Search results for: homology modeling
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3847

Search results for: homology modeling

637 Process Evaluation for a Trienzymatic System

Authors: C. Müller, T. Ortmann, S. Scholl, H. J. Jördening

Abstract:

Multienzymatic catalysis can be used as an alternative to chemical synthesis or hydrolysis of polysaccharides for the production of high value oligosaccharides from cheap resources such as sucrose. However, development of multienzymatic processes is complex, especially with respect to suitable conditions for enzymes originating from different organisms. Furthermore, an optimal configuration of the catalysts in a reaction cascade has to be found. These challenges can be approached by design of experiments. The system investigated in this study is a trienzymatic catalyzed reaction which results in laminaribiose production from sucrose and comprises covalently immobilized sucrose phosphorylase (SP), glucose isomerase (GI) and laminaribiose phosphorylase (LP). Operational windows determined with design of experiments and kinetic data of the enzymes were used to optimize the enzyme ratio for maximum product formation and minimal production of byproducts. After adjustment of the enzyme activity ratio to 1: 1.74: 2.23 (SP: LP: GI), different process options were investigated in silico. The considered options included substrate dependency, the use of glucose as co-substrate and substitution of glucose isomerase by glucose addition. Modeling of batch operation in a stirred tank reactor led to yields of 44.4% whereas operation in a continuous stirred tank reactor resulted in product yields of 22.5%. The maximum yield in a bienzymatic system comprised of sucrose phosphorylase and laminaribiose phosphorylase was 67.7% with sucrose and different amounts of glucose as substrate. The experimental data was in good compliance with the process model for batch operation. The continuous operation will be investigated in further studies. Simulation of operational process possibilities enabled us to compare various operational modes regarding different aspects such as cost efficiency, with the minimum amount of expensive and time-consuming practical experiments. This gives us more flexibility in process implementation and allows us, for example, to change the production goal from laminaribiose to higher oligosaccharides.

Keywords: design of experiments, enzyme kinetics, multi-enzymatic system, in silico process development

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636 Numerical Analysis of Gas-Particle Mixtures through Pipelines

Authors: G. Judakova, M. Bause

Abstract:

The ability to model and simulate numerically natural gas flow in pipelines has become of high importance for the design of pipeline systems. The understanding of the formation of hydrate particles and their dynamical behavior is of particular interest, since these processes govern the operation properties of the systems and are responsible for system failures by clogging of the pipelines under certain conditions. Mathematically, natural gas flow can be described by multiphase flow models. Using the two-fluid modeling approach, the gas phase is modeled by the compressible Euler equations and the particle phase is modeled by the pressureless Euler equations. The numerical simulation of compressible multiphase flows is an important research topic. It is well known that for nonlinear fluxes, even for smooth initial data, discontinuities in the solution are likely to occur in finite time. They are called shock waves or contact discontinuities. For hyperbolic and singularly perturbed parabolic equations the standard application of the Galerkin finite element method (FEM) leads to spurious oscillations (e.g. Gibb's phenomenon). In our approach, we use stabilized FEM, the streamline upwind Petrov-Galerkin (SUPG) method, where artificial diffusion acting only in the direction of the streamlines and using a special treatment of the boundary conditions in inviscid convective terms, is added. Numerical experiments show that the numerical solution obtained and stabilized by SUPG captures discontinuities or steep gradients of the exact solution in layers. However, within this layer the approximate solution may still exhibit overshoots or undershoots. To suitably reduce these artifacts we add a discontinuity capturing or shock capturing term. The performance properties of our numerical scheme are illustrated for two-phase flow problem.

Keywords: two-phase flow, gas-particle mixture, inviscid two-fluid model, euler equation, finite element method, streamline upwind petrov-galerkin, shock capturing

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635 Energy Efficient Building Design in Nigeria: An Assessment of the Effect of the Sun on Energy Consumption in Residential Buildings

Authors: Ekele T. Ochedi, Ahmad H. Taki, Birgit Painter

Abstract:

The effect of the sun and its path on thermal comfort and energy consumption in residential buildings in tropical climates constitute a serious concern for designers, building owners, and users. Passive design approaches based on the sun and its path have been identified as a means of reducing energy consumption as well as enhancing thermal comfort in buildings worldwide. Hence, a thorough understanding regarding the sun path is key to achieving this. This is necessary due to energy need, poor energy supply, and distribution, energy poverty, and over-dependence on electric generators for power supply in Nigeria. These challenges call for a change in the approach to energy-related issues, especially in terms of buildings. The aim of this study is to explore the influence of building orientation, glazing and the use of shading devices on residential buildings in Nigeria. This is intended to provide data that will guide designers in the design of energy-efficient residential buildings. The paper used EnergyPlus to analyze a typical semi-detached residential building in Lokoja, Nigeria using hourly weather data for a period of 10 years. Building performance was studied as well as possible improvement regarding different orientations, glazing types and shading devices. The simulation results show some reductions in energy consumption in response to changes in building orientation, types of glazing and the use of shading devices. The results indicate 29.45% reduction in solar gains and 1.90% in annual operative temperature using natural ventilation only. This shows a huge potential to reduce energy consumption and improve people’s well-being through the use of proper building orientation, glazing and appropriate shading devices on building envelope. The study concludes that for a significant reduction in total energy consumption by residential buildings, the design should focus on multiple design options rather than concentrating on one or few building elements. Moreover, the investigation confirms that energy performance modeling can be used by building designers to take advantage of the sun and to evaluate various design options.

Keywords: energy consumption, energy-efficient buildings, glazing, thermal comfort, shading devices, solar gains

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634 Non-linear Model of Elasticity of Compressive Strength of Concrete

Authors: Charles Horace Ampong

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Non-linear models have been found to be useful in modeling the elasticity (measure of degree of responsiveness) of a dependent variable with respect to a set of independent variables ceteris paribus. This constant elasticity principle was applied to the dependent variable (Compressive Strength of Concrete in MPa) which was found to be non-linearly related to the independent variable (Water-Cement ratio in kg/m3) for given Ages of Concrete in days (3, 7, 28) at different levels of admixtures Superplasticizer (in kg/m3), Blast Furnace Slag (in kg/m3) and Fly Ash (in kg/m3). The levels of the admixtures were categorized as: S1=Some Plasticizer added & S0=No Plasticizer added; B1=some Blast Furnace Slag added & B0=No Blast Furnace Slag added; F1=Some Fly Ash added & F0=No Fly Ash added. The number of observations (samples) used for the research was one-hundred and thirty-two (132) in all. For Superplasticizer, it was found that Compressive Strength of Concrete was more elastic with regards to Water-Cement ratio at S1 level than at S0 level for the given ages of concrete 3, 7and 28 days. For Blast Furnace Slag, Compressive Strength with regards to Water-Cement ratio was more elastic at B0 level than at B1 level for concrete ages 3, 7 and 28 days. For Fly Ash, Compressive Strength with regards to Water-Cement ratio was more elastic at B0 level than at B1 level for Ages 3, 7 and 28 days. The research also tested for different combinations of the levels of Superplasticizer, Blast Furnace Slag and Fly Ash. It was found that Compressive Strength elasticity with regards to Water-Cement ratio was lowest (Elasticity=-1.746) with a combination of S0, B0 and F0 for concrete age of 3 days. This was followed by Elasticity of -1.611 with a combination of S0, B0 and F0 for a concrete of age 7 days. Next, the highest was an Elasticity of -1.414 with combination of S0, B0 and F0 for a concrete age of 28 days. Based on preceding outcomes, three (3) non-linear model equations for predicting the output elasticity of Compressive Strength of Concrete (in %) or the value of Compressive Strength of Concrete (in MPa) with regards to Water to Cement was formulated. The model equations were based on the three different ages of concrete namely 3, 7 and 28 days under investigation. The three models showed that higher elasticity translates into higher compressive strength. And the models revealed a trend of increasing concrete strength from 3 to 28 days for a given amount of water to cement ratio. Using the models, an increasing modulus of elasticity from 3 to 28 days was deduced.

Keywords: concrete, compressive strength, elasticity, water-cement

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633 Seismic Performance of Highway Bridges with Partially Self-Centering Isolation Bearings against Near-Fault Ground Motions

Authors: Shengxin Yu

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Earthquakes can cause varying degrees of damage to building and bridge structures. Traditional laminated natural rubber bearings (NRB) exhibit inadequate energy dissipation and restraint, particularly under near-fault ground motions, resulting in excessive displacements in the superstructure. This paper presents a composite natural rubber bearing (NFUD-NRB) incorporating two types of shape memory alloy (SMA) U-shaped dampers (UD). The bearing exhibits adjustable features, predominantly characterized by partial self-centering and multi-level energy dissipation, facilitated by nickel-titanium-based SMA (NiTi-SMA) and iron-based SMA (Fe-SMA) UDs. The hysteresis characteristics of NFUD-NRB can be tailored by manipulating the configuration of NiTi-SMA and Fe-SMA UDs. Firstly, the proposed bearing's geometric configuration and working principle are introduced. The rationality of the modeling strategy for the bearing is validated through existing experimental results. Parameterized numerical simulations are subsequently performed to investigate the partially self-centering behavior of NFUD-NRB. The findings indicate that NFUD-NRB can attain the anticipated nonlinear behavior and deliver adequate energy dissipation. Finally, the impact of NFUD-NRB on improving the seismic resilience of highway bridges is examined using the OpenSees software, with particular emphasis on the seismic performance of NFUD-NRB under near-fault ground motions. System-level analysis reveals that bridge systems equipped with NFUD-NRBs exhibit satisfactory residual deformations and higher energy dissipation than those equipped with traditional NRBs. Moreover, NFUD-NRB markedly mitigates the detrimental impacts of near-fault ground motions on the main structure of bridges.

Keywords: partially self-centering behavior, energy dissipation, natural rubber bearing, shape memory alloy, U-shaped damper, numerical investigation, near-fault ground motion

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632 Research on Evaluation of Renewable Energy Technology Innovation Strategy Based on PMC Index Model

Authors: Xue Wang, Liwei Fan

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Renewable energy technology innovation is an important way to realize the energy transformation. Our government has issued a series of policies to guide and support the development of renewable energy. The implementation of these policies will affect the further development, utilization and technological innovation of renewable energy. In this context, it is of great significance to systematically sort out and evaluate the renewable energy technology innovation policy for improving the existing policy system. Taking the 190 renewable energy technology innovation policies issued during 2005-2021 as a sample, from the perspectives of policy issuing departments and policy keywords, it uses text mining and content analysis methods to analyze the current situation of the policies and conduct a semantic network analysis to identify the core issuing departments and core policy topic words; A PMC (Policy Modeling Consistency) index model is built to quantitatively evaluate the selected policies, analyze the overall pros and cons of the policy through its PMC index, and reflect the PMC value of the model's secondary index The core departments publish policies and the performance of each dimension of the policies related to the core topic headings. The research results show that Renewable energy technology innovation policies focus on synergy between multiple departments, while the distribution of the issuers is uneven in terms of promulgation time; policies related to different topics have their own emphasis in terms of policy types, fields, functions, and support measures, but It still needs to be improved, such as the lack of policy forecasting and supervision functions, the lack of attention to product promotion, and the relatively single support measures. Finally, this research puts forward policy optimization suggestions in terms of promoting joint policy release, strengthening policy coherence and timeliness, enhancing the comprehensiveness of policy functions, and enriching incentive measures for renewable energy technology innovation.

Keywords: renewable energy technology innovation, content analysis, policy evaluation, PMC index model

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631 Numerical Modeling and Prediction of Nanoscale Transport Phenomena in Vertically Aligned Carbon Nanotube Catalyst Layers by the Lattice Boltzmann Simulation

Authors: Seungho Shin, Keunwoo Choi, Ali Akbar, Sukkee Um

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In this study, the nanoscale transport properties and catalyst utilization of vertically aligned carbon nanotube (VACNT) catalyst layers are computationally predicted by the three-dimensional lattice Boltzmann simulation based on the quasi-random nanostructural model in pursuance of fuel cell catalyst performance improvement. A series of catalyst layers are randomly generated with statistical significance at the 95% confidence level to reflect the heterogeneity of the catalyst layer nanostructures. The nanoscale gas transport phenomena inside the catalyst layers are simulated by the D3Q19 (i.e., three-dimensional, 19 velocities) lattice Boltzmann method, and the corresponding mass transport characteristics are mathematically modeled in terms of structural properties. Considering the nanoscale reactant transport phenomena, a transport-based effective catalyst utilization factor is defined and statistically analyzed to determine the structure-transport influence on catalyst utilization. The tortuosity of the reactant mass transport path of VACNT catalyst layers is directly calculated from the streaklines. Subsequently, the corresponding effective mass diffusion coefficient is statistically predicted by applying the pre-estimated tortuosity factors to the Knudsen diffusion coefficient in the VACNT catalyst layers. The statistical estimation results clearly indicate that the morphological structures of VACNT catalyst layers reduce the tortuosity of reactant mass transport path when compared to conventional catalyst layer and significantly improve consequential effective mass diffusion coefficient of VACNT catalyst layer. Furthermore, catalyst utilization of the VACNT catalyst layer is substantially improved by enhanced mass diffusion and electric current paths despite the relatively poor interconnections of the ion transport paths.

Keywords: Lattice Boltzmann method, nano transport phenomena, polymer electrolyte fuel cells, vertically aligned carbon nanotube

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630 Correlates of Work-Family Role Conflict and Well-Being: A Comparative Analysis by Gender

Authors: Liat Kulik

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The main goal of the present study was to examine gender differences in the variables that explain the experience of role conflict and well-being among Jewish working fathers and mothers in the Israel. The experience of work-family conflict arises from simultaneous pressures from the work and family domains that are mutually incompatible. In light of the expansion of women's role set following the addition of paid employment outside of the home, most of the studies dealing with the impact of multiple roles on well-being have been conducted among women. However, changes in gender roles in recent years have also affected men's role set, as reflected in the terms ‘new men’ and ‘new fathers’. Based on structural equation modeling, the study examined gender differences in variables that explain the experience of two types of role conflict – family interferes with work (FIW) and work interferes with family (WIF), as well as with the sense of well-being (positive and negative affect) among 611 employed Jewish mothers and fathers in Israel. The findings revealed that for women, both FIW and WIF conflict correlated negatively with well-being, whereas for men, a negative correlation with well-being was found only in the case of FIW conflict. For both men and women, egalitarian gender role ideology correlated with the dimension of positive effect, but the correlation was stronger for men. The findings highlight the contribution of egalitarian gender role ideology to alleviating the experience of role conflict and improving the emotional well-being of both men and women. Contrary to expectations, social support contributed more to mitigating negative effect among men than women. On the whole, the findings highlight the changes that men have experienced in the work-family system. In sum, the research findings shed new light on the masculine image in terms of the experience of FIW conflict. In contrast to the prevailing assumption that FIW role conflict is predominant among women, the findings of this study indicate that today, this type of role conflict is experienced equally by men and women whereas WIF conflict is predominant among men. Furthermore, contrary to expectations, levels of perceived social support were found to be similar for men and women, and men benefited from it even more than women did.

Keywords: FIW conflict, WIF conflict, social support, egalitarian gender role ideology, overload

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629 Blockchain-Based Decentralized Architecture for Secure Medical Records Management

Authors: Saeed M. Alshahrani

Abstract:

This research integrated blockchain technology to reform medical records management in healthcare informatics. It was aimed at resolving the limitations of centralized systems by establishing a secure, decentralized, and user-centric platform. The system was architected with a sophisticated three-tiered structure, integrating advanced cryptographic methodologies, consensus algorithms, and the Fast Healthcare Interoperability Resources (HL7 FHIR) standard to ensure data security, transaction validity, and semantic interoperability. The research has profound implications for healthcare delivery, patient care, legal compliance, operational efficiency, and academic advancements in blockchain technology and healthcare IT sectors. The methodology adapted in this research comprises of Preliminary Feasibility Study, Literature Review, Design and Development, Cryptographic Algorithm Integration, Modeling the data and testing the system. The research employed a permissioned blockchain with a Practical Byzantine Fault Tolerance (PBFT) consensus algorithm and Ethereum-based smart contracts. It integrated advanced cryptographic algorithms, role-based access control, multi-factor authentication, and RESTful APIs to ensure security, regulate access, authenticate user identities, and facilitate seamless data exchange between the blockchain and legacy healthcare systems. The research contributed to the development of a secure, interoperable, and decentralized system for managing medical records, addressing the limitations of the centralized systems that were in place. Future work will delve into optimizing the system further, exploring additional blockchain use cases in healthcare, and expanding the adoption of the system globally, contributing to the evolution of global healthcare practices and policies.

Keywords: healthcare informatics, blockchain, medical records management, decentralized architecture, data security, cryptographic algorithms

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628 Exchanging Radiology Reporting System with Electronic Health Record: Designing a Conceptual Model

Authors: Azadeh Bashiri

Abstract:

Introduction: In order to better designing of electronic health record system in Iran, integration of health information systems based on a common language must be done to interpret and exchange this information with this system is required. Background: This study, provides a conceptual model of radiology reporting system using unified modeling language. The proposed model can solve the problem of integration this information system with electronic health record system. By using this model and design its service based, easily connect to electronic health record in Iran and facilitate transfer radiology report data. Methods: This is a cross-sectional study that was conducted in 2013. The student community was 22 experts that working at the Imaging Center in Imam Khomeini Hospital in Tehran and the sample was accorded with the community. Research tool was a questionnaire that prepared by the researcher to determine the information requirements. Content validity and test-retest method was used to measure validity and reliability of questioner respectively. Data analyzed with average index, using SPSS. Also, Visual Paradigm software was used to design a conceptual model. Result: Based on the requirements assessment of experts and related texts, administrative, demographic and clinical data and radiological examination results and if the anesthesia procedure performed, anesthesia data suggested as minimum data set for radiology report and based it class diagram designed. Also by identifying radiology reporting system process, use case was drawn. Conclusion: According to the application of radiology reports in electronic health record system for diagnosing and managing of clinical problem of the patient, provide the conceptual Model for radiology reporting system; in order to systematically design it, the problem of data sharing between these systems and electronic health records system would eliminate.

Keywords: structured radiology report, information needs, minimum data set, electronic health record system in Iran

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627 Numerical Simulation and Analysis of Axially Restrained Steel Cellular Beams in Fire

Authors: Asal Pournaghshband

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This paper presents the development of a finite element model to study the large deflection behavior of restrained stainless steel cellular beams at elevated temperature. Cellular beams are widely used for efficient utilization of raw materials to facilitate long spans with faster construction resulting sustainable design solution that can enhance the performance and merit of any construction project. However, their load carrying capacity is less than the equivalent beams without opening due to developing shear-moment interaction at the openings. In structural frames due to elements continuity, such beams are restrained by their adjoining members which has a substantial effect on beams behavior in fire. Stainless steel has also become integral part of the build environment due to its excellent corrosion resistance, whole life-cycle costs, and sustainability. This paper reports the numerical investigations into the effect of structural continuity on the thermo-mechanical performance of restrained steel beams with circle and elongated circle shapes of web opening in fire. The numerical model is firstly validated using existing numerical results from the literature, and then employed to perform a parametric study. The structural continuity is evaluated through the application of different levels of axial restraints on the response of carbon steel and stainless steel cellular beam in fire. The transit temperature for stainless steel cellular beam is shown to be less affected by the level of axial stiffness than the equivalent carbon steel cellular beam. Overall, it was established that whereas stainless steel cellular beams show similar stages of behavior of carbon steel cellular beams in fire, they are capable of withstanding higher temperatures prior to the onset of catenary action in large deflection, despite the higher thermal expansion of stainless steel material.

Keywords: axial restraint, catenary action, cellular beam, fire, numerical modeling, stainless steel, transit temperature

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626 Toward Indoor and Outdoor Surveillance using an Improved Fast Background Subtraction Algorithm

Authors: El Harraj Abdeslam, Raissouni Naoufal

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The detection of moving objects from a video image sequences is very important for object tracking, activity recognition, and behavior understanding in video surveillance. The most used approach for moving objects detection / tracking is background subtraction algorithms. Many approaches have been suggested for background subtraction. But, these are illumination change sensitive and the solutions proposed to bypass this problem are time consuming. In this paper, we propose a robust yet computationally efficient background subtraction approach and, mainly, focus on the ability to detect moving objects on dynamic scenes, for possible applications in complex and restricted access areas monitoring, where moving and motionless persons must be reliably detected. It consists of three main phases, establishing illumination changes in variance, background/foreground modeling and morphological analysis for noise removing. We handle illumination changes using Contrast Limited Histogram Equalization (CLAHE), which limits the intensity of each pixel to user determined maximum. Thus, it mitigates the degradation due to scene illumination changes and improves the visibility of the video signal. Initially, the background and foreground images are extracted from the video sequence. Then, the background and foreground images are separately enhanced by applying CLAHE. In order to form multi-modal backgrounds we model each channel of a pixel as a mixture of K Gaussians (K=5) using Gaussian Mixture Model (GMM). Finally, we post process the resulting binary foreground mask using morphological erosion and dilation transformations to remove possible noise. For experimental test, we used a standard dataset to challenge the efficiency and accuracy of the proposed method on a diverse set of dynamic scenes.

Keywords: video surveillance, background subtraction, contrast limited histogram equalization, illumination invariance, object tracking, object detection, behavior understanding, dynamic scenes

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625 Impact of Contemporary Performance Measurement System and Organization Justice on Academic Staff Work Performance

Authors: Amizawati Mohd Amir, Ruhanita Maelah, Zaidi Mohd Noor

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As part of the Malaysia Higher Institutions' Strategic Plan in promoting high-quality research and education, the Ministry of Higher Education has introduced various instrument to assess the universities performance. The aims are that university will produce more commercially-oriented research and continue to contribute in producing professional workforce for domestic and foreign needs. Yet the spirit of the success lies in the commitment of university particularly the academic staff to translate the vision into reality. For that reason, the element of fairness and justice in assessing individual academic staff performance is crucial to promote directly linked between university and individual work goals. Focusing on public research universities (RUs) in Malaysia, this study observes at the issue through the practice of university contemporary performance measurement system. Accordingly management control theory has conceptualized that contemporary performance measurement consisting of three dimension namely strategic, comprehensive and dynamic building upon equity theory, the relationships between contemporary performance measurement system and organizational justice and in turn the effect on academic staff work performance are tested based on online survey data administered on 365 academic staff from public RUs, which were analyzed using statistics analysis SPSS and Equation Structure Modeling. The findings validated the presence of strategic, comprehensive and dynamic in the contemporary performance measurement system. The empirical evidence also indicated that contemporary performance measure and procedural justice are significantly associated with work performance but not for distributive justice. Furthermore, procedural justice does mediate the relationship between contemporary performance measurement and academic staff work performance. Evidently, this study provides evidence on the importance of perceptions of justice towards influencing academic staff work performance. This finding may be a fruitful input in the setting up academic staff performance assessment policy.

Keywords: comprehensive, dynamic, distributive justice, contemporary performance measurement system, strategic, procedure justice, work performance

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624 High-Frequency Acoustic Microscopy Imaging of Pellet/Cladding Interface in Nuclear Fuel Rods

Authors: H. Saikouk, D. Laux, Emmanuel Le Clézio, B. Lacroix, K. Audic, R. Largenton, E. Federici, G. Despaux

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Pressurized Water Reactor (PWR) fuel rods are made of ceramic pellets (e.g. UO2 or (U,Pu) O2) assembled in a zirconium cladding tube. By design, an initial gap exists between these two elements. During irradiation, they both undergo transformations leading progressively to the closure of this gap. A local and non destructive examination of the pellet/cladding interface could constitute a useful help to identify the zones where the two materials are in contact, particularly at high burnups when a strong chemical bonding occurs under nominal operating conditions in PWR fuel rods. The evolution of the pellet/cladding bonding during irradiation is also an area of interest. In this context, the Institute of Electronic and Systems (IES- UMR CNRS 5214), in collaboration with the Alternative Energies and Atomic Energy Commission (CEA), is developing a high frequency acoustic microscope adapted to the control and imaging of the pellet/cladding interface with high resolution. Because the geometrical, chemical and mechanical nature of the contact interface is neither axially nor radially homogeneous, 2D images of this interface need to be acquired via this ultrasonic system with a highly performing processing signal and by means of controlled displacement of the sample rod along both its axis and its circumference. Modeling the multi-layer system (water, cladding, fuel etc.) is necessary in this present study and aims to take into account all the parameters that have an influence on the resolution of the acquired images. The first prototype of this microscope and the first results of the visualization of the inner face of the cladding will be presented in a poster in order to highlight the potentials of the system, whose final objective is to be introduced in the existing bench MEGAFOX dedicated to the non-destructive examination of irradiated fuel rods at LECA-STAR facility in CEA-Cadarache.

Keywords: high-frequency acoustic microscopy, multi-layer model, non-destructive testing, nuclear fuel rod, pellet/cladding interface, signal processing

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623 Education-based, Graphical User Interface Design for Analyzing Phase Winding Inter-Turn Faults in Permanent Magnet Synchronous Motors

Authors: Emir Alaca, Hasbi Apaydin, Rohullah Rahmatullah, Necibe Fusun Oyman Serteller

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In recent years, Permanent Magnet Synchronous Motors (PMSMs) have found extensive applications in various industrial sectors, including electric vehicles, wind turbines, and robotics, due to their high performance and low losses. Accurate mathematical modeling of PMSMs is crucial for advanced studies in electric machines. To enhance the effectiveness of graduate-level education, incorporating virtual or real experiments becomes essential to reinforce acquired knowledge. Virtual laboratories have gained popularity as cost-effective alternatives to physical testing, mitigating the risks associated with electrical machine experiments. This study presents a MATLAB-based Graphical User Interface (GUI) for PMSMs. The GUI offers a visual interface that allows users to observe variations in motor outputs corresponding to different input parameters. It enables users to explore healthy motor conditions and the effects of short-circuit faults in the one-phase winding. Additionally, the interface includes menus through which users can access equivalent circuits related to the motor and gain hands-on experience with the mathematical equations used in synchronous motor calculations. The primary objective of this paper is to enhance the learning experience of graduate and doctoral students by providing a GUI-based approach in laboratory studies. This interactive platform empowers students to examine and analyze motor outputs by manipulating input parameters, facilitating a deeper understanding of PMSM operation and control.

Keywords: magnet synchronous motor, mathematical modelling, education tools, winding inter-turn fault

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622 Investigation of Projected Organic Waste Impact on a Tropical Wetland in Singapore

Authors: Swee Yang Low, Dong Eon Kim, Canh Tien Trinh Nguyen, Yixiong Cai, Shie-Yui Liong

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Nee Soon swamp forest is one of the last vestiges of tropical wetland in Singapore. Understanding the hydrological regime of the swamp forest and implications for water quality is critical to guide stakeholders in implementing effective measures to preserve the wetland against anthropogenic impacts. In particular, although current field measurement data do not indicate a concern with organic pollution, reviewing the ways in which the wetland responds to elevated organic waste influx (and the corresponding impact on dissolved oxygen, DO) can help identify potential hotspots, and the impact on the outflow from the catchment which drains into downstream controlled watercourses. An integrated water quality model is therefore developed in this study to investigate spatial and temporal concentrations of DO levels and organic pollution (as quantified by biochemical oxygen demand, BOD) within the catchment’s river network under hypothetical, projected scenarios of spiked upstream inflow. The model was developed using MIKE HYDRO for modelling the study domain, as well as the MIKE ECO Lab numerical laboratory for characterising water quality processes. Model parameters are calibrated against time series of observed discharges at three measurement stations along the river network. Over a simulation period of April 2014 to December 2015, the calibrated model predicted that a continuous spiked inflow of 400 mg/l BOD will elevate downstream concentrations at the catchment outlet to an average of 12 mg/l, from an assumed nominal baseline BOD of 1 mg/l. Levels of DO were decreased from an initial 5 mg/l to 0.4 mg/l. Though a scenario of spiked organic influx at the swamp forest’s undeveloped upstream sub-catchments is currently unlikely to occur, the outcomes nevertheless will be beneficial for future planning studies in understanding how the water quality of the catchment will be impacted should urban redevelopment works be considered around the swamp forest.

Keywords: hydrology, modeling, water quality, wetland

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621 Chemometric Regression Analysis of Radical Scavenging Ability of Kombucha Fermented Kefir-Like Products

Authors: Strahinja Kovacevic, Milica Karadzic Banjac, Jasmina Vitas, Stefan Vukmanovic, Radomir Malbasa, Lidija Jevric, Sanja Podunavac-Kuzmanovic

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The present study deals with chemometric regression analysis of quality parameters and the radical scavenging ability of kombucha fermented kefir-like products obtained with winter savory (WS), peppermint (P), stinging nettle (SN) and wild thyme tea (WT) kombucha inoculums. Each analyzed sample was described by milk fat content (MF, %), total unsaturated fatty acids content (TUFA, %), monounsaturated fatty acids content (MUFA, %), polyunsaturated fatty acids content (PUFA, %), the ability of free radicals scavenging (RSA Dₚₚₕ, % and RSA.ₒₕ, %) and pH values measured after each hour from the start until the end of fermentation. The aim of the conducted regression analysis was to establish chemometric models which can predict the radical scavenging ability (RSA Dₚₚₕ, % and RSA.ₒₕ, %) of the samples by correlating it with the MF, TUFA, MUFA, PUFA and the pH value at the beginning, in the middle and at the end of fermentation process which lasted between 11 and 17 hours, until pH value of 4.5 was reached. The analysis was carried out applying univariate linear (ULR) and multiple linear regression (MLR) methods on the raw data and the data standardized by the min-max normalization method. The obtained models were characterized by very limited prediction power (poor cross-validation parameters) and weak statistical characteristics. Based on the conducted analysis it can be concluded that the resulting radical scavenging ability cannot be precisely predicted only on the basis of MF, TUFA, MUFA, PUFA content, and pH values, however, other quality parameters should be considered and included in the further modeling. This study is based upon work from project: Kombucha beverages production using alternative substrates from the territory of the Autonomous Province of Vojvodina, 142-451-2400/2019-03, supported by Provincial Secretariat for Higher Education and Scientific Research of AP Vojvodina.

Keywords: chemometrics, regression analysis, kombucha, quality control

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620 Spatial Analysis of the Impact of City Developments Degradation of Green Space in Urban Fringe Eastern City of Yogyakarta Year 2005-2010

Authors: Pebri Nurhayati, Rozanah Ahlam Fadiyah

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In the development of the city often use rural areas that can not be separated from the change in land use that lead to the degradation of urban green space in the city fringe. In the long run, the degradation of green open space this can impact on the decline of ecological, psychological and public health. Therefore, this research aims to (1) determine the relationship between the parameters of the degradation rate of urban development with green space, (2) develop a spatial model of the impact of urban development on the degradation of green open space with remote sensing techniques and Geographical Information Systems in an integrated manner. This research is a descriptive research with data collection techniques of observation and secondary data . In the data analysis, to interpret the direction of urban development and degradation of green open space is required in 2005-2010 ASTER image with NDVI. Of interpretation will generate two maps, namely maps and map development built land degradation green open space. Secondary data related to the rate of population growth, the level of accessibility, and the main activities of each city map is processed into a population growth rate, the level of accessibility maps, and map the main activities of the town. Each map is used as a parameter to map the degradation of green space and analyzed by non-parametric statistical analysis using Crosstab thus obtained value of C (coefficient contingency). C values were then compared with the Cmaximum to determine the relationship. From this research will be obtained in the form of modeling spatial map of the City Development Impact Degradation Green Space in Urban Fringe eastern city of Yogyakarta 2005-2010. In addition, this research also generate statistical analysis of the test results of each parameter to the degradation of green open space in the Urban Fringe eastern city of Yogyakarta 2005-2010.

Keywords: spatial analysis, urban development, degradation of green space, urban fringe

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619 Integrated Risk Assessment of Storm Surge and Climate Change for the Coastal Infrastructure

Authors: Sergey V. Vinogradov

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Coastal communities are presently facing increased vulnerabilities due to rising sea levels and shifts in global climate patterns, a trend expected to escalate in the long run. To address the needs of government entities, the public sector, and private enterprises, there is an urgent need to thoroughly investigate, assess, and manage the present and projected risks associated with coastal flooding, including storm surges, sea level rise, and nuisance flooding. In response to these challenges, a practical approach to evaluating storm surge inundation risks has been developed. This methodology offers an integrated assessment of potential flood risk in targeted coastal areas. The physical modeling framework involves simulating synthetic storms and utilizing hydrodynamic models that align with projected future climate and ocean conditions. Both publicly available and site-specific data form the basis for a risk assessment methodology designed to translate inundation model outputs into statistically significant projections of expected financial and operational consequences. This integrated approach produces measurable indicators of impacts stemming from floods, encompassing economic and other dimensions. By establishing connections between the frequency of modeled flood events and their consequences across a spectrum of potential future climate conditions, our methodology generates probabilistic risk assessments. These assessments not only account for future uncertainty but also yield comparable metrics, such as expected annual losses for each inundation event. These metrics furnish stakeholders with a dependable dataset to guide strategic planning and inform investments in mitigation. Importantly, the model's adaptability ensures its relevance across diverse coastal environments, even in instances where site-specific data for analysis may be limited.

Keywords: climate, coastal, surge, risk

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618 Consumer’s Behavioral Responses to Corporate Social Responsibility Marketing: Mediating Impact of Customer Trust, Emotions, Brand Image, and Brand Attitude

Authors: Yasir Ali Soomro

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Companies that demonstrate corporate social responsibilities (CSR) are more likely to withstand any downturn or crises because of the trust built with stakeholders. Many firms are utilizing CSR marketing to improve the interactions with their various stakeholders, mainly the consumers. Most previous research on CSR has focused on the impact of CSR on customer responses and behaviors toward a company. As online food ordering and grocery shopping remains inevitable. This study will investigate structural relationships among consumer positive emotions (CPE) and negative emotions (CNE), Corporate Reputation (CR), Customer Trust (CT), Brand Image (BI), and Brand attitude (BA) on behavioral outcomes such as Online purchase intention (OPI) and Word of mouth (WOM) in retail grocery and food restaurants setting. Hierarchy of Effects Model will be used as theoretical, conceptual framework. The model describes three stages of consumer behavior: (i) cognitive, (ii) affective, and (iii) conative. The study will apply a quantitative method to test the hypotheses; a self-developed questionnaire with non-probability sampling will be utilized to collect data from 500 consumers belonging to generation X, Y, and Z residing in KSA. The study will contribute by providing empirical evidence to support the link between CSR and customer affective and conative experiences in Saudi Arabia. The theoretical contribution of this study will be empirically tested comprehensive model where CPE, CNE, CR, CT, BI, and BA act as mediating variables between the perceived CSR & Online purchase intention (OPI) and Word of mouth (WOM). Further, the study will add more to how the emotional/ psychological process mediates in the CSR literature, especially in the Middle Eastern context. The proposed study will also explain the effect of perceived CSR marketing initiatives directly and indirectly on customer behavioral responses.

Keywords: corporate social responsibility, corporate reputation, consumer emotions, loyalty, online purchase intention, word-of-mouth, structural equation modeling

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617 Long-Term Modal Changes in International Traffic - Modelling Exercise

Authors: Tomasz Komornicki

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The primary aim of the presentation is to try to model border traffic and, at the same time to explain on which economic variables the intensity of border traffic depended in the long term. For this purpose, long series of traffic data on the Polish borders were used. Models were estimated for three variants of explanatory variables: a) for total arrivals and departures (total movement of Poles and foreigners), b) for arrivals and departures of Poles, and c) for arrivals and departures of foreigners. Each of the defined explanatory variables in the models appeared as the logarithm of the natural number of persons. Data from 1994-2017 were used for modeling (for internal Schengen borders for the years 1994-2007). Information on the number of people arriving in and leaving Poland was collected for a total of 303 border crossings. On the basis of the analyses carried out, it was found that one of the main factors determining border traffic is generally differences in the level of economic development (GDP) and the condition of the economy (level of unemployment) and the degree of border permeability. Also statistically significant for border traffic are differences in the prices of goods (fuels, tobacco, and alcohol products) and services (mainly basic ones, e.g., hairdressing services). Such a relationship exists mainly on the eastern border (border traffic determined largely by differences in the prices of goods) and on the border with Germany (in the first analysed period, border traffic was determined mainly by the prices of goods, later - after Poland's accession to the EU and the Schengen area - also by the prices of services). The models also confirmed differences in the set of factors shaping the volume and structure of border traffic on the Polish borders resulting from general geopolitical conditions, with the year 2007 being an important caesura, after which the classical population mobility factors became visible. The results obtained were additionally related to changes in traffic that occurred as a result of the CPOVID-19 pandemic and as a result of the Russian aggression against Ukraine.

Keywords: border, modal structure, transport, Ukraine

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616 Streamlining Cybersecurity Risk Assessment for Industrial Control and Automation Systems: Leveraging the National Institute of Standard and Technology’s Risk Management Framework (RMF) Using Model-Based System Engineering (MBSE)

Authors: Gampel Alexander, Mazzuchi Thomas, Sarkani Shahram

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The cybersecurity landscape is constantly evolving, and organizations must adapt to the changing threat environment to protect their assets. The implementation of the NIST Risk Management Framework (RMF) has become critical in ensuring the security and safety of industrial control and automation systems. However, cybersecurity professionals are facing challenges in implementing RMF, leading to systems operating without authorization and being non-compliant with regulations. The current approach to RMF implementation based on business practices is limited and insufficient, leaving organizations vulnerable to cyberattacks resulting in the loss of personal consumer data and critical infrastructure details. To address these challenges, this research proposes a Model-Based Systems Engineering (MBSE) approach to implementing cybersecurity controls and assessing risk through the RMF process. The study emphasizes the need to shift to a modeling approach, which can streamline the RMF process and eliminate bloated structures that make it difficult to receive an Authorization-To-Operate (ATO). The study focuses on the practical application of MBSE in industrial control and automation systems to improve the security and safety of operations. It is concluded that MBSE can be used to solve the implementation challenges of the NIST RMF process and improve the security of industrial control and automation systems. The research suggests that MBSE provides a more effective and efficient method for implementing cybersecurity controls and assessing risk through the RMF process. The future work for this research involves exploring the broader applicability of MBSE in different industries and domains. The study suggests that the MBSE approach can be applied to other domains beyond industrial control and automation systems.

Keywords: authorization-to-operate (ATO), industrial control systems (ICS), model-based system’s engineering (MBSE), risk management framework (RMF)

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615 Indian Premier League (IPL) Score Prediction: Comparative Analysis of Machine Learning Models

Authors: Rohini Hariharan, Yazhini R, Bhamidipati Naga Shrikarti

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In the realm of cricket, particularly within the context of the Indian Premier League (IPL), the ability to predict team scores accurately holds significant importance for both cricket enthusiasts and stakeholders alike. This paper presents a comprehensive study on IPL score prediction utilizing various machine learning algorithms, including Support Vector Machines (SVM), XGBoost, Multiple Regression, Linear Regression, K-nearest neighbors (KNN), and Random Forest. Through meticulous data preprocessing, feature engineering, and model selection, we aimed to develop a robust predictive framework capable of forecasting team scores with high precision. Our experimentation involved the analysis of historical IPL match data encompassing diverse match and player statistics. Leveraging this data, we employed state-of-the-art machine learning techniques to train and evaluate the performance of each model. Notably, Multiple Regression emerged as the top-performing algorithm, achieving an impressive accuracy of 77.19% and a precision of 54.05% (within a threshold of +/- 10 runs). This research contributes to the advancement of sports analytics by demonstrating the efficacy of machine learning in predicting IPL team scores. The findings underscore the potential of advanced predictive modeling techniques to provide valuable insights for cricket enthusiasts, team management, and betting agencies. Additionally, this study serves as a benchmark for future research endeavors aimed at enhancing the accuracy and interpretability of IPL score prediction models.

Keywords: indian premier league (IPL), cricket, score prediction, machine learning, support vector machines (SVM), xgboost, multiple regression, linear regression, k-nearest neighbors (KNN), random forest, sports analytics

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614 Study on Capability of the Octocopter Configurations in Finite Element Analysis Simulation Environment

Authors: Jeet Shende, Leonid Shpanin, Misko Abramiuk, Mattew Goodwin, Nicholas Pickett

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Energy harvesting on board the Unmanned Ariel Vehicle (UAV) is one of the most rapidly growing emerging technologies and consists of the collection of small amounts of energy, for different applications, from unconventional sources that are incidental to the operation of the parent system or device. Different energy harvesting techniques have already been investigated in the multirotor drones, where the energy collected comes from the systems surrounding ambient environment and typically involves the conversion of solar, kinetic, or thermal energies into electrical energy. The energy harvesting from the vibrated propeller using the piezoelectric components inside the propeller has also been proven to be feasible. However, the impact on the UAV flight performance using this technology has not been investigated. In this contribution the impact on the multirotor drone operation has been investigated at different flight control configurations which support the efficient performance of the propeller vibration energy harvesting. The industrially made MANTIS X8-PRO octocopter frame kit was used to explore the octocopter operation which was modelled using SolidWorks 3D CAD package for simulation studies. The octocopter flight control strategy is developed through integration of the SolidWorks 3D CAD software and MATLAB/Simulink simulation environment for evaluation of the octocopter behaviour under different simulated flight modes and octocopter geometries. Analysis of the two modelled octocopter geometries and their flight performance is presented via graphical representation of simulated parameters. The possibility of not using the landing gear in octocopter geometry is demonstrated. The conducted study evaluates the octocopter’s flight control technique and its impact on the energy harvesting mechanism developed on board the octocopter. Finite Element Analysis (FEA) simulation results of the modelled octocopter in operation are presented exploring the performance of the octocopter flight control and structural configurations. Applications of both octocopter structures and their flight control strategy are discussed.

Keywords: energy harvesting, flight control modelling, object modeling, unmanned aerial vehicle

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613 Numerical Modelling of Shear Zone and Its Implications on Slope Instability at Letšeng Diamond Open Pit Mine, Lesotho

Authors: M. Ntšolo, D. Kalumba, N. Lefu, G. Letlatsa

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Rock mass damage due to shear tectonic activity has been investigated largely in geoscience where fluid transport is of major interest. However, little has been studied on the effect of shear zones on rock mass behavior and its impact on stability of rock slopes. At Letšeng Diamonds open pit mine in Lesotho, the shear zone composed of sheared kimberlite material, calcite and altered basalt is forming part of the haul ramp into the main pit cut 3. The alarming rate at which the shear zone is deteriorating has triggered concerns about both local and global stability of pit the walls. This study presents the numerical modelling of the open pit slope affected by shear zone at Letšeng Diamond Mine (LDM). Analysis of the slope involved development of the slope model by using a two-dimensional finite element code RS2. Interfaces between shear zone and host rock were represented by special joint elements incorporated in the finite element code. The analysis of structural geological mapping data provided a good platform to understand the joint network. Major joints including shear zone were incorporated into the model for simulation. This approach proved successful by demonstrating that continuum modelling can be used to evaluate evolution of stresses, strain, plastic yielding and failure mechanisms that are consistent with field observations. Structural control due to geological shear zone structure proved to be important in its location, size and orientation. Furthermore, the model analyzed slope deformation and sliding possibility along shear zone interfaces. This type of approach can predict shear zone deformation and failure mechanism, hence mitigation strategies can be deployed for safety of human lives and property within mine pits.

Keywords: numerical modeling, open pit mine, shear zone, slope stability

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612 Suitable Models and Methods for the Steady-State Analysis of Multi-Energy Networks

Authors: Juan José Mesas, Luis Sainz

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The motivation for the development of this paper lies in the need for energy networks to reduce losses, improve performance, optimize their operation and try to benefit from the interconnection capacity with other networks enabled for other energy carriers. These interconnections generate interdependencies between some energy networks and others, which requires suitable models and methods for their analysis. Traditionally, the modeling and study of energy networks have been carried out independently for each energy carrier. Thus, there are well-established models and methods for the steady-state analysis of electrical networks, gas networks, and thermal networks separately. What is intended is to extend and combine them adequately to be able to face in an integrated way the steady-state analysis of networks with multiple energy carriers. Firstly, the added value of multi-energy networks, their operation, and the basic principles that characterize them are explained. In addition, two current aspects of great relevance are exposed: the storage technologies and the coupling elements used to interconnect one energy network with another. Secondly, the characteristic equations of the different energy networks necessary to carry out the steady-state analysis are detailed. The electrical network, the natural gas network, and the thermal network of heat and cold are considered in this paper. After the presentation of the equations, a particular case of the steady-state analysis of a specific multi-energy network is studied. This network is represented graphically, the interconnections between the different energy carriers are described, their technical data are exposed and the equations that have previously been presented theoretically are formulated and developed. Finally, the two iterative numerical resolution methods considered in this paper are presented, as well as the resolution procedure and the results obtained. The pros and cons of the application of both methods are explained. It is verified that the results obtained for the electrical network (voltages in modulus and angle), the natural gas network (pressures), and the thermal network (mass flows and temperatures) are correct since they comply with the distribution, operation, consumption and technical characteristics of the multi-energy network under study.

Keywords: coupling elements, energy carriers, multi-energy networks, steady-state analysis

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611 Reliability and Maintainability Optimization for Aircraft’s Repairable Components Based on Cost Modeling Approach

Authors: Adel A. Ghobbar

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The airline industry is continuously challenging how to safely increase the service life of the aircraft with limited maintenance budgets. Operators are looking for the most qualified maintenance providers of aircraft components, offering the finest customer service. Component owner and maintenance provider is offering an Abacus agreement (Aircraft Component Leasing) to increase the efficiency and productivity of the customer service. To increase the customer service, the current focus on No Fault Found (NFF) units must change into the focus on Early Failure (EF) units. Since the effect of EF units has a significant impact on customer satisfaction, this needs to increase the reliability of EF units at minimal cost, which leads to the goal of this paper. By identifying the reliability of early failure (EF) units with regards to No Fault Found (NFF) units, in particular, the root cause analysis with an integrated cost analysis of EF units with the use of a failure mode analysis tool and a cost model, there will be a set of EF maintenance improvements. The data used for the investigation of the EF units will be obtained from the Pentagon system, an Enterprise Resource Planning (ERP) system used by Fokker Services. The Pentagon system monitors components, which needs to be repaired from Fokker aircraft owners, Abacus exchange pool, and commercial customers. The data will be selected on several criteria’s: time span, failure rate, and cost driver. When the selected data has been acquired, the failure mode and root cause analysis of EF units are initiated. The failure analysis approach tool was implemented, resulting in the proposed failure solution of EF. This will lead to specific EF maintenance improvements, which can be set-up to decrease the EF units and, as a result of this, increasing the reliability. The investigated EFs, between the time period over ten years, showed to have a significant reliability impact of 32% on the total of 23339 unscheduled failures. Since the EFs encloses almost one-third of the entire population.

Keywords: supportability, no fault found, FMEA, early failure, availability, operational reliability, predictive model

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610 Application of Sentinel-2 Data to Evaluate the Role of Mangrove Conservation and Restoration on Aboveground Biomass

Authors: Raheleh Farzanmanesh, Christopher J. Weston

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Mangroves are forest ecosystems located in the inter-tidal regions of tropical and subtropical coastlines that provide many valuable economic and ecological benefits for millions of people, such as preventing coastal erosion, providing breeding, and feeding grounds, improving water quality, and supporting the well-being of local communities. In addition, mangroves capture and store high amounts of carbon in biomass and soils that play an important role in combating climate change. The decline in mangrove area has prompted government and private sector interest in mangrove conservation and restoration projects to achieve multiple Sustainable Development Goals, from reducing poverty to improving life on land. Mangrove aboveground biomass plays an essential role in the global carbon cycle, climate change mitigation and adaptation by reducing CO2 emissions. However, little information is available about the effectiveness of mangrove sustainable management on mangrove change area and aboveground biomass (AGB). Here, we proposed a method for mapping, modeling, and assessing mangrove area and AGB in two Global Environment Facility (GEF) blue forests projects based on Sentinel-2 Level 1C imagery during their conservation lifetime. The SVR regression model was used to estimate AGB in Tahiry Honko project in Madagascar and the Abu Dhabi Blue Carbon Demonstration Project (Abu Dhabi Emirates. The results showed that mangrove forests and AGB declined in the Tahiry Honko project, while in the Abu Dhabi project increased after the conservation initiative was established. The results provide important information on the impact of mangrove conservation activities and contribute to the development of remote sensing applications for mapping and assessing mangrove forests in blue carbon initiatives.

Keywords: blue carbon, mangrove forest, REDD+, aboveground biomass, Sentinel-2

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609 System Identification of Building Structures with Continuous Modeling

Authors: Ruichong Zhang, Fadi Sawaged, Lotfi Gargab

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This paper introduces a wave-based approach for system identification of high-rise building structures with a pair of seismic recordings, which can be used to evaluate structural integrity and detect damage in post-earthquake structural condition assessment. The fundamental of the approach is based on wave features of generalized impulse and frequency response functions (GIRF and GFRF), i.e., wave responses at one structural location to an impulsive motion at another reference location in time and frequency domains respectively. With a pair of seismic recordings at the two locations, GFRF is obtainable as Fourier spectral ratio of the two recordings, and GIRF is then found with the inverse Fourier transformation of GFRF. With an appropriate continuous model for the structure, a closed-form solution of GFRF, and subsequent GIRF, can also be found in terms of wave transmission and reflection coefficients, which are related to structural physical properties above the impulse location. Matching the two sets of GFRF and/or GIRF from recordings and the model helps identify structural parameters such as wave velocity or shear modulus. For illustration, this study examines ten-story Millikan Library in Pasadena, California with recordings of Yorba Linda earthquake of September 3, 2002. The building is modelled as piecewise continuous layers, with which GFRF is derived as function of such building parameters as impedance, cross-sectional area, and damping. GIRF can then be found in closed form for some special cases and numerically in general. Not only does this study reveal the influential factors of building parameters in wave features of GIRF and GRFR, it also shows some system-identification results, which are consistent with other vibration- and wave-based results. Finally, this paper discusses the effectiveness of the proposed model in system identification.

Keywords: wave-based approach, seismic responses of buildings, wave propagation in structures, construction

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608 DNA-Polycation Condensation by Coarse-Grained Molecular Dynamics

Authors: Titus A. Beu

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Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

Procedia PDF Downloads 93