Search results for: Inverse Probability Weighting

Authors: Suparat Niwitpong

Abstract:

In this paper we proposed two new confidence intervals for the normal population mean with known coefficient of variation. This situation occurs normally in environment and agriculture experiments where the scientist knows the coefficient of variation of their experiments. We propose two new confidence intervals for this problem based on the recent work of Searls [5] and the new method proposed in this paper for the first time. We derive analytic expressions for the coverage probability and the expected length of each confidence interval. Monte Carlo simulation will be used to assess the performance of these intervals based on their expected lengths.

Keywords: confidence interval, coverage probability, expected length, known coefficient of variation.

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Authors: Mingren Shi, Michael Renton

Abstract:

There is a world-wide need for the development of sustainable management strategies to control pest infestation and the development of phosphine (PH3) resistance in lesser grain borer (Rhyzopertha dominica). Computer simulation models can provide a relatively fast, safe and inexpensive way to weigh the merits of various management options. However, the usefulness of simulation models relies on the accurate estimation of important model parameters, such as mortality. Concentration and time of exposure are both important in determining mortality in response to a toxic agent. Recent research indicated the existence of two resistance phenotypes in R. dominica in Australia, weak and strong, and revealed that the presence of resistance alleles at two loci confers strong resistance, thus motivating the construction of a two-locus model of resistance. Experimental data sets on purified pest strains, each corresponding to a single genotype of our two-locus model, were also available. Hence it became possible to explicitly include mortalities of the different genotypes in the model. In this paper we described how we used two generalized linear models (GLM), probit and logistic models, to fit the available experimental data sets. We used a direct algebraic approach generalized inverse matrix technique, rather than the traditional maximum likelihood estimation, to estimate the model parameters. The results show that both probit and logistic models fit the data sets well but the former is much better in terms of small least squares (numerical) errors. Meanwhile, the generalized inverse matrix technique achieved similar accuracy results to those from the maximum likelihood estimation, but is less time consuming and computationally demanding.

Keywords: mortality estimation, probit models, logistic model, generalized inverse matrix approach, pest control simulation

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Authors: Z. Pavlík, J. Žumár, M. Pavlíková, J. Kočí, R. Černý

Abstract:

Water vapour transport properties of gypsum block are studied in dependence on relative humidity using inverse analysis based on genetic algorithm. The computational inverse analysis is performed for the relative humidity profiles measured along the longitudinal axis of a rod sample. Within the performed transient experiment, the studied sample is exposed to two environments with different relative humidity, whereas the temperature is kept constant. For the basic gypsum characterisation and for the assessment of input material parameters necessary for computational application of genetic algorithm, the basic material properties of gypsum are measured as well as its thermal and water vapour storage parameters. On the basis of application of genetic algorithm, the relative humidity dependent water vapour diffusion coefficient and water vapour diffusion resistance factor are calculated.

Keywords: Water vapour transport, gypsum block, transient experiment, genetic algorithm.

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Authors: Payam Asadi, Ali Bakhshi

Abstract:

In this study, a frame work for verification of famous seismic codes is utilized. To verify the seismic codes performance, damage quantity of RC frames is compared with the target performance. Due to the randomness property of seismic design and earthquake loads excitation, in this paper, fragility curves are developed. These diagrams are utilized to evaluate performance level of structures which are designed by the seismic codes. These diagrams further illustrate the effect of load combination and reduction factors of codes on probability of damage exceedance. Two types of structures; very high important structures with high ductility and medium important structures with intermediate ductility are designed by different seismic codes. The Results reveal that usually lower damage ratio generate lower probability of exceedance. In addition, the findings indicate that there are buildings with higher quantity of bars which they have higher probability of damage exceedance. Life-cycle cost analysis utilized for comparison and final decision making process.

Keywords: RC frame, fragility curve, performance-base design, life-cycle cost analyses, seismic design codes.

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Authors: Babu Sena Paul, Ratnajit Bhattacharjee

Abstract:

Relay based communication has gained considerable importance in the recent years. In this paper we find the end-toend statistics of a two hop non-regenerative relay branch, each hop being Nakagami-m faded. Closed form expressions for the probability density functions of the signal envelope at the output of a selection combiner and a maximal ratio combiner at the destination node are also derived and analytical formulations are verified through computer simulation. These density functions are useful in evaluating the system performance in terms of bit error rate and outage probability.

Keywords: co-operative diversity, diversity combining, maximal ratio combining, selection combining.

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Authors: Sadovska V.

Abstract:

The progress of concentrations of particular heavy metals was assessed in chosen localities in region Moravia, the Czech Republic, from 2007 to 2009. Particular metals were observed in localities with various types and characterization of zone. Pb, Ni, As and Cd were emphasized as a result of their toxicity and potential adverse health effect to the exposed population. The progress of metal concentrations and their health effects in the most polluted localities were examined. According to the results, the air pollution limit values were not exceeded. Based on the health risk assessment, the probability of developing tumorous diseases is acceptable, except for the increased probability of cancer risk from long-term exposure to As.

Keywords: Air pollution, heavy metals, health risk assessment, individual lifetime cancer risk

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Authors: Lu Yanhui, Zhang Lizhi, Yin Changchuan, Yue Guangxin

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In this paper, an adaptive radio resource allocation (RRA) algorithm applying to multiple traffic OFDMA system is proposed, which distributes sub-carrier and loading bits among users according to their different QoS requirements and traffic class. By classifying and prioritizing the users based on their traffic characteristic and ensuring resource for higher priority users, the scheme decreases tremendously the outage probability of the users requiring a real time transmission without impact on the spectrum efficiency of system, as well as the outage probability of data users is not increased compared with the RRA methods published.

Keywords: OFDMA, adaptive radio resource allocation, QoS.

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Authors: A. Bayaga

Abstract:

This research provides a technical account of estimating Transition Probability using Time-homogeneous Markov Jump Process applying by South African HIV/AIDS data from the Statistics South Africa. It employs Maximum Likelihood Estimator (MLE) model to explore the possible influence of Transition Probability of mortality cases in which case the data was based on actual Statistics South Africa. This was conducted via an integrated demographic and epidemiological model of South African HIV/AIDS epidemic. The model was fitted to age-specific HIV prevalence data and recorded death data using MLE model. Though the previous model results suggest HIV in South Africa has declined and AIDS mortality rates have declined since 2002 – 2013, in contrast, our results differ evidently with the generally accepted HIV models (Spectrum/EPP and ASSA2008) in South Africa. However, there is the need for supplementary research to be conducted to enhance the demographic parameters in the model and as well apply it to each of the nine (9) provinces of South Africa.

Keywords: AIDS mortality rates, Epidemiological model, Time-homogeneous Markov Jump Process, Transition Probability, Statistics South Africa.

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Authors: A. GuhaRay, C. V. S. P. Kiranmayi, S. Rudraraju

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The present study considers the effect of variation of different geotechnical random variables in the design of stone column-foundation systems for assessing the bearing capacity and consolidation settlement of highly compressible soil. The soil and stone column properties, spacing, diameter and arrangement of stone columns are considered as the random variables. Probability of failure (P_f) is computed for a target degree of consolidation and a target safe load by Monte Carlo Simulation (MCS). The study shows that the variation in coefficient of radial consolidation (c_r) and cohesion of soil (c_s) are two most important factors influencing Pf. If the coefficient of variation (COV) of c_r exceeds 20%, P_f exceeds 0.001, which is unsafe following the guidelines of US Army Corps of Engineers. The bearing capacity also exceeds its safe value for COV of c_s > 30%. It is also observed that as the spacing between the stone column increases, the probability of reaching a target degree of consolidation decreases. Accordingly, design guidelines, considering both consolidation and bearing capacity of improved ground, are proposed for different spacing and diameter of stone columns and geotechnical random variables.

Keywords: Bearing capacity, consolidation, geotechnical random variables, probability of failure, stone columns.

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Authors: Marina Franulovic, Robert Basan, Bozidar Krizan

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Constitutive modeling of material behavior is becoming increasingly important in prediction of possible failures in highly loaded engineering components, and consequently, optimization of their design. In order to account for large number of phenomena that occur in the material during operation, such as kinematic hardening effect in low cycle fatigue behavior of steels, complex nonlinear material models are used ever more frequently, despite of the complexity of determination of their parameters. As a method for the determination of these parameters, genetic algorithm is good choice because of its capability to provide very good approximation of the solution in systems with large number of unknown variables. For the application of genetic algorithm to parameter identification, inverse analysis must be primarily defined. It is used as a tool to fine-tune calculated stress-strain values with experimental ones. In order to choose proper objective function for inverse analysis among already existent and newly developed functions, the research is performed to investigate its influence on material behavior modeling.

Keywords: Genetic algorithm, kinematic hardening, material model, objective function

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Authors: S. Phanyaem

Abstract:

This paper presents the confidence intervals for the effect size base on bootstrap resampling method. The meta-analytic confidence interval for effect size is proposed that are easy to compute. A Monte Carlo simulation study was conducted to compare the performance of the proposed confidence intervals with the existing confidence intervals. The best confidence interval method will have a coverage probability close to 0.95. Simulation results have shown that our proposed confidence intervals perform well in terms of coverage probability and expected length.

Keywords: Effect size, confidence interval, Bootstrap Method.

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Authors: Ruiheng Li, Amir Parsa Anvar, Amir M. Anvar, Tien-Fu Lu

Abstract:

High redundancy and strong uncertainty are two main characteristics for underwater robotic manipulators with unlimited workspace and mobility, but they also make the motion planning and control difficult and complex. In order to setup the groundwork for the research on control schemes, the mathematical representation is built by using the Denavit-Hartenberg (D-H) method [9]&[12]; in addition to the geometry of the manipulator which was studied for establishing the direct and inverse kinematics. Then, the dynamic model is developed and used by employing the Lagrange theorem. Furthermore, derivation and computer simulation is accomplished using the MATLAB environment. The result obtained is compared with mechanical system dynamics analysis software, ADAMS. In addition, the creation of intelligent artificial skin using Interlink Force Sensing ResistorTM technology is presented as groundwork for future work

Keywords: Manipulator System, Robot, AUV, Denavit- Hartenberg method Lagrange theorem, MALTAB, ADAMS, Direct and Inverse Kinematics, Dynamics, PD Control-law, Interlink Force Sensing ResistorTM, intelligent artificial skin system.

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Authors: Latha Parameswaran, K. Anbumani

Abstract:

Multimedia security is an incredibly significant area of concern. The paper aims to discuss a robust image watermarking scheme, which can withstand geometric attacks. The source image is initially moment normalized in order to make it withstand geometric attacks. The moment normalized image is wavelet transformed. The first level wavelet transformed image is segmented into blocks if size 8x8. The product of mean and standard and standard deviation of each block is computed. The second level wavelet transformed image is divided into 8x8 blocks. The product of block mean and the standard deviation are computed. The difference between products in the two levels forms the watermark. The watermark is inserted by modulating the coefficients of the mid frequencies. The modulated image is inverse wavelet transformed and inverse moment normalized to generate the watermarked image. The watermarked image is now ready for transmission. The proposed scheme can be used to validate identification cards and financial instruments. The performance of this scheme has been evaluated using a set of parameters. Experimental results show the effectiveness of this scheme.

Keywords: Image moments, wavelets, content-based watermarking, moment normalization, geometric attacks.

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Authors: Arun Kumar, Yousef L. A. Latif, Fugen Daver

Abstract:

Despite the availability of natural disaster related time series data for last 110 years, there is no forecasting tool available to humanitarian relief organizations to determine forecasts for emergency logistics planning. This study develops a forecasting tool based on identifying probability distributions. The estimates of the parameters are used to calculate natural disaster forecasts. Further, the determination of aggregate forecasts leads to efficient pre-disaster planning. Based on the research findings, the relief agencies can optimize the various resources allocation in emergency logistics planning.

Keywords: Humanitarian logistics, relief agencies, probability distribution.

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Authors: Viriyavudh Sim, WooYoung Jung

Abstract:

Window system in high rise building is occasionally subjected to an excessive wind intensity, particularly during typhoon. The failure of window system did not affect overall safety of structural performance; however, it could endanger the safety of the residents. In this paper, comparison of fragility curves for window system of two residential buildings was studied. The probability of failure for individual window was determined with Monte Carlo Simulation method. Then, lognormal cumulative distribution function was used to represent the fragility. The results showed that windows located on the edge of leeward wall were more susceptible to wind load and the probability of failure for each window panel increased at higher floors.

Keywords: Wind fragility, window system, high rise building.

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Authors: Markus Kaiser, Johannes Buchmann

Abstract:

In this article we explore the application of a formal proof system to verification problems in cryptography. Cryptographic properties concerning correctness or security of some cryptographic algorithms are of great interest. Beside some basic lemmata, we explore an implementation of a complex function that is used in cryptography. More precisely, we describe formal properties of this implementation that we computer prove. We describe formalized probability distributions (σ-algebras, probability spaces and conditional probabilities). These are given in the formal language of the formal proof system Isabelle/HOL. Moreover, we computer prove Bayes- Formula. Besides, we describe an application of the presented formalized probability distributions to cryptography. Furthermore, this article shows that computer proofs of complex cryptographic functions are possible by presenting an implementation of the Miller- Rabin primality test that admits formal verification. Our achievements are a step towards computer verification of cryptographic primitives. They describe a basis for computer verification in cryptography. Computer verification can be applied to further problems in cryptographic research, if the corresponding basic mathematical knowledge is available in a database.

Keywords: prime numbers, primality tests, (conditional) probabilitydistributions, formal proof system, higher-order logic, formalverification, Bayes' Formula, Miller-Rabin primality test.

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Authors: Markus Kaiser, Johannes Buchmann

Abstract:

In this paper we explore the application of a formal proof system to verification problems in cryptography. Cryptographic properties concerning correctness or security of some cryptographic algorithms are of great interest. Beside some basic lemmata, we explore an implementation of a complex function that is used in cryptography. More precisely, we describe formal properties of this implementation that we computer prove. We describe formalized probability distributions (o--algebras, probability spaces and condi¬tional probabilities). These are given in the formal language of the formal proof system Isabelle/HOL. Moreover, we computer prove Bayes' Formula. Besides we describe an application of the presented formalized probability distributions to cryptography. Furthermore, this paper shows that computer proofs of complex cryptographic functions are possible by presenting an implementation of the Miller- Rabin primality test that admits formal verification. Our achievements are a step towards computer verification of cryptographic primitives. They describe a basis for computer verification in cryptography. Computer verification can be applied to further problems in crypto-graphic research, if the corresponding basic mathematical knowledge is available in a database.

Keywords: prime numbers, primality tests, (conditional) proba¬bility distributions, formal proof system, higher-order logic, formal verification, Bayes' Formula, Miller-Rabin primality test.

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Authors: V. Eramo, L. Piazzo, M. Listanti, A. Germoni, A Cianfrani

Abstract:

The performance of the Optical Code Division Multiplexing/ Wavelength Division Multiplexing (WDM/OCDM) technique for Optical Packet Switch is investigated. The impact on the performance of the impairment due to both Multiple Access Interference and Beat noise is studied. The Packet Loss Probability due to output packet contentions is evaluated as a function of the main switch and traffic parameters when Gold coherent optical codes are adopted. The Packet Loss Probability of the OCDM/WDM switch can reach 10-9 when M=16 wavelengths, Gold code of length L=511 and only 24 wavelength converters are used in the switch.

Keywords: Optical code division multiplexing, bufferless optical packet switch, performance evaluation.

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Authors: Langroudi B., Salehi E., Keshani S., Baghersad M.

Abstract:

Transportation is of great importance in the current life of human beings. The transportation system plays many roles, from economical development to after-catastrophe aids such as rescue operation in the first hours and days after an earthquake. In after earthquakes response phase, transportation system acts as a basis for ground operations including rescue and relief operation, food providing for victims and etc. It is obvious that partial or complete obstruction of this system results in the stop of these operations. Bridges are one of the most important elements of transportation network. Failure of a bridge, in the most optimistic case, cuts the relation between two regions and in more developed countries, cuts the relation of numerous regions. In this paper, to evaluate the vulnerability and estimate the damage level of Tehran bridges, HAZUS method, developed by Federal Emergency Management Agency (FEMA) with the aid of National Institute of Building Science (NIBS), is used for the first time in Iran. In this method, to evaluate the collapse probability, fragility curves are used. Iran is located on seismic belt and thus, it is vulnerable to earthquakes. Thus, the study of the probability of bridge collapses, as an important part of transportation system, during earthquakes is of great importance. The purpose of this study is to provide fragility curves for Gisha Bridge, one of the longest steel bridges in Tehran, as an important lifeline element. Besides, the damage probability for this bridge during a specific earthquake, introduced as scenario earthquakes, is calculated. The fragility curves show that for the considered scenario, the probability of occurrence of complete collapse for the bridge is 8.6%.

Keywords: Bridge, Damage evaluation, Fragility curve, Lifelines, Seismic vulnerability.

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Authors: Harsh Vikram Singh, S. P. Singh, Anand Mohan

Abstract:

This paper discusses a new heavy tailed distribution based data hiding into discrete cosine transform (DCT) coefficients of image, which provides statistical security as well as robustness against steganalysis attacks. Unlike other data hiding algorithms, the proposed technique does not introduce much effect in the stegoimage-s DCT coefficient probability plots, thus making the presence of hidden data statistically undetectable. In addition the proposed method does not compromise on hiding capacity. When compared to the generic block DCT based data-hiding scheme, our method found more robust against a variety of image manipulating attacks such as filtering, blurring, JPEG compression etc.

Keywords: Information Security, Robust Steganography, Steganalysis, Pareto Probability Distribution function.

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Authors: N. Deetae, S. Sukparungsee, Y. Areepong, K. Jampachaisri

Abstract:

This research is aimed to compare the percentages of correct classification of Empirical Bayes method (EB) to Classical method when data are constructed as near normal, short-tailed and long-tailed symmetric, short-tailed and long-tailed asymmetric. The study is performed using conjugate prior, normal distribution with known mean and unknown variance. The estimated hyper-parameters obtained from EB method are replaced in the posterior predictive probability and used to predict new observations. Data are generated, consisting of training set and test set with the sample sizes 100, 200 and 500 for the binary classification. The results showed that EB method exhibited an improved performance over Classical method in all situations under study.

Keywords: Classification, Empirical Bayes, Posterior predictive probability.

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Authors: Suparat Niwitpong, Sa-aat Niwitpong

Abstract:

In this paper we proposed the new confidence interval for the normal population mean with known coefficient of variation. In practice, this situation occurs normally in environment and agriculture sciences where we know the standard deviation is proportional to the mean. As a result, the coefficient of variation of is known. We propose the new confidence interval based on the recent work of Khan [3] and this new confidence interval will compare with our previous work, see, e.g. Niwitpong [5]. We derive analytic expressions for the coverage probability and the expected length of each confidence interval. A numerical method will be used to assess the performance of these intervals based on their expected lengths.

Keywords: confidence interval, coverage probability, expected length, known coefficient of variation.

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Authors: Sarka Keprdova, Nikol Zizkova

Abstract:

This paper focuses on the presentation of results which were obtained as a part of the project FR-TI 3/742: “System of Lightweight Materials for Finishing of Buildings with Waste Raw Materials”. Attention was paid to the light weighting of polymermodified mortars applicable as adhesives, screeds and repair mortars. In terms of repair mortars, they were ones intended for the sanitation of aerated concrete.

Keywords: Additives, light aggregates, lightweight materials, lightweight mortars, polymer-modified mortars.

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Authors: Reza Hossseynie, Amir Jafari

Abstract:

This paper presents a method for steering velocity bounded mobile robots in environments with partially known stationary obstacles. The exact location of obstacles is unknown and only a probability distribution associated with the location of the obstacles is known. Kinematic model of a 2-wheeled differential drive robot is used as the model of mobile robot. The presented control strategy uses the Artificial Potential Field (APF) method for devising a desired direction of movement for the robot at each instant of time while the Constrained Directions Control (CDC) uses the generated direction to produce the control signals required for steering the robot. The location of each obstacle is considered to be the mean value of the 2D probability distribution and similarly, the magnitude of the electric charge in the APF is set as the trace of covariance matrix of the location probability distribution. The method not only captures the challenges of planning the path (i.e. probabilistic nature of the location of unknown obstacles), but it also addresses the output saturation which is considered to be an important issue from the control perspective. Moreover, velocity of the robot can be controlled during the steering. For example, the velocity of robot can be reduced in close vicinity of obstacles and target to ensure safety. Finally, the control strategy is simulated for different scenarios to show how the method can be put into practice.

Keywords: Steering, obstacle avoidance, mobile robots, constrained directions control, artificial potential field.

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Authors: Mohammad Ahmed Rehmatullah

Abstract:

The aim of this paper is to discuss a low-cost methodology that can predict traffic flow conflicts and quantitatively rank crash expectancies (based on relative probability) for various traffic facilities. This paper focuses on the application of statistical distributions to model traffic flow and Monte Carlo techniques to simulate traffic and discusses how to create a tool in order to predict the possibility of a traffic crash. A low-cost data collection methodology has been discussed for the heterogeneous traffic flow that exists and a GIS platform has been proposed to thematically represent traffic flow from simulations and the probability of a crash. Furthermore, discussions have been made to reflect the dynamism of the model in reference to its adaptability, adequacy, economy, and efficiency to ensure adoption.

Keywords: Heterogeneous traffic data collection, Monte CarloSimulation, Traffic Flow Modeling, GIS.

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Authors: V.Pavlika

Abstract:

In this paper a numerical algorithm is described for solving the boundary value problem associated with axisymmetric, inviscid, incompressible, rotational (and irrotational) flow in order to obtain duct wall shapes from prescribed wall velocity distributions. The governing equations are formulated in terms of the stream function ψ (x,y)and the function φ (x,y)as independent variables where for irrotational flow φ (x,y)can be recognized as the velocity potential function, for rotational flow φ (x,y)ceases being the velocity potential function but does remain orthogonal to the stream lines. A numerical method based on the finite difference scheme on a uniform mesh is employed. The technique described is capable of tackling the so-called inverse problem where the velocity wall distributions are prescribed from which the duct wall shape is calculated, as well as the direct problem where the velocity distribution on the duct walls are calculated from prescribed duct geometries. The two different cases as outlined in this paper are in fact boundary value problems with Neumann and Dirichlet boundary conditions respectively. Even though both approaches are discussed, only numerical results for the case of the Dirichlet boundary conditions are given. A downstream condition is prescribed such that cylindrical flow, that is flow which is independent of the axial coordinate, exists.

Keywords: Inverse problem, irrotational incompressible flow, Boundary value problem.

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Authors: S. Shirazian, M.R. Ghayamghamian, G.R. Nouri

Abstract:

Bridges are one of the main components of transportation networks. They should be functional before and after earthquake for emergency services. Therefore we need to assess seismic performance of bridges under different seismic loadings. Fragility curve is one of the popular tools in seismic evaluations. The fragility curves are conditional probability statements, which give the probability of a bridge reaching or exceeding a particular damage level for a given intensity level. In this study, the seismic performance of a two-span simply supported concrete bridge is assessed. Due to usual lack of empirical data, the analytical fragility curve was developed by results of the dynamic analysis of bridge subjected to the different time histories in near-fault area.

Keywords: Fragility curve, Seismic behavior, Time historyanalysis, Transportation Network.

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Authors: Mathinee Khongsatid, Phusit Phukamchanoad, Sakapas Sangchai

Abstract:

This research aims to study the democratic political socialization of the 5th and 6th Graders under the Authority of Dusit District Office, Bangkok by using stratified sampling for probability sampling and using purposive sampling for non-probability sampling to collect data toward the distribution of questionnaires to 300 respondents. This covers all of the schools under the authority of Dusit District Office. The researcher analyzed the data by using descriptive statistics which include arithmetic mean and standard deviation. The result shows that 5th and 6th graders under the authority of Dusit District Office, Bangkok, have displayed some characteristics following democratic political socialization both inside and outside classroom as well as outside school. However, the democratic political socialization in classroom through grouping and class participation is much more emphasized.

Keywords: Democratic, Political Socialization

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Authors: M. Marsadek, A. Mohamed

Abstract:

Power system security analysis is the most time demanding process due to large number of possible contingencies that need to be analyzed.  In a power system, any contingency resulting in security violation such as line overload or low voltage may occur for a number of reasons at any time.  To efficiently rank a contingency, both probability and the extent of security violation must be considered so as not to underestimate the risk associated with the contingency. This paper proposed a contingency ranking method that take into account the probabilistic nature of power system and the severity of contingency by using a newly developed method based on risk factor.  The proposed technique is implemented on IEEE 24-bus system.

Keywords: Line overload, low voltage, probability, risk factor, severity.

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

Abstract:

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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