Search results for: chemical transport modeling

Authors: Mauricio Molina

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The present research project aims to determine whether it is possible to have a statement, allowing you to have an economic model to establish clearly if the population that uses the rail system underground in the city of Medellin with an increase in productivity total factor. The present project aims to concentrate on the surroundings to the system underground for a period of 60 months in the city of Medellin. According to the review bibliographic is can establish that in it most of them cases, the cities that have with systems of transport rail are more productive. And should to its time present is an analysis that may lead to determine if effectively the use of the transport railway improves the productivity of a city and its inhabitants.

Keywords: economic growth, mobility urban, total factor productivity, rail transport

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Authors: Sami Meddeb, M. L Giorgi, J. L. Courouau

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This work presents the progress of studies aiming to guarantee the lifetime of 316L(N) steel in a sodium-cooled fast reactor by determining the elementary corrosion mechanism, which is akin to an accelerated dissolution by dissolved oxygen. The mechanism involving iron, the main element of steel, is particularly studied in detail, from the viewpoint of the data available in the literature, the modeling of the various mechanisms hypothesized. Experiments performed in the CORRONa facility at controlled temperature and dissolved oxygen content are used to test both literature data and hypotheses. Current tests, performed at various temperatures and oxygen content, focus on specifying the chemical reaction at play, determining its free enthalpy, as well as kinetics rate constants. Specific test configuration allows measuring the reaction kinetics and the chemical equilibrium state in the same test. In the current state of progress of these tests, the dissolution of iron accelerated by dissolved oxygen appears as directly related to a chemical complexation reaction of mixed iron-sodium oxide (Na-Fe-O), a compound that is soluble in the liquid sodium solution. Results obtained demonstrate the presence in the solution of this corrosion product, whose kinetics is the limiting step under the conditions of the test. This compound, the object of hypotheses dating back more than 50 years, is predominant in solution compared to atomic iron, presumably even for the low oxygen concentration, and cannot be neglected for the long-term corrosion modeling of any heat transfer system.

Keywords: corrosion, sodium fast reactors, iron, oxygen

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Authors: Hycham Aboutaleb, Bruno Monsuez

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Current systems complexity has reached a degree that requires addressing conception and design issues while taking into account all the necessary aspects. Therefore, one of the main challenges is the way complex systems are specified and designed. The exponential growing effort, cost and time investment of complex systems in modeling phase emphasize the need for a paradigm, a framework and a environment to handle the system model complexity. For that, it is necessary to understand the expectations of the human user of the model and his limits. This paper presents a generic framework for designing complex systems, highlights the requirements a system model needs to fulfill to meet human user expectations, and defines the refined functional as well as non functional requirements modeling tools needs to meet to be useful in model-based system engineering.

Keywords: system modeling, modeling language, modeling requirements, framework

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Authors: Saad S. Alrwashdeh, Henning Markötter, Handri Ammari, Jan Haußmann, Tobias Arlt, Joachim Scholta, Ingo Manke

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In this investigation, synchrotron X-ray imaging is used to study water transport inside polymer electrolyte membrane fuel cells. Two measurement techniques are used, namely in-situ radiography and quasi-in-situ tomography combining together in order to reveal the relationship between the structures of the microporous layers (MPLs) and the gas diffusion layers (GDLs), the operation temperature and the water flow. The developed cell is equipped with a thick GDL and a high back pressure MPL. It is found that these modifications strongly influence the overall water transport in the whole adjacent GDM.

Keywords: polymer electrolyte membrane fuel cell, microporous layer, water transport, radiography, tomography

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Authors: Eva Nedeliakova, Juraj Camaj, Jaroslav Masek

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This contribution is focused on the methodology for identifying levels of quality and improving quality through new logistics model in railway transport. It is oriented on the application of dynamic quality models, which represent an innovative method of evaluation quality services. Through this conception, time factor, expected, and perceived quality in each moment of the transportation process within logistics chain can be taken into account. Various models describe the improvement of the quality which emphases the time factor throughout the whole transportation logistics chain. Quality of services in railway transport can be determined by the existing level of service quality, by detecting the causes of dissatisfaction employees but also customers, to uncover strengths and weaknesses. This new logistics model is able to recognize critical processes in logistic chain. It includes service quality rating that must respect its specific properties, which are unrepeatability, impalpability, their use right at the time they are provided and particularly changeability, which is significant factor in the conditions of rail transport as well. These peculiarities influence the quality of service regarding the constantly increasing requirements and that result in new ways of finding progressive attitudes towards the service quality rating.

Keywords: logistics model, quality, railway transport

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Authors: Jamal Hussain Al-Smail

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Hydrogen fuel cells (HFCs) are environmentally friendly, energy converter devices that convert the chemical energy of the reactants (oxygen and hydrogen) to electricity through electrochemical reactions. The level of the electricity production of HFCs mainly increases depending on the oxygen distribution in the HFC’s cathode gas diffusion layer (GDL). With a constant porosity of the GDL, the electrochemical reaction can have a great variation that reduces the cell’s productivity and stability. Our findings bring a methodology in finding porosity designs of the diffusion layer to improve the oxygen distribution such that it results in a stable oxygen-hydrogen reaction. We first introduce a mathematical model involving the mass and momentum transport equations, in which a porosity function of the GDL is incorporated as a control for the fluid flow. We then derive numerical methods for solving the mathematical model. In conclusion, we present our numerical results to show how to design the GDL porosity to result in a uniform oxygen distribution.

Keywords: fuel cells, material porosity design, mathematical modeling, porous media

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Authors: Savin Phoeun

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Long time civil war, economic, infrastructure, social, and political structure were destroyed and everything starts from zero. Transport and communication are the key feature of the national economic growth, especially inland transport and other mode take a complementary role which supported by government and international organization both direct and indirect to private sector and small and medium size enterprises. The objectives of this study are to study the general characteristics, capacity and competitive KPIs of Cambodian Inland Transport Operators. Questionnaire and interview were formed from capacity and competitiveness key performance indicators to take apart in survey to Inland Transport Companies in Phnom Penh capital city of Cambodia. And descriptive statistics was applied to identify the data. The result of this study divided into three distinct sectors: 1). Management ability of transport operators – capital management, financial and qualification are in similar level which can compete between local competitors (moderated level). 2). Ability in operation: customer service providing is better but seemed in high cost operation because mostly they are in family size. 3). Local Cambodian Inland Transport Service Providers are able to compete with each other because they are in similar operation level while Thai competitors mostly higher than. The suggestion and recommendation from the result that inland transport companies should access to new technology, improve strategic management, build partnership (join/corporate) to be bigger size of capital and company in order to attract truthfulness from customers and customize the services to satisfy. Inland Service Providers should change characteristic from only cost competitive to cost saving and service enhancement.

Keywords: assessment, competitiveness, inland transport, operator

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Authors: Daniel Alfonso Reséndiz-García, Luis Antonio García-Villanueva

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As a result of the high industrial activity, which arises from the search to satisfy the needs of products and services for society, several chemical accidents have occurred, causing serious damage to different sectors: human, economic, infrastructure and environmental losses. Historically, with the study of this chemical accidents, it has been determined that the causes are mainly due to human errors (inexperienced personnel, negligence, lack of maintenance and deficient risk analysis). The industries have the aim to increase production and reduce costs. However, it should be kept in mind that the costs involved in risk studies, implementation of barriers and safety systems is much cheaper than paying for the possible damages that could occur in the event of an accident, without forgetting that there are things that cannot be replaced, such as human lives.Therefore, it is of utmost importance to implement risk studies in all industries, which provide information for prevention and planning. The aim of this study is to compare risk methodologies by identifying the consequences of accidents related to the storage of flammable, dangerous goods for decision making and emergency response.The methodologies considered in this study are qualitative and quantitative risk analysis and consequence analysis. The latter, by means of modeling software, which provides radius of affectation and the possible scope and magnitude of damages.By using risk analysis, possible scenarios of occurrence of chemical accidents in the storage of flammable substances are identified. Once the possible risk scenarios have been identified, the characteristics of the substances, their storage and atmospheric conditions are entered into the software.The results provide information that allows the implementation of prevention, detection, control, and combat elements for emergency response, thus having the necessary tools to avoid the occurrence of accidents and, if they do occur, to significantly reduce the magnitude of the damage.This study highlights the importance of risk studies applying tools that best suited to each case study. It also proves the importance of knowing the risk exposure of industrial activities for a better prevention, planning and emergency response.

Keywords: chemical accidents, emergency response, flammable substances, risk analysis, modeling

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Authors: Fujio Akagi, Hiroaki Ito, Shin-Ichi Inage

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The aim of this study is to develop a combustion model that can be applied uniformly to laminar and turbulent premixed flames while considering the effect of the Lewis number (Le). The model considers the effect of Le on the transport equations of the reaction progress, which varies with the chemical species and temperature. The distribution of the reaction progress variable is approximated by a hyperbolic tangent function, while the other distribution of the reaction progress variable is estimated using the approximated distribution and transport equation of the reaction progress variable considering the Le. The validity of the model was evaluated under the conditions of propane with Le > 1 and methane with Le = 1 (equivalence ratios of 0.5 and 1). The estimated results were found to be in good agreement with those of previous studies under all conditions. A method of introducing a turbulence model into this model is also described. It was confirmed that conventional turbulence models can be expressed as an approximate theory of this model in a unified manner.

Keywords: combustion model, laminar flame, Lewis number, turbulent flame

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Authors: Adil A. Mohammed, Seif-Eddeen K. Fateen, Tamer S. Ahmed, Tarek M. Moustafa

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Falling film were widely used for gas-liquid absorption and reaction process. Modeling of falling film for oligomerization of ethylene reaction to linear alpha olefins is developed. Although there are many researchers discuss modeling of falling film in many processes, there has been no publish study the simulation of falling film for the oligomerization of ethylene reaction to produce linear alpha olefins. The Comsol multiphysics software was used to simulate the mass transfer with chemical reaction in falling film absorption process. The effect of concentration profile absorption of the products through falling thickness is discussed. The effect of catalyst concentration, catalyst/co-catalyst ratio, and temperature is also studied. For the effect of the temperature, as it increase the concentration of C4 increase. For catalyst concentration and catalyst/co-catalyst ratio as they increases the concentration of C4 increases, till it reached almost constant value.

Keywords: falling film, oligomerization, comsol mutiphysics, linear alpha olefins

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Authors: Dimitrios J. Dimitriou, Maria F. Sartzetaki

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Transport infrastructures are high-cost, long-term investments that serve as vital foundations for the operation of a region or nation and are essential to a country’s or business’s economic development and prosperity, by improving well-being and generating jobs and income. The development of appropriate financing options is of key importance in the decision making process in order develop viable transport infrastructures. The development of transport infrastructure has increasingly been shifting toward alternative methods of project financing such as Public Private Partnership (PPPs) and hybrid forms. In this paper, a methodological decision-making framework based on the evaluation of the financial viability of transportation infrastructure for different financial schemes is presented. The framework leads to an assessment of the financial viability which can be achieved by performing various financing scenarios analyses. To illustrate the application of the proposed methodology, a case study of rail transport infrastructure financing scenario analysis in Greece is developed.

Keywords: rail transport infrastructure, financial viability, scenario analysis, rail project feasibility

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Authors: Judith Stein, Elfriede Friedmann

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The injection of a drug into the vitreous body for the treatment of retinal diseases like wet aged-related macular degeneration (AMD) is the most common medical intervention worldwide. We develop mathematical models for drug transport in the vitreous body of a human eye to analyse the impact of different rheological models of the vitreous on drug distribution. In addition to the convection diffusion equation characterizing the drug spreading, we use porous media modeling for the healthy vitreous with a dense collagen network and include the steady permeating flow of the aqueous humor described by Darcy's law driven by a pressure drop. Additionally, the vitreous body in a healthy human eye behaves like a viscoelastic gel through the collagen fibers suspended in the network of hyaluronic acid and acts as a drug depot for the treatment of retinal diseases. In a completely liquefied vitreous, we couple the drug diffusion with the classical Navier-Stokes flow equations. We prove the global existence and uniqueness of the weak solution of the developed initial-boundary value problem describing the drug distribution in the healthy vitreous considering the permeating aqueous humor flow in the realistic three-dimensional setting. In particular, for the drug diffusion equation, results from the literature are extended from homogeneous Dirichlet boundary conditions to our mixed boundary conditions that describe the eye with the Galerkin's method using Cauchy-Schwarz inequality and trace theorem. Because there is only a small effective drug concentration range and higher concentrations may be toxic, the ability to model the drug transport could improve the therapy by considering patient individual differences and give a better understanding of the physiological and pathological processes in the vitreous.

Keywords: coupled PDE systems, drug diffusion, mixed boundary conditions, vitreous body

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Authors: Meng H. Lean, Wei-Ping L. Chu

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The effects of ferroelectric nanofiller size, shape, loading, and polarization, on bipolar charge injection, transport, and recombination through amorphous and semicrystalline polymers are studied. A 3D particle-in-cell model extends the classical electrical double layer representation to treat ferroelectric nanoparticles. Metal-polymer charge injection assumes Schottky emission and Fowler-Nordheim tunneling, migration through field-dependent Poole-Frenkel mobility, and recombination with Monte Carlo selection based on collision probability. A boundary integral equation method is used for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit. Trajectories for charge that make it through the film are curvilinear paths that meander through the interspaces. Results indicate that charge transport behavior depends on nanoparticle polarization with anti-parallel orientation showing the highest leakage conduction and lowest level of charge trapping in the interaction zone. Simulation prediction of a size range of 80 to 100 nm to minimize attachment and maximize conduction is validated by theory. Attached charge fractions go from 2.2% to 97% as nanofiller size is decreased from 150 nm to 60 nm. Computed conductivity of 0.4 x 1014 S/cm is in agreement with published data for plastics. Charge attachment is increased with spheroids due to the increase in surface area, and especially so for oblate spheroids showing the influence of larger cross-sections. Charge attachment to nanofillers and nanocrystallites increase with vol.% loading or degree of crystallinity, and saturate at about 40 vol.%.

Keywords: nanocomposites, nanofillers, electrical double layer, bipolar charge transport

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Authors: Seyed Mehrdad Gholami

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Nowadays, using rail transport system (Metro) is increased in most cities of The world, so the need for safe and economical way of building tunnels and subway stations is felt more and more. One of the most commonly used methods for constructing underground structures in urban areas is NATM (New Austrian tunneling method). In this method, there are some key parameters such as excavation steps and cross-sectional area that have a significant effect on the surface settlement. Settlement is a very important control factor related to safe excavation. In this paper, Finite Element Method is used by Abaqus. R6 station of Tehran Metro Line 6 is built by NATM and the construction of that is studied and analyzed. Considering the outcomes obtained from numerical modeling and comparison with the results of the instrumentation and monitoring of field, finally, the excavation step of 1 meter and longitudinal distance of 14 meters between side drifts is suggested to achieve safe tunneling with allowable settlement.

Keywords: excavation step, NATM, numerical modeling, settlement.

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Authors: Brahim Dennai, Abdelhak Bentaleb, Rachid Khelfaoui, Asma Abdenbi

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The diffusion flux given by the Fick’s law characterizethe mixing rate. A passive mixing strategy is proposed to enhance mixing of two fluids through perturbed jet low. A numerical study of passive mixers has been presented. This paper is focused on the modeling of a micro-injection systems composed of passive amplifier without mechanical part. The micro-system modeling is based on geometrical oscillators form. An asymmetric micro-oscillator design based on a monostable fluidic amplifier is proposed. The characteristic size of the channels is generally about a few hundred of microns. The numerical results indicate that the mixing performance can be as high as 99 % within a typical mixing chamber of 0.20 mm diameter inlet and 2.0 mm distance of nozzle - spliter. In addition, the results confirm that self-rotation in the circular mixer significantly enhances the mixing performance. The novel micro mixing method presented in this study provides a simple solution to mixing problems in microsystem for application in chemistry.

Keywords: micro oscillator, modeling, micro mixture, diffusion, size effect, chemical equation

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Authors: J. Chakwizira, P. Bikam, T. A. Adeboyejo

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This paper seeks to illustrate the impact of rapid urbanization (in terms of both increase in people and vehicles) in the Gauteng region (which includes Johannesburg, Pretoria and Ekurhuleni). The impact that existing transport systems and options place on the capacity of residents from low income areas to travel and conduct various socio-economic activities is discussed. The findings are drawn from a 2013 analysis of a random transport household survey of 1550 households carried out in Gauteng province. 91.4% of the study respondents had access to public transport, while 8.6% had no access to public transport. Of the 91.4% who used public transport, the main reason used to explain this state of affairs was that it was affordable (54.3%), convenient (15.9%), Accessible (11.9%), lack of alternatives (6.4%) and reliable at 4.1%. Recommendations advanced revolve around the need to reverse land use and transportation effects of apartheid planning, growing and developing a sustainable critical mass of public transport interventions supported by appropriate transport systems that are environmentally sustainable through proper governance. 38.5% of the respondents indicated that developing compact, smart and integrated urban land spaces was key to reducing travel challenges in the study area. 23.4% indicated that the introduction and upgrading of BRT buses to cover all areas in the study area was a step in the right direction because it has great potential in shifting travel patterns to favor public modes of transport. 15.1% indicated that all open spaces should be developed so that fragmentation of land uses can be addressed. This would help to fight disconnected and fragmented space and trip making challenges in Gauteng. 13.4% indicated that improving the metro rail services was critical since this is a mass mover of commuters. 9.6% of the respondents highlighted that the bus subsidy policy has to be retained in the short to medium term since the spatial mismatches and challenges created by apartheid are yet to be fully reversed.

Keywords: urbanisation, population, public, transport systems, Gauteng

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Authors: I. D. Arroyo

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This article seeks to integrate different concepts from contemporary software engineering with an agile development approach. We seek to clarify some definitions and uses, we make a difference between the Systems Development Life Cycle (SDLC) and the methodologies, we differentiate the types of frameworks such as methodological, philosophical and behavioral, standards and documentation. We define relationships based on the documentation of the development process through formal and ad hoc models, and we define the usefulness of using DevOps and Agile Modeling as integrative methodologies of principles and best practices.

Keywords: methodologies, modeling languages, agile modeling, UML

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Authors: Xian Li, Qing-Guo Wang, Jiangshuai Huang, Jidong Liu, Ming Yu, Tan Kok Poh

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In power industry, accurate electricity demand forecasting for a certain leading time is important for system operation and control, etc. In this paper, we investigate the modeling and forecasting of Singapore’s electricity demand. Several standard models, such as HWT exponential smoothing model, the ARMA model and the ANNs model have been proposed based on historical demand data. We applied them to Singapore electricity market and proposed three refinements based on simulation to improve the modeling accuracy. Compared with existing models, our refined model can produce better forecasting accuracy. It is demonstrated in the simulation that by adding forecasting error into the forecasting equation, the modeling accuracy could be improved greatly.

Keywords: power industry, electricity demand, modeling, forecasting

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Authors: Lukas Vierus, Thomas Schuster

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A general framework is examined for dynamic tensor field tomography within an inhomogeneous medium characterized by refraction and absorption, treated as an inverse source problem concerning the associated transport equation. Guided by Fermat’s principle, the Riemannian metric within the specified domain is determined by the medium's refractive index. While considerable literature exists on the inverse problem of reconstructing a tensor field from its longitudinal ray transform within a static Euclidean environment, limited inversion formulas and algorithms are available for general Riemannian metrics and time-varying tensor fields. It is established that tensor field tomography, akin to an inverse source problem for a transport equation, persists in dynamic scenarios. Framing dynamic tensor tomography as an inverse source problem embodies a comprehensive perspective within this domain. Ensuring well-defined forward mappings necessitates establishing existence and uniqueness for the underlying transport equations. However, the bilinear forms of the associated weak formulations fail to meet the coercivity condition. Consequently, recourse to viscosity solutions is taken, demonstrating their unique existence within suitable Sobolev spaces (in the static case) and Sobolev-Bochner spaces (in the dynamic case), under a specific assumption restricting variations in the refractive index. Notably, the adjoint problem can also be reformulated as a transport equation, with analogous results regarding uniqueness. Analytical solutions are expressed as integrals over geodesics, facilitating more efficient evaluation of forward and adjoint operators compared to solving partial differential equations. Certainly, here's the revised sentence in English: Numerical experiments are conducted using a Nesterov-accelerated Landweber method, encompassing various fields, absorption coefficients, and refractive indices, thereby illustrating the enhanced reconstruction achieved through this holistic modeling approach.

Keywords: attenuated refractive dynamic ray transform of tensor fields, geodesics, transport equation, viscosity solutions

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Authors: Meng-Fei Cheng, Wei-Lun Chen, Han-Chang Ma, Chi-Che Tsai

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Recent K–12 Taiwan Science Education Curriculum Guideline emphasize the essential role of modeling curriculum in science learning; however, few modeling curricula have been designed and adopted in current science teaching. Therefore, this study aims to develop modeling curriculum on electric circuits to investigate any learning difficulties students have with modeling curriculum and further enhance modeling teaching. This study was conducted with 44 10th-grade students in Central Taiwan. Data collection included a students’ understanding of models in science (SUMS) survey that explored the students' epistemology of scientific models and modeling and a complex circuit problem to investigate the students’ modeling abilities. Data analysis included the following: (1) Paired sample t-tests were used to examine the improvement of students’ modeling abilities and conceptual understanding before and after the curriculum was taught. (2) Paired sample t-tests were also utilized to determine the students’ modeling abilities before and after the modeling activities, and a Pearson correlation was used to understand the relationship between students’ modeling abilities during the activities and on the posttest. (3) ANOVA analysis was used during different stages of the modeling curriculum to investigate the differences between the students’ who developed microscopic models and macroscopic models after the modeling curriculum was taught. (4) Independent sample t-tests were employed to determine whether the students who changed their models had significantly different understandings of scientific models than the students who did not change their models. The results revealed the following: (1) After the modeling curriculum was taught, the students had made significant progress in both their understanding of the science concept and their modeling abilities. In terms of science concepts, this modeling curriculum helped the students overcome the misconception that electric currents reduce after flowing through light bulbs. In terms of modeling abilities, this modeling curriculum helped students employ macroscopic or microscopic models to explain their observed phenomena. (2) Encouraging the students to explain scientific phenomena in different context prompts during the modeling process allowed them to convert their models to microscopic models, but it did not help them continuously employ microscopic models throughout the whole curriculum. The students finally consistently employed microscopic models when they had help visualizing the microscopic models. (3) During the modeling process, the students who revised their own models better understood that models can be changed than the students who did not revise their own models. Also, the students who revised their models to explain different scientific phenomena tended to regard models as explanatory tools. In short, this study explored different strategies to facilitate students’ modeling processes as well as their difficulties with the modeling process. The findings can be used to design and teach modeling curricula and help students enhance their modeling abilities.

Keywords: electric circuits, modeling curriculum, science learning, scientific model

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Authors: Valentina V. Zhurikhina, Mihail I. Petrov, Alexandra A. Rtischeva, Mark Dussauze, Thierry Cardinal, Andrey A. Lipovskii

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Polarization of glass, often referred to as thermal poling, is a well-known method to modify the glass physical and chemical properties, that manifest themselves in loosing central symmetry of the medium, glass structure and refractive index modification. The usage of the poling for second optical harmonic generation, fabrication of optical waveguides and electrooptic modulators was also reported. Nevertheless, the detailed description of the poling of glasses, containing multiple charge carriers is still under discussion. In particular, the role of possible migration of electrons in the space charge formation usually remains out of the question. In this work, we performed the numerical simulation of thermal poling of a silicate glass, containing Na, K, Mg, and Ca. We took into consideration the contribution of electrons in the polarization process. The possible explanation of migration of electrons can be the break of non-bridging oxygen bonds. It was found, that the modeled depth of the space charge region is about 10 times higher if the migration of the negative charges is taken under consideration. The simulated profiles of cations, participating in the polarization process, are in a good agreement with the experimental data, obtained by glow discharge spectroscopy.

Keywords: glass poling, charge transport, modeling, concentration profiles

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Authors: Febri Ramadhan

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Water medium is a vital necessity for the survival of fish. Fish can survive inside/outside of water medium within a certain time. By knowing the level of survival fish at outside of water medium, a person can transport the fish to a place with more efficiently. Transport of live fish from one place to another can be done with wet and dry media system. In this experiment the treatment-given the observed differences in fish species. This experiment aimed to test the degree of resilience of fish out of water media. Based on the ANOVA table is obtained, it can be concluded that the type of fish affects the level of resilience of fish outside the water (Fhit> Ftab).

Keywords: fish, transport, retention rate, fish resiliance

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Authors: Alireza Dantism

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Presently, describing the function of a protein sequence is one of the most common problems in biology. Usually, this problem can be facilitated by studying the three-dimensional structure of proteins. In the absence of a protein structure, comparative modeling often provides a useful three-dimensional model of the protein that is dependent on at least one known protein structure. Comparative modeling predicts the three-dimensional structure of a given protein sequence (target) mainly based on its alignment with one or more proteins of known structure (templates). Comparative modeling consists of four main steps 1. Similarity between the target sequence and at least one known template structure 2. Alignment of target sequence and template(s) 3. Build a model based on alignment with the selected template(s). 4. Prediction of model errors 5. Optimization of the built model There are many computer programs and web servers that automate the comparative modeling process. One of the most important advantages of these servers is that it makes comparative modeling available to both experts and non-experts, and they can easily do their own modeling without the need for programming knowledge, but some other experts prefer using programming knowledge and do their modeling manually because by doing this they can maximize the accuracy of their modeling. In this study, a web-based tool has been designed to predict the tertiary structure of proteins using PHP and Python programming languages. This tool is called EasyModel. EasyModel can receive, according to the user's inputs, the desired unknown sequence (which we know as the target) in this study, the protein sequence file (template), etc., which also has a percentage of similarity with the primary sequence, and its third structure Predict the unknown sequence and present the results in the form of graphs and constructed protein files.

Keywords: structural bioinformatics, protein tertiary structure prediction, modeling, comparative modeling, modeller

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Authors: Zhenzhong Yang

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Herbal medicines are important supplements to chemical drugs and usually consist of a complex mixture of constituents. The current quality control strategy of herbal medicines is mainly based on chemical markers, which largely failed to owe to the markers, not reflecting the herbal medicines’ multiple mechanisms of action. Herein, a bioactive chemical markers based strategy was proposed and applied to the quality assessment and control of herbal medicines. This strategy mainly includes the comprehensive chemical characterization of herbal medicines, bioactive chemical markers identification, and related quantitative analysis methods development. As a proof-of-concept, this strategy was applied to a Panax notoginseng derived herbal medicine. The bioactive chemical markers based strategy offers a rational approach for quality assessment and control of herbal medicines.

Keywords: bioactive chemical markers, herbal medicines, quality assessment, quality control

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Authors: F. Elhaouzi, H. Lahlali, M. Zaghrioui, I. El Aboudi A. BelfKira, A. Mdarhri

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The effect of physico chemical properties of solvents on the transport process and mechanical properties in elastomeric nano composite materials is reported. The investigated samples are formed by a semi-crystalline ethylene-co-butyl acrylate polymer filled with hard spherical carbon black (CB) nano particles. The swelling behavior was studied by immersion the dried samples in selected solvents at room temperature during 2 days. For this purpose, two chemical compounds methyl derivatives of aromatic hydrocarbons of benzene, i.e. toluene and xylene, are used to search for the mass and molar volume dependence on the absorption kinetics. Mass gain relative to the mass of dry material at specific times was recorded to probe the absorption kinetics. The transport of solvent molecules in these filled elastomeric composites is following a Fickian diffusion mechanism. Additionally, the swelling ratio and diffusivity coefficient deduced from the Fickian law are found to decrease with the CB concentration. These results indicate that the CB nano particles increase the effective path length for diffusion and consequently limit the absorption of the solvent by occupation free volumes in the material. According to physico chemical properties of the two used solvents, it is found that the diffusion is more important for the toluene molecules solvent due to their low values of the molecular weight and volume molar compared to those for the xylene. Differential Scanning Calorimetry (DSC) and X-ray photo electron (XPS) were also used to probe the eventual change in the chemical composition for the swollen samples. Mechanically speaking, the stress-strain curves of uniaxial tensile tests pre- and post- swelling highlight a remarkably decrease of the strength and elongation at break of the swollen samples. This behavior can be attributed to the decrease of the load transfer density between the matrix and the CB in the presence of the solvent. We believe that the results reported in this experimental investigation can be useful for some demanding applications e.g. tires, sealing rubber.

Keywords: nanocomposite, absorption kinetics, mechanical behavior, diffusion, modelling, XPS, DSC

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Authors: Jingsi Li, Neil S. Ferguson

Abstract:

Time pressure could have an influence on the productivity, quality of decision making, and the efficiency of problem-solving. This has been mostly stemmed from cognitive research or psychological literature. However, a salient scarce discussion has been held for transport adjacent fields. It is conceivable that in many activity-travel contexts, time pressure is a potentially important factor since an excessive amount of decision time may incur the risk of late arrival to the next activity. The activity-travel rescheduling behavior is commonly explained by costs and benefits of factors such as activity engagements, personal intentions, social requirements, etc. This paper hypothesizes that an additional factor of perceived time pressure could affect travelers’ rescheduling behavior, thus leading to an impact on travel demand management. Time pressure may arise from different ways and is assumed here to be essentially incurred due to travelers planning their schedules without an expectation of unforeseen elements, e.g., transport disruption. In addition to a linear-additive utility-maximization model, the less computationally compensatory heuristic models are considered as an alternative to simulate travelers’ responses. The paper will contribute to travel behavior modeling research by investigating the following questions: how to measure the time pressure properly in an activity-travel day plan context? How do travelers reschedule their plans to cope with the time pressure? How would the importance of the activity affect travelers’ rescheduling behavior? What will the behavioral model be identified to describe the process of making activity-travel rescheduling decisions? How do these identified coping strategies affect the transport network? In this paper, a Mixed Heuristic Model (MHM) is employed to identify the presence of different choice heuristics through a latent class approach. The data about travelers’ activity-travel rescheduling behavior is collected via a web-based interactive survey where a fictitious scenario is created comprising multiple uncertain events on the activity or travel. The experiments are conducted in order to gain a real picture of activity-travel reschedule, considering the factor of time pressure. The identified behavioral models are then integrated into a multi-agent transport simulation model to investigate the effect of the rescheduling strategy on the transport network. The results show that an increased proportion of travelers use simpler, non-compensatory choice strategies instead of compensatory methods to cope with time pressure. Specifically, satisfying - one of the heuristic decision-making strategies - is adopted commonly since travelers tend to abandon the less important activities and keep the important ones. Furthermore, the importance of the activity is found to increase the weight of negative information when making trip-related decisions, especially route choices. When incorporating the identified non-compensatory decision-making heuristic models into the agent-based transport model, the simulation results imply that neglecting the effect of perceived time pressure may result in an inaccurate forecast of choice probability and overestimate the affectability to the policy changes.

Keywords: activity-travel rescheduling, decision making under uncertainty, mixed heuristic model, perceived time pressure, travel demand management

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Authors: Eric Neidhardt

Abstract:

A well-functioning public transport system that is accepted and used by the general population contributes a lot to a sustainable city. Especially young and elderly people rely on public transport to get to work, go shopping, visit a doctor, and take advantage of entertainment options. The sustainability of a public transport system can be considered from different points of view. In urban areas, acceptance is particularly important. As many people as possible should use public transport and not their private vehicle. This reduces traffic jams and increases air quality. In rural areas, the cost efficiency of public transport is especially important. Longer distances and a low population density mean that these modes of transportation can rarely be used cost-effectively. It is crucial to avoid a low utilization, because empty rides are neither sustainable nor cost-effective. With a demand-oriented approach, we try to both improve flexibility and therefore attractiveness for the user and improve cost- efficiency. The vehicles only operate when they are needed and only where they are needed. Empty rides are avoided to improve sustainability. In the subproject "Autonomous public driving" of the project RealLabHH, such a system was implemented and tested in Hamburg-Bergedorf, a suburb of Hamburg. In this paper, some of the steps necessary for this are considered from a technical point of view, and problems that arose in real-life use are addressed.

Keywords: public transport, demand-oriented, autonomous driving, RealLabHH

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Authors: Jihye Jeon

Abstract:

This paper analyzes the conceptual framework of three statistical methods, multiple regression, path analysis, and structural equation models. When establishing research model of the statistical modeling of complex social phenomenon, it is important to know the strengths and limitations of three statistical models. This study explored the character, strength, and limitation of each modeling and suggested some strategies for accurate explaining or predicting the causal relationships among variables. Especially, on the studying of depression or mental health, the common mistakes of research modeling were discussed.

Keywords: multiple regression, path analysis, structural equation models, statistical modeling, social and psychological phenomenon

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Authors: Takoua Soltani, Imen Soltani, Taoufik Aguili

Abstract:

The communications' and radar systems' demands give rise to new developments in the domain of active integrated antennas (AIA) and arrays. The main advantages of AIA arrays are the simplicity of fabrication, low cost of manufacturing, and the combination between free space power and the scanner without a phase shifter. The integrated active antenna modeling is the coupling between the electromagnetic model and the transport model that will be affected in the high frequencies. Global modeling of active circuits is important for simulating EM coupling, interaction between active devices and the EM waves, and the effects of EM radiation on active and passive components. The current review focuses on the modeling of the active element which is a MESFET transistor immersed in a rectangular waveguide. The proposed EM analysis is based on the Method of Moments combined with the Generalised Equivalent Circuit method (MOM-GEC). The Method of Moments which is the most common and powerful software as numerical techniques have been used in resolving the electromagnetic problems. In the class of numerical techniques, MOM is the dominant technique in solving of Maxwell and Transport’s integral equations for an active integrated antenna. In this situation, the equivalent circuit is introduced to the development of an integral method formulation based on the transposition of field problems in a Generalised equivalent circuit that is simpler to treat. The method of Generalised Equivalent Circuit (MGEC) was suggested in order to represent integral equations circuits that describe the unknown electromagnetic boundary conditions. The equivalent circuit presents a true electric image of the studied structures for describing the discontinuity and its environment. The aim of our developed method is to investigate the antenna parameters such as the input impedance and the current density distribution and the electric field distribution. In this work, we propose a global EM modeling of the MESFET AsGa transistor using an integral method. We will begin by describing the modeling structure that allows defining an equivalent EM scheme translating the electromagnetic equations considered. Secondly, the projection of these equations on common-type test functions leads to a linear matrix equation where the unknown variable represents the amplitudes of the current density. Solving this equation resulted in providing the input impedance, the distribution of the current density and the electric field distribution. From electromagnetic calculations, we were able to present the convergence of input impedance for different test function number as a function of the guide mode numbers. This paper presents a pilot study to find the answer to map out the variation of the existing current evaluated by the MOM-GEC. The essential improvement of our method is reducing computing time and memory requirements in order to provide a sufficient global model of the MESFET transistor.

Keywords: active integrated antenna, current density, input impedance, MESFET transistor, MOM-GEC method

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Authors: E. L. Albuquerque, U. L. Fulco, G. S. Ourique

Abstract:

The focus of this work is on the numerical investigation of the charge transport properties of the de novo-designed alpha3 polypeptide, as well as in its variants, all of them probed by gene engineering. The theoretical framework makes use of a tight-binding model Hamiltonian, together with ab-initio calculations within quantum chemistry simulation. The alpha3 polypeptide is a 21-residue with three repeats of the seven-residue amino acid sequence Leu-Glu-Thr-Leu-Ala-Lys-Ala, forming an alpha–helical bundle structure. Its variants are obtained by Ala→Gln substitution at the e (5th) and g (7th) position, respectively, of the alpha3 polypeptide amino acid sequence. Using transmission electron microscopy and atomic force microscopy, it was observed that the alpha3 polypeptide and one of its variant do have the ability to form fibrous assemblies, while the other does not. Our main aim is to investigate whether or not the biased alpha3 polypeptide and its variants can be also identified by quantum charge transport measurements through current-voltage (IxV) curves as a pattern to characterize their fibrous assemblies. It was observed that each peptide has a characteristic current pattern, which may be distinguished by charge transport measurements, suggesting that it might be a useful tool for the development of biosensors.

Keywords: charge transport properties, electronic transmittance, current-voltage characteristics, biological sensor

Procedia PDF Downloads 647