the phenomenon of MIS degeneracy that inflicts the MIS systems and renders it ineffective. A degeneracy index is developed to identify the status of the MIS system and possible remedies to prevent the onset of total collapse of the system to the point of being useless.

Keywords: MIS, management theory, information technology, information systems, IS, organizational environment, organizations, degeneracy, organizational change.

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Authors: Shagufta Tabassum

Abstract:

The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. Here we discuss the basic calibration and normalization procedure for TDR measurements. Our aim is to explain different types of error occur during TDR measurements and how to minimize it.

Keywords: time domain reflectometry measurement technique, cable and connector loss, oscilloscope loss, normalization technique

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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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