Search results for: Multiparticle Collision Dynamics

Authors: Daehyoung Kim, Pervez Khan, Hoon Kim

Abstract:

Efficient utilization of spectrum resources is a fundamental issue of wireless communications due to its scarcity. To improve the efficiency of spectrum utilization, the spectrum sharing for unlicensed bands is being regarded as one of key technologies in the next generation wireless networks. A number of schemes such as Listen-Before-Talk(LBT) and carrier sensor adaptive transmission (CSAT) have been suggested from this aspect, but more efficient sharing schemes are required for improving spectrum utilization efficiency. This work considers an opportunistic transmission approach and a dynamic Contention Window (CW) adjustment scheme for LTE-U users sharing the unlicensed spectrum with Wi-Fi, in order to enhance the overall system throughput. The decision criteria for the dynamic adjustment of CW are based on the collision evaluation, derived from the collision probability of the system. The overall performance can be improved due to the adaptive adjustment of the CW. Simulation results show that our proposed scheme outperforms the Distributed Coordination Function (DCF) mechanism of IEEE 802.11 MAC.

Keywords: Spectrum sharing, adaptive opportunistic transmission, unlicensed bands, heterogeneous networks.

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Authors: Troy L. Story

Abstract:

Mathematical models of dynamics employing exterior calculus are mathematical representations of the same unifying principle; namely, the description of a dynamic system with a characteristic differential one-form on an odd-dimensional differentiable manifold leads, by analysis with exterior calculus, to a set of differential equations and a characteristic tangent vector (vortex vector) which define transformations of the system. Using this principle, a mathematical model for economic growth is constructed by proposing a characteristic differential one-form for economic growth dynamics (analogous to the action in Hamiltonian dynamics), then generating a pair of characteristic differential equations and solving these equations for the rate of economic growth as a function of labor and capital. By contracting the characteristic differential one-form with the vortex vector, the Lagrangian for economic growth dynamics is obtained.

Keywords: Differential geometry, exterior calculus, Hamiltonian geometry, mathematical economics.

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Authors: Mohammad A. Bani-Khaled

Abstract:

In this work we use the Discrete Proper Orthogonal Decomposition transform to characterize the properties of coupled dynamics in thin-walled beams by exploiting numerical simulations obtained from finite element simulations. The outcomes of the will improve our understanding of the linear and nonlinear coupled behavior of thin-walled beams structures. Thin-walled beams have widespread usage in modern engineering application in both large scale structures (aeronautical structures), as well as in nano-structures (nano-tubes). Therefore, detailed knowledge in regard to the properties of coupled vibrations and buckling in these structures are of great interest in the research community. Due to the geometric complexity in the overall structure and in particular in the cross-sections it is necessary to involve computational mechanics to numerically simulate the dynamics. In using numerical computational techniques, it is not necessary to over simplify a model in order to solve the equations of motions. Computational dynamics methods produce databases of controlled resolution in time and space. These numerical databases contain information on the properties of the coupled dynamics. In order to extract the system dynamic properties and strength of coupling among the various fields of the motion, processing techniques are required. Time- Proper Orthogonal Decomposition transform is a powerful tool for processing databases for the dynamics. It will be used to study the coupled dynamics of thin-walled basic structures. These structures are ideal to form a basis for a systematic study of coupled dynamics in structures of complex geometry.

Keywords: Coupled dynamics, geometric complexity, Proper Orthogonal Decomposition (POD), thin walled beams.

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Authors: Reza Rezaei-Nasirabad, Zeinab Galavani, Rasoul Sadighi-Bonabi, Mohammad Asgarian

Abstract:

Role of acoustic driving pressure on the translational-radial dynamics of a moving single bubble sonoluminescence (m-SBSL) has been numerically investigated. The results indicate that increase in the amplitude of the driving pressure leads to increase in the bubble peak temperature. The length and the shape of the trajectory of the bubble depends on the acoustic pressure and because of the spatially dependence of the radial dynamics of the moving bubble, its peak temperature varies during the acoustical pulses. The results are in good agreement with the experimental reports on m-SBSL.

Keywords: Bubble dynamics, Equation of the gas state, Hydrodynamic force, Moving sonoluminescence.

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Authors: Min Kyung An

Abstract:

In this paper, we study the data collection problem in Wireless Sensor Networks (WSNs) adopting the two interference models: The graph model and the more realistic physical interference model known as Signal-to-Interference-Noise-Ratio (SINR). The main issue of the problem is to compute schedules with the minimum number of timeslots, that is, to compute the minimum latency schedules, such that data from every node can be collected without any collision or interference to a sink node. While existing works studied the problem with unit-sized and unbounded-sized message models, we investigate the problem with the bounded-sized message model, and introduce a constant factor approximation algorithm. To the best known of our knowledge, our result is the first result of the data collection problem with bounded-sized model in both interference models.

Keywords: Data collection, collision-free, interference-free, physical interference model, SINR, approximation, bounded-sized message model, wireless sensor networks, WSN.

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Authors: Emad S. Abouel Nasr, Abdulaziz M. El-Tamimi, Mustufa H. Abidi, Abdulrahman M. Al-Ahmari

Abstract:

Virtual Assembly (VA) is one of the key technologies in advanced manufacturing field. It is a promising application of virtual reality in design and manufacturing field. It has drawn much interest from industries and research institutes in the last two decades. This paper describes a process for integrating an interactive Virtual Reality-based assembly simulation of a digital mockup with the CAD/CAM infrastructure. The necessary hardware and software preconditions for the process are explained so that it can easily be adopted by non VR experts. The article outlines how assembly simulation can improve the CAD/CAM procedures and structures; how CAD model preparations have to be carried out and which virtual environment requirements have to be fulfilled. The issue of data transfer is also explained in the paper. The other challenges and requirements like anti-aliasing and collision detection have also been explained. Finally, a VA simulation has been carried out for a ball valve assembly and a car door assembly with the help of Vizard virtual reality toolkit in a semi-immersive environment and their performance analysis has been done on different workstations to evaluate the importance of graphical processing unit (GPU) in the field of VA.

Keywords: Collision Detection, Graphical Processing Unit (GPU), Virtual Reality (VR), Virtual Assembly (VA).

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Authors: P. K. Panigrahi, Saradindu Ghosh, Dayal R. Parhi

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Now-a-days autonomous mobile robots have found applications in diverse fields. An autonomous robot system must be able to behave in an intelligent manner to deal with complex and changing environment. This work proposes the performance of path planning and navigation of autonomous mobile robot using Gravitational Search Algorithm (GSA), Simulated Annealing (SA) and Particle Swarm optimization (PSO) based intelligent controllers in an unstructured environment. The approach not only finds a valid collision free path but also optimal one. The main aim of the work is to minimize the length of the path and duration of travel from a starting point to a target while moving in an unknown environment with obstacles without collision. Finally, a comparison is made between the three controllers, it is found that the path length and time duration made by the robot using GSA is better than SA and PSO based controllers for the same work.

Keywords: Autonomous Mobile Robot, Gravitational Search Algorithm, Particle Swarm Optimization, Simulated Annealing Algorithm.

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Authors: Takashi Shimizu, Tomoaki Hashimoto

Abstract:

Recently, crystal growth technologies have made progress by the requirement for the high quality of crystal materials. To control the crystal growth dynamics actively by external forces is useuful for reducing composition non-uniformity. In this study, a control method based on model predictive control using thermal inputs is proposed for crystal growth dynamics of semiconductor materials. The control system of crystal growth dynamics considered here is governed by the continuity, momentum, energy, and mass transport equations. To establish the control method for such thermal fluid systems, we adopt model predictive control known as a kind of optimal feedback control in which the control performance over a finite future is optimized with a performance index that has a moving initial time and terminal time. The objective of this study is to establish a model predictive control method for crystal growth dynamics of semiconductor materials.

Keywords: Model predictive control, optimal control, crystal growth, process control.

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Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco

Abstract:

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.

Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.

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Authors: Jan Rychtar, Brian Stadler

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We study how the outcome of evolutionary dynamics on graphs depends on a randomness on the graph structure. We gradually change the underlying graph from completely regular (e.g. a square lattice) to completely random. We find that the fixation probability increases as the randomness increases; nevertheless, the increase is not significant and thus the fixation probability could be estimated by the known formulas for underlying regular graphs.

Keywords: evolutionary dynamics, small-world networks

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Authors: Amira Elsonbaty, Rawya Rizk, Mohamed Elksas, Mofreh Salem

Abstract:

In this paper, a Cooperative Multi-robot for Carrying Targets (CMCT) algorithm is proposed. The multi-robot team consists of three robots, one is a supervisor and the others are workers for carrying boxes in a store of 100×100 m2. Each robot has a self recharging mechanism. The CMCT minimizes robot-s worked time for carrying many boxes during day by working in parallel. That is, the supervisor detects the required variables in the same time another robots work with previous variables. It works with straightforward mechanical models by using simple cosine laws. It detects the robot-s shortest path for reaching the target position avoiding obstacles by using a proposed CMCT path planning (CMCT-PP) algorithm. It prevents the collision between robots during moving. The robots interact in an ad hoc wireless network. Simulation results show that the proposed system that consists of CMCT algorithm and its accomplished CMCT-PP algorithm achieves a high improvement in time and distance while performing the required tasks over the already existed algorithms.

Keywords: Ad hoc network, Computer vision based positioning, Dynamic collision avoidance, Multi-robot, Path planning algorithms, Self recharging.

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Authors: S. Jakšić, B. Žmuk

Abstract:

The paper investigates the key factors of export dynamics for a set of Central and Southeast European (CSEE) countries in the context of current economic and financial crisis. In order to model the export dynamics a Global Vector Auto Regressive (GVAR) model is defined. As opposed to models which model each country separately, the GVAR combines all country models in a global model which enables obtaining important information on spillover effects in the context of globalisation and rising international linkages. The results of the study indicate that for most of the CSEE countries, exports are mainly driven by domestic shocks, both in the short run and in the long run. This study is the first application of the GVAR model to studying the export dynamics in the CSEE countries and therefore the results of the study present an important empirical contribution.

Keywords: Export, GFEVD, Global VAR, International trade, weak exogeneity.

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Authors: Rohit Suryawanshi

Abstract:

In this study, the commercial Computational Fluid Dynamics (CFD), ANSYS-Fluent, has been used to optimize the marine propeller with the design of experiment (DOE) method. At the initial stage, different propeller parameters ware selected for the three different levels. The four characteristics factors are: no. of the blade, camber value, pitch delta & chord at the hub. Then, CAD modelling is performed by considering the selected factor and level. In this investigation, a total of 9 test models are simulated with the Reynolds-Averaged Navier-Stokes (RANS) equations. The standard, realizable

Keywords: Marine propeller, Computational Fluid Dynamics, optimization, DOE, propeller thrust.

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Authors: Athanasios T. Alexiou, Maria M. Psiha, John A. Rekkas, Panayiotis M. Vlamos

Abstract:

Mitochondria are dynamic organelles, capable to interact with each other. While the number of mitochondria in a cell varies, their quality and functionality depends on the operation of fusion, fission, motility and mitophagy. Nowadays, several researches declare as an important factor in neurogenerative diseases the disruptions in the regulation of mitochondrial dynamics. In this paper a stochastic model in BioAmbients calculus is presented, concerning mitochondrial fusion and its distribution in the renewal of mitochondrial population in a cell. This model describes the successive and dependent stages of protein synthesis, protein-s activation and merging of two independent mitochondria.

Keywords: Mitochondrial Dynamics, P-Calculus, StochasticModeling.

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Authors: Nashrawan N. Taha, Andrew M. Cox

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In a multi-cultural learning context, where ties are weak and dynamic, combining qualitative with quantitative research methods may be more effective. Such a combination may also allow us to answer different types of question, such as about people’s perception of the network. In this study the use of observation, interviews and photos were explored as ways of enhancing data from social network questionnaires. Integrating all of these methods was found to enhance the quality of data collected and its accuracy, also providing a richer story of the network dynamics and the factors that shaped these changes over time.

Keywords: Mixed Methods, Social Network Analysis, multi-cultural learning, Social Network Dynamics.

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Authors: A. N. Dagang, E. I. Ismail, Z. Zakaria

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This paper presents the analysis on the performance of monopole antenna with fluorescent tubes. In this research, the simulation and experimental approach is conducted. The fluorescent tube with different length and size is designed using Computer Simulation Technology (CST) software and the characteristics of antenna parameter are simulated throughout the software. CST was used to simulate antenna parameters such as return loss, resonant frequency, gain and directivity. Vector Network Analyzer (VNA) was used to measure the return loss of plasma antenna in order to validate the simulation results. In the simulation and experiment, the supply frequency is set starting from 1 GHz to 10 GHz. The results show that the return loss of plasma antenna changes when size of fluorescent tubes is varied, correspond to the different plasma properties. It shows that different values of plasma properties such as plasma frequency and collision frequency gives difference result of return loss, gain and directivity. For the gain, the values range from 2.14 dB to 2.36 dB. The return loss of plasma antenna offers higher value range from -22.187 dB to -32.903 dB. The higher the values of plasma frequency and collision frequency, the higher return loss can be obtained. The values obtained are comparative to the conventional type of metal antenna.

Keywords: Plasma antenna, fluorescent tube, computer simulation technology, plasma parameters.

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Authors: Ticijana Prijon, Branko Ermenc

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Background: Blunt aortic trauma (BAT) includes various morphological changes that occur during deceleration, acceleration and/or body compression in traffic accidents. The various forms of BAT, from limited laceration of the intima to complete transection of the aorta, depends on the force acting on the vessel wall and the tolerance of the aorta to injury. The force depends on the change in velocity, the dynamics of the accident and of the seating position in the car. Tolerance to aortic injury depends on the anatomy, histological structure and pathomorphological alterations due to aging or disease of the aortic wall. An overview of the literature and medical documentation reveals that different terms are used to describe certain forms of BAT, which can lead to misinterpretation of findings or diagnoses. We therefore, propose a classification that would enable uniform systematic screening of all forms of BAT. We have classified BAT into three morphologycal types: TYPE I (intramural), TYPE II (transmural) and TYPE III (multiple) aortic ruptures with appropriate subtypes. Methods: All car accident casualties examined at the Institute of Forensic Medicine from 2001 to 2009 were included in this retrospective study. Autopsy reports were used to determine the occurrence of each morphological type of BAT in deceased drivers, front seat passengers and other passengers in cars and to define the morphology of BAT in relation to the accident dynamics and the age of the fatalities. Results: A total of 391 fatalities in car accidents were included in the study. TYPE I, TYPE II and TYPE III BAT were observed in 10,9%, 55,6% and 33,5%, respectively. The incidence of BAT in drivers, front seat and other passengers was 36,7%, 43,1% and 28,6%, respectively. In frontal collisions, the incidence of BAT was 32,7%, in lateral collisions 54,2%, and in other traffic accidents 29,3%. The average age of fatalities with BAT was 42,8 years and of those without BAT 39,1 years. Conclusion: Identification and early recognition of the risk factors of BAT following a traffic accident is crucial for successful treatment of patients with BAT. Front seat passengers over 50 years of age who have been injured in a lateral collision are the most at risk of BAT.

Keywords: Aorta, blunt trauma, car accidents, morphology, risk factors.

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Authors: A. Ito, S. Okamoto

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We constructed an atomic structure model for a PAN-based carbon fiber containing amorphous structures using molecular dynamics methods. It was found that basic physical properties such as crystallinity, Young’s modulus, and thermal conductivity of our model were nearly identical to those of real carbon fibers. We then obtained the tensile strength of a carbon fiber, which has no macro defects. We finally determined that the limitation of the tensile strength was 19 GPa.

Keywords: Amorphous, carbon fiber, molecular dynamics, tensile strength.

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Authors: D. Sufi Ahmadi, B. Bagheri

Abstract:

Thermal water hammer is a special type of water hammer which rarely occurs in heat exchangers. In biphasic fluids, if steam bubbles are surrounded by condensate, regarding lower condensate temperature than steam, they will suddenly collapse. As a result, the vacuum caused by an extreme change in volume lead to movement of the condensates in all directions and their collision the force produced by this collision leads to a severe stress in the pipe wall. This phenomenon is a special type of water hammer. According to fluid mechanics, this phenomenon is a particular type of transient flows during which abrupt change of fluid leads to sudden pressure change inside the tube. In this paper, the mechanism of abrupt failure of 80 tubes of 481 tubes of a methanol heat exchanger is discussed. Initially, due to excessive temperature differences between heat transfer fluids and simultaneous failure of 80 tubes, thermal shock was presupposed as the reason of failure. Deeper investigation on cross-section of failed tubes showed that failure was, ductile type of failure, so the first hypothesis was rejected. Further analysis and more accurate experiments revealed that failure of tubes caused by thermal water hammer. Finally, the causes of thermal water hammer and various solutions to avoid such mechanism are discussed.

Keywords: Thermal water hammer, Brittle Failure, Condensate thermal shock

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Authors: Shun-Chang Chang

Abstract:

In this paper, different nonlinear dynamics analysis techniques are employed to unveil the rich nonlinear phenomena of the electromagnetic system. In particular, bifurcation diagrams, time responses, phase portraits, Poincare maps, power spectrum analysis, and the construction of basins of attraction are all powerful and effective tools for nonlinear dynamics problems. We also employ the method of Lyapunov exponents to show the occurrence of chaotic motion and to verify those numerical simulation results. Finally, two cases of a chaotic electromagnetic system being effectively controlled by a reference signal or being synchronized to another nonlinear electromagnetic system are presented.

Keywords: bifurcation, Poincare map, Lyapunov exponent, chaotic motion.

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Authors: Etsuo Morishita

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This paper presents the project and experiment-based fluid dynamics education in Meisei University, a private institution in Tokyo, Japan. We pay attention not only to the basic engineering courses but also to the practical aspect of engineering experience. So, we prepare courses called the Projects from I to VI. The Projects I and II are designed for the first year, III and IV are designated for the second year, V and VI are prepared for the third year, respectively. Each supervisor is responsible for two of these projects every year. When students take the Project V and VI at the third year, we automatically assume that these students will join the lab of the project for the graduation thesis. We would like to show our experience in the Project I in the summer term, 2016. In this project, we introduce a traction flight vehicle called Cat Flyer. This is a kind of a kite towed by a car for example. This is very similar to parasailing, but flight is possible even on the roads. Experiments in mechanical engineering education are also very important, and we would like to explain our course on centrifugal pump, venture, and orifice. Although these are described in detail in the text books of fluid dynamics, it is still crucial to have practical experiments as a student.

Keywords: Aerodynamics, experiment, fluid dynamics, project.

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Authors: M. Hamad Hassan, S.A.M. Gilani

Abstract:

In this paper, a novel scheme is proposed for Ownership Identification and Color Image Authentication by deploying Cryptography & Digital Watermarking. The color image is first transformed from RGB to YST color space exclusively designed for watermarking. Followed by color space transformation, each channel is divided into 4×4 non-overlapping blocks with selection of central 2×2 sub-blocks. Depending upon the channel selected two to three LSBs of each central 2×2 sub-block are set to zero to hold the ownership, authentication and recovery information. The size & position of sub-block is important for correct localization, enhanced security & fast computation. As YS ÔèÑ T so it is suitable to embed the recovery information apart from the ownership and authentication information, therefore 4×4 block of T channel along with ownership information is then deployed by SHA160 to compute the content based hash that is unique and invulnerable to birthday attack or hash collision instead of using MD5 that may raise the condition i.e. H(m)=H(m'). For recovery, intensity mean of 4x4 block of each channel is computed and encoded upto eight bits. For watermark embedding, key based mapping of blocks is performed using 2DTorus Automorphism. Our scheme is oblivious, generates highly imperceptible images with correct localization of tampering within reasonable time and has the ability to recover the original work with probability of near one.

Keywords: Hash Collision, LSB, MD5, PSNR, SHA160

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Authors: Hasimah Sapiri, Anton Abdulbasah Kamil, Razman Mat Tahar, Hanafi Tumin

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Salary risk and demographic risk have been identified as main risks in analyzing pension expenditure particularly in Defined Benefit pension plan. Therefore, public pension plan in Malaysia is studied to analyze pension expenditure due to salary and demographic risk. Through the literature review and interview session with several officers in public sector, factors affecting pension expenditure are determined. Then, the inter-relationships between these factors are analyzed through causal loop diagram. The System Dynamics model is later developed using iThink software to show how demographic and salary changes affect the pension expenditure. Then, by using actual data, the impact of different policy scenarios on pension expenditure is analyzed. It is shown that dynamics simulation model of pension expenditure is useful to evaluate the impact of changes and policy decisions on risk particularly involving demographic and salary risk.

Keywords: Demographic and Salary risk, Pension Expenditure, Public Policy, System Dynamics.

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Authors: B. Kiyani, R. H. Amiri, S. H. Hosseini, A. Bourouni, A. Karimi

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Nowadays, offshore's complicated facilities need their own communications requirements. Nevertheless, developing and real-world applications of new communications technology are faced with tremendous problems for new technology users, developers and implementers. Traditional systems engineering cannot be capable to develop a new technology effectively because it does not consider the dynamics of the process. This paper focuses on the design of a holistic model that represents the dynamics of new communication technology development within offshore industry. The model shows the behavior of technology development efforts. Furthermore, implementing this model, results in new and useful insights about the policy option analysis for developing a new communications technology in offshore industry.

Keywords: Technology development, Offshore industry, Systemdynamics, Voice Over IP.

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Authors: Lina Galinskaitė, Gytautas Ignatavičius

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Animal vehicle collisions (AVCs) affect human safety, cause property damage and wildlife welfare. The number of AVCs are increasing and creating serious implications for the animal conservation and management. Roe deer (Capreolus capreolus) and other large ungulates (moose, wild boar, red deer) are the most frequently collided ungulate with vehicles in Europe. Therefore, we analyzed temporal patterns of roe deer vehicle collisions (RDVC) occurring in Lithuania. Using a comprehensive dataset, consisting of 15,891 data points, we examined the influence of different time units (i.e. time of the day, day of week, month, and season) on RDVC. We identified accident periods within the analyzed time units. Highest frequencies of RDVC occurred on Fridays. Highest frequencies of roe deer-vehicle accidents occurred in May, November and December. Regarding diurnal patterns, most of RDVC occur after sunset and before sunset (during dark hours). Since vehicle collisions with animals showed temporal variation, these should be taken into consideration in developing statistical models of spatial AVC patterns, and also in planning strategies to reduce accident risk.

Keywords: Animal vehicle collision, diurnal patterns, road safety, roe deer, statistical analysis.

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Authors: Randhir Singh Baghel, Joydip Dhar, Renu Jain

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In this paper, for the understanding of the phytoplankton dynamics in marine ecosystem, a susceptible and an infected class of phytoplankton population is considered in spatiotemporal domain. Here, the susceptible phytoplankton is growing logistically and the growth of infected phytoplankton is due to the instantaneous Holling type-II infection response function. The dynamics are studied in terms of the local and global stabilities for the system and further explore the possibility of Hopf -bifurcation, taking the half saturation period as (i.e., ) the bifurcation parameter in temporal domain. It is also observe that the reaction diffusion system exhibits spatiotemporal chaos and pattern formation in phytoplankton dynamics, which is particularly important role play for the spatially extended phytoplankton system. Also the effect of the diffusion coefficient on the spatial system for both one and two dimensional case is obtained. Furthermore, we explore the higher-order stability analysis of the spatial phytoplankton system for both linear and no-linear system. Finally, few numerical simulations are carried out for pattern formation.

Keywords: Phytoplankton dynamics, Reaction-diffusion system, Local stability, Hopf-bifurcation, Global stability, Chaos, Pattern Formation, Higher-order stability analysis.

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular / nanoscale models is demonstrated.

Keywords: Cement composite, Mechanical Properties, Molecular Dynamics, Plasticizer additives.

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Authors: Sang Ho Lee, Tae Heon Moon, Youn Taik Leem, Kwang Woo Nam

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Knowledge and IT inputs to other industrial production have become more important as a key factor for the competitiveness of national and regional economies, such as knowledge economies in smart cities. Knowledge and IT industries lead the industrial innovation and technical (r)evolution through low cost, high efficiency in production, and by creating a new value chain and new production path chains, which is referred as knowledge and IT dynamics. This study aims to investigate the knowledge and IT dynamics in Korea, which are analyzed through the input-output model and structural path analysis. Twenty-eight industries were reclassified into seven categories; Agriculture and Mining, IT manufacture, Non-IT manufacture, Construction, IT-service, Knowledge service, Non-knowledge service to take close look at the knowledge and IT dynamics. Knowledge and IT dynamics were analyzed through the change of input output coefficient and multiplier indices in terms of technical innovation, as well as the changes of the structural paths of the knowledge and IT to other industries in terms of new production value creation from 1985 and 2010. The structural paths of knowledge and IT explain not only that IT foster the generation, circulation and use of knowledge through IT industries and IT-based service, but also that knowledge encourages IT use through creating, sharing and managing knowledge. As a result, this paper found the empirical investigation on the knowledge and IT dynamics of the Korean economy. Knowledge and IT has played an important role regarding the inter-industrial transactional input for production, as well as new industrial creation. The birth of the input-output production path has mostly originated from the knowledge and IT industries, while the death of the input-output production path took place in the traditional industries from 1985 and 2010. The Korean economy has been in transition to a knowledge economy in the Smart City.

Keywords: Knowledge and IT industries, input-output model, structural path analysis, dynamics of knowledge and IT, knowledge economy, knowledge city, smart city.

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Authors: G. V. Novikov, V. S. Sivozhelezov, S. S. Kolesnikov, K. V. Shaitan

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The study reports about the influence of binding of orthosteric ligands as well as point mutations on the conformational dynamics of β-2-adrenoreceptor. Using molecular dynamics simulation we found that there was a little fraction of active states of the receptor in its apo (ligand free) ensemble corresponded to its constitutive activity. Analysis of MD trajectories indicated that such spontaneous activation of the receptor is accompanied by the motion in intracellular part of its alpha-helices. Thus receptor’s constitutive activity directly results from its conformational dynamics. On the other hand the binding of a full agonist resulted in a significant shift of the initial equilibrium towards its active state. Finally, the binding of the inverse agonist stabilized the receptor in its inactive state. It is likely that the binding of inverse agonists might be a universal way of constitutive activity inhibition in vivo. Our results indicate that ligand binding redistribute pre-existing conformational degrees of freedom (in accordance to the Monod-Wyman-Changeux-Model) of the receptor rather than cause induced fit in it. Therefore, the ensemble of biologically relevant receptor conformations is encoded in its spatial structure, and individual conformations from that ensemble might be used by the cell in conformity with the physiological behavior.

Keywords: Seven-transmembrane receptors, constitutive activity, activation, x-ray crystallography, principal component analysis, molecular dynamics simulation.

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Authors: Khachatur V. Nerkararyan, Sergey I. Bozhevolnyi

Abstract:

We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. It is shown that under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free-space but much longer than the LSP lifetime. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being about 0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. The degree of entanglement measured by the concurrency takes the maximum value, while the distances between the QDEs and metal ball approximately are equal.

Keywords: Metal nanoparticle, Localized surface plasmon, Quantum dipole emitter, Relaxation dynamics.

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