Search results for: mathematical simulation

Authors: Mehdi Nakisa, Adi Maimun, Yasser M. Ahmed, Fatemeh Behrouzi

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Squat is the reduction in under-keel clearance between a vessel at-rest and underway due to the increased flow of water past the moving body. The forward motion of the ship induces a relative velocity between the ship and the surrounding water that causes a water level depression in which the ship sinks. The problem of ship squat is one among the crucial factors affecting the navigation of ships in restricted waters. This article investigates the LNG ship squat, its effects on flow streamlines around the ship hull and ship behavior and motion using computational fluid dynamics which is applied by Ansys-Fluent.

Keywords: ship squat, CFD, confined, mechanic

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Authors: F. Boufera, F. Debbat

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This paper deals with an approach based on limit-cycles method for the problem of obstacle avoidance of mobile robots in unknown environments for any form of obstacles. The purpose of this approach is the improvement of limit-cycles method in order to obtain safe and flexible navigation. The proposed algorithm has been successfully tested in different configuration on simulation.

Keywords: mobile robot, navigation, avoidance of obstacles, limit-cycles method

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Authors: Zina Ghiloufi, Tahar Khir

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A transient three-dimensional computational fluid dynamics (CFD) model is developed to determine the velocity and temperature distribution in different positions cold room during pre-cooling of dates. The turbulence model used is the k-ω Shear Stress Transport (SST) with the standard wall function, the air. The numerical results obtained show that cooling rate is not uniform inside the room; the product at the medium of room has a slower cooling rate. This cooling heterogeneity has a large effect on the energy consumption during cold storage.

Keywords: CFD, cold room, cooling rate, dDates, numerical simulation, k-ω (SST)

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Authors: A. S. Grewal, Sh. Dharambir, R. S. Sangwan, Vikas Dhanda

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Every Scene of Crime is of different kind in nature. Sometimes we see such type of circumstances that we become confused to judge whether the case is of homicide or suicide. In such circumstances a doyen is asked for the option. On the basis of his esoteric knowledge he finds such clues which force the sleuth to change the under sections of Indian penal Code. Here we have examined a case by visiting Scene of Crime and found that a person was found lying dead in a room. There was only one passage which was found opened, the pistol along with the fired cartridge case, misfired cartridge were lying on the spot. Observation method, mathematical calculations, chemical examination and other aspects were considered.

Keywords: country-made pistol, misfired cartridge, fired cartridge case, blackening, nitrite

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Authors: M. Bouinoun, M. Bouhadef

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The present study is concerned with the problem of determining the shape of the free surface flow in a hydraulic channel which has an uneven bottom. For the mathematical formulation of the problem, the fluid of the two-dimensional irrotational steady flow in water is assumed inviscid and incompressible. The solutions of the nonlinear problem are obtained by using the usual conformal mapping theory and Hilbert’s technique. An experimental study, for comparing the obtained results, has been conducted in a hydraulic channel (subcritical regime and supercritical regime).

Keywords: free-surface flow, experiments, numerical method, uneven bottom, supercritical regime, subcritical regime

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Authors: A. Benzian

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The generalization of relativistic theory of gravity based essentially on the principle of equivalence stipulates that for all bodies, the grave mass is equal to the inert mass which leads us to believe that gravitation is not a property of the bodies themselves, but of space, and the conclusion that the gravitational field must curved space-time what allows the abandonment of Minkowski space (because Minkowski space-time being nonetheless null curvature) to adopt Riemannian geometry as a mathematical framework in order to determine the curvature. Therefore the work presented in this paper begins with the evolution of the concept of gravity then tensor field which manifests by Riemannian geometry to formulate the general equation of the gravitational field.

Keywords: inertia, principle of equivalence, tensors, Riemannian geometry

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Authors: H. Kiani, S. Moradi, B. Soltani Soulgani, S. Mousavian

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Desalting/dehydration plants (DDP) are often installed in crude oil production units in order to remove water-soluble salts from an oil stream. In order to optimize this process, desalting unit should be modeled. In this research, artificial neural network is used to model efficiency of desalting unit as a function of input parameter. The result of this research shows that the mentioned model has good agreement with experimental data.

Keywords: desalting unit, crude oil, neural networks, simulation, recovery, separation

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Authors: A. Douara, N. Kermas, B. Djellouli

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In this study, we report calculations of gate capacitance of AlGaN/GaN HEMTs with nextnano device simulation software. We have used a physical gate capacitance model for III-V FETs that incorporates quantum capacitance and centroid capacitance in the channel. These simulations explore various device structures with different values of barrier thickness and channel thickness. A detailed understanding of the impact of gate capacitance in HEMTs will allow us to determine their role in future 10 nm physical gate length node.

Keywords: gate capacitance, AlGaN/GaN, HEMTs, quantum capacitance, centroid capacitance

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Authors: DoHyeung Kim, DaeHee Seo, ByungDoo Kim, ByungGil Lee

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As many recent researches being implemented in aviation and maritime aspects, strong doubts have been raised concerning the reliability of the estimation of collision risk. It is shown that using position and velocity of objects can lead to imprecise results. In this paper, therefore, a new approach to the estimation of collision risks using pose and shape of objects is proposed. Simulation results are presented validating the accuracy of the new criterion to adapt to collision risk algorithm based on fuzzy logic.

Keywords: collision risk, pose, shape, fuzzy logic

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Authors: Marcel Rojahn, Edzard Weber, Norbert Gronau

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Terminology is a critical instrument for each researcher. Different terminologies for the same research object may arise in different research communities. By this inconsistency, many synergistic effects get lost. Theories and models will be more understandable and reusable if a common terminology is applied. This paper examines the terminological (in) consistency for the research field of job-shop scheduling through a literature review. There is an enormous variety in the choice of terms and mathematical notation for the same concept. The comparability, reusability, and combinability of scheduling methods are unnecessarily hampered by the arbitrary use of homonyms and synonyms. The acceptance in the community of used variables and notation forms is shown by means of a compliance quotient. This is proven by the evaluation of 240 scientific publications on planning methods.

Keywords: job-shop scheduling, terminology, notation, standardization

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Authors: Zouhour Neji Ben Salem

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Microscopic evacuation focuses on the evacuee behavior and way of search of safety place in an egress situation. In recent years, several models handled microscopic evacuation problem. Among them, we have proposed Artificial Neural Network (ANN) as an alternative to mathematical models that can deal with such problem. In this paper, we present two ANN models: SOM map and Hopfield Network used to predict the evacuee behavior in a disaster situation. These models are tested in a real case, the second floor of Tunisian children hospital evacuation in case of fire. The two models are studied and compared in order to evaluate their performance.

Keywords: artificial neural networks, self-organization map, hopfield network, microscopic evacuation, fire building evacuation

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Authors: Hassan J. Al Salman, Ahmed A. Al Ghafli

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In this study, we consider a nonlinear in time finite element approximation of a reaction diffusion system of lambda-omega type. We use a fixed-point theorem to prove existence of the approximations at each time level. Then, we derive some essential stability estimates and discuss the uniqueness of the approximations. In addition, we employ Nochetto mathematical framework to prove an optimal error bound in time for d= 1, 2 and 3 space dimensions. Finally, we present some numerical experiments to verify the obtained theoretical results.

Keywords: reaction diffusion system, finite element approximation, stability estimates, error bound

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Authors: Jihene Jlassi, Ahmed Frikha, Wazna Kortli

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The objectives of Nurse-Patient Assignment are the minimization of the overall hospital cost and the maximization of nurses ‘preferences. This paper aims to assess nurses' satisfaction related to the implementation of patient acuity tool-based assignments. So, we used an integer linear program that assigns patients to nurses while balancing nurse workloads. Then, the proposed model is applied to the Paediatrics Department at Kasserine Hospital Tunisia. Where patients need special acuities and high-level nursing skills and care. Hence, numerical results suggested that proposed nurse-patient assignment models can achieve a balanced assignment

Keywords: nurse-patient assignment, mathematical model, logistics, pediatrics department, balanced assignment

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Authors: Anurag Sharma, Manoj Kumar, Ashima, Sooraj Parkash

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The work in this paper presents simulative comparison for different modulation formats such as NRZ, Manchester and CRZ in a 100 subscribers at 5 Gbps bit rate Gigabit Ethernet Passive Optical Network (GEPON) FTTH network. It is observed from the simulation results that the CRZ modulation format is best suited for the designed system. A link design for 1:100 splitter is used as Passive Optical Network (PON) element which creates communication between central offices to different users. The Bit Error Rate (BER) is found to be 2.8535e-10 at 5 Gbit/s systems for CRZ modulation format.

Keywords: PON , FTTH, OLT, ONU, CO, GEPON

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Authors: Nipun Agarwal, David Paul, Fareed Un Din

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Every organization develops a strategy that needs to be implemented and is undertaken through project delivery. In essence, project requirements should exactly replicate an organization’s strategy. In reality this does not happen, and behavioral factors deviate the project delivery from the strategic objectives. This occurs as project stakeholders can have competing objectives. Resultantly, requirements that are implemented through projects are less aligned to the strategy. This paper develops a game theoretic model to simulate why such deviations occur. That explains the difference between strategy development and implementation.

Keywords: strategy, simulation, project management, game theory

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Authors: Muhammad Hassan Khalil, Xu Jiadong

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Early detection through screening is the best tool short of a perfect treatment against the malignant tumor inside the breast of a woman. By detecting cancer in its early stages, it can be recognized and treated before it has the opportunity to spread and change into potentially dangerous. Microwave tomography is a new imaging method based on contrast in dielectric properties of materials. The mathematical theory of microwave tomography involves solving an inverse problem for Maxwell’s equations. In this paper, we present designed antenna for breast cancer detection, which will use in microwave tomography configuration.

Keywords: microwave imaging, inverse scattering, breast cancer, malignant tumor detection

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Authors: Mesbah Tarek, Kelaiaia Samia, Chiheb Sofien, Kelaiaia Mounia Samira, Labar Hocine

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Short circuit causes important damage in power systems. The aim of this paper is the investigation of the effect of short circuit at the AC side inverter in HVDC transmission line. The cutoff of HVDC transmission line implies important economic losses. In this paper it is proposed an efficient procedure which can protect and eliminate the fault quickly. The theoretical development and simulation are well detailed and illustrated.

Keywords: AC inverter, HVDC, short circuit, switcher gate, power system

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Authors: Migena Mana, Ahmed Khalid Syed, Abdul Malik, Nikhil Cherian

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In recent years, advancements in deep learning enabled researchers to tackle the problem of self-driving cars. Car companies use huge datasets to train their deep learning models to make autonomous cars a reality. However, this approach has certain drawbacks in that the state space of possible actions for a car is so huge that there cannot be a dataset for every possible road scenario. To overcome this problem, the concept of reinforcement learning (RL) is being investigated in this research. Since the problem of autonomous driving can be modeled in a simulation, it lends itself naturally to the domain of reinforcement learning. The advantage of this approach is that we can model different and complex road scenarios in a simulation without having to deploy in the real world. The autonomous agent can learn to drive by finding the optimal policy. This learned model can then be easily deployed in a real-world setting. In this project, we focus on three RL algorithms: Q-learning, Deep Deterministic Policy Gradient (DDPG), and Proximal Policy Optimization (PPO). To model the environment, we have used TORCS (The Open Racing Car Simulator), which provides us with a strong foundation to test our model. The inputs to the algorithms are the sensor data provided by the simulator such as velocity, distance from side pavement, etc. The outcome of this research project is a comparative analysis of these algorithms. Based on the comparison, the PPO algorithm gives the best results. When using PPO algorithm, the reward is greater, and the acceleration, steering angle and braking are more stable compared to the other algorithms, which means that the agent learns to drive in a better and more efficient way in this case. Additionally, we have come up with a dataset taken from the training of the agent with DDPG and PPO algorithms. It contains all the steps of the agent during one full training in the form: (all input values, acceleration, steering angle, break, loss, reward). This study can serve as a base for further complex road scenarios. Furthermore, it can be enlarged in the field of computer vision, using the images to find the best policy.

Keywords: autonomous driving, DDPG (deep deterministic policy gradient), PPO (proximal policy optimization), reinforcement learning

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Authors: Zhou Jianhong

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Model averaging is a desirable approach to deal with model uncertainty, which, however, has rarely been explored for Poisson regression. In this paper, we propose a model averaging procedure based on an unbiased estimator of the expected Kullback-Leibler distance for the Poisson regression. Simulation study shows that the proposed model average estimator outperforms some other commonly used model selection and model average estimators in some situations. Our proposed methods are further applied to a real data example and the advantage of this method is demonstrated again.

Keywords: model averaging, poission regression, Kullback-Leibler distance, statistics

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Authors: R. Loukil, M. Chtourou, T. Damak

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This paper investigates the training of multilayer neural network using the classic approach. Then, for estimation purposes, we suggest the use of a specific neural observer that we study its training algorithm which is the back-propagation one in the case of the disponibility of the state and in the case of an unmeasurable state. A MATLAB simulation example will be studied to highlight the usefulness of this kind of observer.

Keywords: training, estimation purposes, neural observer, back-propagation, unmeasurable state

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Authors: Margherita Tufarelli, Leonardo Giliberti, Elena Pucci

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The fashion industry's interest in virtuality is linked, on the one hand, to the emotional and immersive possibilities of digital resources and the resulting languages and, on the other, to the greater efficiency that can be achieved throughout the value chain. The interaction between digital innovation and deep-rooted manufacturing traditions today translates into a paradigm shift for the entire fashion industry where, for example, the traditional values of industrial secrecy and know-how give way to experimentation in an open as well as participatory way, and the complete emancipation of virtual reality from actual 'reality'. The contribution aims to investigate the theme of digitisation in the Italian fashion industry, analysing its opportunities and the criticalities that have hindered its diffusion. There are two reasons why the most common approach in the fashion sector is still analogue: (i) the fashion product lives in close contact with the human body, so the sensory perception of materials plays a central role in both the use and the design of the product, but current technology is not able to restore the sense of touch; (ii) volumes are obtained by stitching flat surfaces that once assembled, given the flexibility of the material, can assume almost infinite configurations. Managing the fit and styling of virtual garments involves a wide range of factors, including mechanical simulation, collision detection, and user interface techniques for garment creation. After briefly reviewing some of the salient historical milestones in the resolution of problems related to the digital simulation of deformable materials and the user interface for the procedures for the realisation of the clothing system, the paper will describe the operation and possibilities offered today by the latest generation of specialised software. Parametric avatars and digital sartorial approach; drawing tools optimised for pattern making; materials both from the point of view of simulated physical behaviour and of aesthetic performance, tools for checking wearability, renderings, but also tools and procedures useful to companies both for dialogue with prototyping software and machinery and for managing the archive and the variants to be made. The article demonstrates how developments in technology and digital procedures now make it possible to intervene in different stages of design in the fashion industry. An integrated and additive process in which the constructed 3D models are usable both in the prototyping and communication of physical products and in the possible exclusively digital uses of 3D models in the new generation of virtual spaces. Mastering such tools requires the acquisition of specific digital skills and, at the same time, traditional skills for the design of the clothing system, but the benefits are manifold and applicable to different business dimensions. We are only at the beginning of the global digital transformation: the emergence of new professional figures and design dynamics leaves room for imagination, but in addition to applying digital tools to traditional procedures, traditional fashion know-how needs to be transferred into emerging digital practices to ensure the continuity of the technical-cultural heritage beyond the transformation.

Keywords: digital fashion, digital technology and couture, digital fashion communication, 3D garment simulation

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Authors: John Morales, Eduardo Orduña

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Currently the Principal Component Analysis (PCA) theory has been used to develop algorithms regarding to Electric Power Systems (EPS). In this context, this paper presents a practical tutorial of this technique detailed their concept, on-line and off-line mathematical foundations, which are necessary and desirables in EPS algorithms. Thus, features of their eigenvectors which are very useful to real-time process are explained, showing how it is possible to select these parameters through a direct optimization. On the other hand, in this work in order to show the application of PCA to off-line and on-line signals, an example step to step using Matlab commands is presented. Finally, a list of different approaches using PCA is presented, and some works which could be analyzed using this tutorial are presented.

Keywords: practical guide; on-line; off-line, algorithms, faults

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Authors: Miroslaw Wendeker, Piotr Kacejko, Mariusz Duk, Pawel Karpinski

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The research in the field of aircraft internal combustion engines is currently driven by the needs of decreasing fuel consumption and CO2 emissions, while fulfilling the level of safety. Currently, reciprocating aircraft engines are found in sports, emergency, agricultural and recreation aviation. Technically, they are most at a pre-war knowledge of the theory of operation, design and manufacturing technology, especially if compared to that high level of development of automotive engines. Typically, these engines are driven by carburetors of a quite primitive construction. At present, due to environmental requirements and dealing with a climate change, it is beneficial to develop aircraft piston engines and adopt the achievements of automotive engineering such as computer-controlled low-pressure injection, electronic ignition control and biofuels. The paper describes simulation research of the innovative power and control systems for the aircraft radial engine of high power. Installing an electronic ignition system in the radial aircraft engine is a fundamental innovative idea of this solution. Consequently, the required level of safety and better functionality as compared to the today’s plug system can be guaranteed. In this framework, this research work focuses on describing a methodology for optimizing the electronically controlled ignition system. This attempt can reduce emissions of toxic compounds as a result of lowered fuel consumption, optimized combustion and engine capability of efficient combustion of ecological fuels. New, redundant elements of the control system can improve the safety of aircraft. Consequently, the required level of safety and better functionality as compared to the today’s plug system can be guaranteed. The simulation research aimed to determine the vulnerability of the values measured (they were planned as the quantities measured by the measurement systems) to determining the optimal ignition angle (the angle of maximum torque at a given operating point). The described results covered: a) research in steady states; b) velocity ranging from 1500 to 2200 rpm (every 100 rpm); c) loading ranging from propeller power to maximum power; d) altitude ranging according to the International Standard Atmosphere from 0 to 8000 m (every 1000 m); e) fuel: automotive gasoline ES95. The three models of different types of ignition coil (different energy discharge) were studied. The analysis aimed at the optimization of the design of the innovative ignition system for an aircraft engine. The optimization involved: a) the optimization of the measurement systems; b) the optimization of actuator systems. The studies enabled the research on the vulnerability of the signals to the control of the ignition timing. Accordingly, the number and type of sensors were determined for the ignition system to achieve its optimal performance. The results confirmed the limited benefits, in terms of fuel consumption. Thus, including spark management in the optimization is mandatory to significantly decrease the fuel consumption. This work has been financed by the Polish National Centre for Research and Development, INNOLOT, under Grant Agreement No. INNOLOT/I/1/NCBR/2013.

Keywords: piston engine, radial engine, ignition system, CFD model, engine optimization

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Authors: Hassan Al Salman, Ahmed Al Ghafli

Abstract:

In this study we consider a nonlinear in time finite element approximation of a reaction diffusion system of lambda-omega type. We use a fixed point theorem to prove existence of the approximations. Then, we derive some essential stability estimates and discuss the uniqueness of the approximations. Also, we prove an optimal error bound in time for d=1, 2 and 3 space dimensions. Finally, we present some numerical experiments to verify the theoretical results.

Keywords: reaction diffusion system, finite element approximation, fixed point theorem, an optimal error bound

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Authors: Babak H. Tabrizi, Seyed Farid Ghaderi

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Concurrent planning of project scheduling and material ordering can provide more flexibility to the project scheduling problem, as the project execution costs can be enhanced. Hence, the issue has been taken into account in this paper. To do so, a mixed-integer mathematical model is developed which considers the aforementioned flexibility, in addition to the materials quantity discount and space availability restrictions. Moreover, the activities duration has been treated as decision variables. Finally, the efficiency of the proposed model is tested by different instances. Additionally, the influence of the aforementioned parameters is investigated on the model performance.

Keywords: material ordering, project scheduling, quantity discount, space availability

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Authors: Chiranjit Das, Sanjay Jharkharia

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This study is focused on transport mode selection under lead time variability and emissions constraint. In order to reduce the carbon emissions generation due to transportation, organization has often faced a dilemmatic choice of transport mode selection since logistic cost and emissions reduction are complementary with each other. Another important aspect of transportation decision is lead-time variability which is least considered in transport mode selection problem. Thus, in this study, we provide a comprehensive mathematical based analytical model to decide transport mode selection under emissions constraint. We also extend our work through analysing the effect of lead time variability in the transport mode selection by a sensitivity analysis. In order to account lead time variability into the model, two identically normally distributed random variables are incorporated in this study including unit lead time variability and lead time demand variability. Therefore, in this study, we are addressing following questions: How the decisions of transport mode selection will be affected by lead time variability? How lead time variability will impact on total supply chain cost under carbon emissions? To accomplish these objectives, a total transportation cost function is developed including unit purchasing cost, unit transportation cost, emissions cost, holding cost during lead time, and penalty cost for stock out due to lead time variability. A set of modes is available to transport each node, in this paper, we consider only four transport modes such as air, road, rail, and water. Transportation cost, distance, emissions level for each transport mode is considered as deterministic and static in this paper. Each mode is having different emissions level depending on the distance and product characteristics. Emissions cost is indirectly affected by the lead time variability if there is any switching of transport mode from lower emissions prone transport mode to higher emissions prone transport mode in order to reduce penalty cost. We provide a numerical analysis in order to study the effectiveness of the mathematical model. We found that chances of stock out during lead time will be higher due to the higher variability of lead time and lad time demand. Numerical results show that penalty cost of air transport mode is negative that means chances of stock out zero, but, having higher holding and emissions cost. Therefore, air transport mode is only selected when there is any emergency order to reduce penalty cost, otherwise, rail and road transport is the most preferred mode of transportation. Thus, this paper is contributing to the literature by a novel approach to decide transport mode under emissions cost and lead time variability. This model can be extended by studying the effect of lead time variability under some other strategic transportation issues such as modal split option, full truck load strategy, and demand consolidation strategy etc.

Keywords: carbon emissions, inventory theoretic model, lead time variability, transport mode selection

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Authors: Dhouibi Mohamed, Stirbu Bogdan, Chabotier André, Pirlot Marc

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Effects of erosion and wear on the performance of small caliber guns have been analyzed throughout numerical and experimental studies. Mainly, qualitative observations were performed. Correlations between the volume change of the chamber and the maximum pressure are limited. This paper focuses on the development of a numerical model to predict the maximum pressure evolution when the interior shape of the chamber changes in the different weapon’s life phases. To fulfill this goal, an experimental campaign, followed by a numerical simulation study, is carried out. Two test barrels, « 5.56x45mm NATO » and « 7.62x51mm NATO,» are considered. First, a Coordinate Measuring Machine (CMM) with a contact scanning probe is used to measure the interior profile of the barrels after each 300-shots cycle until their worn out. Simultaneously, the EPVAT (Electronic Pressure Velocity and Action Time) method with a special WEIBEL radar are used to measure: (i) the chamber pressure, (ii) the action time, (iii) and the bullet velocity in each barrel. Second, a numerical simulation study is carried out. Thus, a coupled interior ballistic model is developed using the dynamic finite element program LS-DYNA. In this work, two different models are elaborated: (i) coupled Eularien Lagrangian method using fluid-structure interaction (FSI) techniques and a coupled thermo-mechanical finite element using a lumped parameter model (LPM) as a subroutine. Those numerical models are validated and checked through three experimental results, such as (i) the muzzle velocity, (ii) the chamber pressure, and (iii) the surface morphology of fired projectiles. Results show a good agreement between experiments and numerical simulations. Next, a comparison between the two models is conducted. The projectile motions, the dynamic engraving resistances and the maximum pressures are compared and analyzed. Finally, using this obtained database, a statistical correlation between the muzzle velocity, the maximum pressure and the chamber volume is established.

Keywords: engraving process, finite element analysis, gun barrel erosion, interior ballistics, statistical correlation

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Authors: Su-Hyun Jung, Young-Su Ryu, Yong-Jun Kim, Hyoung-Kyu Song

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In this paper, a highly efficient coordinated multiple-point (CoMP) scheme for vehicular communication is proposed. The proposed scheme controls the transmit power and applies proper transmission scheme for the various situations. The proposed CoMP scheme provides comparable performance to the conventional dynamic cell selection (DCS) scheme. Moreover, this scheme provides improved power efficiency compared with the conventional joint transmission (JT) scheme. Simulation results show that the proposed scheme can achieve more enhanced performance with the high power efficiency and improve the cell capacity.

Keywords: CoMP, LTE-A, V2I, V2V, V2X.

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Authors: Ali Bagherinia

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Efficient task scheduling method can meet users' requirements, and improve the resource utilization, then increase the overall performance of the cloud computing environment. Cloud computing has new features, such as flexibility, virtualization and etc., in this paper we propose a two levels task scheduling method based on load balancing in cloud computing. This task scheduling method meet user's requirements and get high resource utilization, that simulation results in CloudSim simulator prove this.

Keywords: cloud computing, task scheduling, virtualization, SLA

Procedia PDF Downloads 401

Authors: Shreya Sara Ittycheria, K. C. Sivakumar, Shijulal Nelson Sathi, Priya Srinivas

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hCG, a heterodimer composed of α and β subunits, is a peptide hormone having numerous biological functions. Although hCG is expressed by placenta during pregnancy, ectopic β-hCG secretion is observed in many non-trophoblastic tumors including that of breast. In-vitro and in-vivo studies done in the lab, have proved that BRCA1 defective cancers express β-hCG and when β-hCG is expressed or supplemented, it promotes tumor progression and exhibits resistance to carboplatin and ABT888, in such cancers but not in BRCA1 wild type cancers. In cancer cells, instead of binding to its regular receptor, LH-CGR, β-hCG binds with Transforming Growth Factor Receptor 2 (TGFβRII) and phosphorylates it resulting in faster tumor progression through the Smad signaling pathway. Targeting β-hCG could be a potential therapeutic strategy for managing BRCA1 defective cancers. Here, molecular docking and dynamic simulation studies were done to identify potential small molecule inhibitors against β-hCG as there are currently no such inhibitors reported. The binding sites of TGFβRII on β-hCG were identified from the top 10 predicted complexes from Z Dock. Virtual screening of selected commercially available small molecules from various libraries such as ZINC, NCI and Life Chemicals amounting to a total of 50,025 molecules were done. Four potential small molecule inhibitors were identified, RgcbPs-1, RgcbPs-2, RgcbPs-3 and RgcbPs-4 with binding affinities -60.778 kcal/mol, -45.447 kcal/mol, -65.2268 kcal/mol and -82.040 kcal/mol respectively. Further, 100ns Molecular Dynamics (MD) simulation showed that these molecules form stable complexes with β-hCG. RgcbPs-1 maintains hydrogen bonds with Q54, L52, Q46, C100, G36, C57, C38 residues, RgcbPs-2 maintains hydrogen bonds with A83 residue, RgcbPs-3 maintains hydrogen bonds with C57, Y58, R94, G101 residues and RgcbPs-4 maintains hydrogen bonds with G36, C38, T40, C57, D99, C100, G101 and L104 residues of β-hCG all of which coincide with the TGFβRII binding site on β-hCG. These results show that these two inhibitors could be used either singly or in combination for inhibiting β-hCG from binding to TGFβRII and thereby directly inhibiting the tumorigenesis pathway.

Keywords: β-hCG, breast cancer, dynamic simulations, molecular docking, small molecule inhibitors, virtual screening.

Procedia PDF Downloads 106