Search results for: drought simulation

Authors: Dario Milani, Guido Morgenthal

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Fluid dynamic computation of wind caused forces on bluff bodies e.g light flexible civil structures or high incidence of ground approaching airplane wings, is one of the major criteria governing their design. For such structures a significant dynamic response may result, requiring the usage of small scale devices as guide-vanes in bridge design to control these effects. The focus of this paper is on the numerical simulation of the bluff body problem involving multiscale phenomena induced by small scale devices. One of the solution methods for the CFD simulation that is relatively successful in this class of applications is the Vortex Particle Method (VPM). The method is based on a grid free Lagrangian formulation of the Navier-Stokes equations, where the velocity field is modeled by particles representing local vorticity. These vortices are being convected due to the free stream velocity as well as diffused. This representation yields the main advantages of low numerical diffusion, compact discretization as the vorticity is strongly localized, implicitly accounting for the free-space boundary conditions typical for this class of FSI problems, and a natural representation of the vortex creation process inherent in bluff body flows. When the particle resolution reaches the Kolmogorov dissipation length, the method becomes a Direct Numerical Simulation (DNS). However, it is crucial to note that any solution method aims at balancing the computational cost against the accuracy achievable. In the classical VPM method, if the fluid domain is discretized by Np particles, the computational cost is O(Np2). For the coupled FSI problem of interest, for example large structures such as long-span bridges, the aerodynamic behavior may be influenced or even dominated by small structural details such as barriers, handrails or fairings. For such geometrically complex and dimensionally large structures, resolving the complete domain with the conventional VPM particle discretization might become prohibitively expensive to compute even for moderate numbers of particles. It is possible to reduce this cost either by reducing the number of particles or by controlling its local distribution. It is also possible to increase the accuracy of the solution without increasing substantially the global computational cost by computing a correction of the particle-particle interaction in some regions of interest. In this paper different strategies are presented in order to extend the conventional VPM method to reduce the computational cost whilst resolving the required details of the flow. The methods include temporal sub stepping to increase the accuracy of the particles convection in certain regions as well as dynamically re-discretizing the particle map to locally control the global and the local amount of particles. Finally, these methods will be applied on a test case and the improvements in the efficiency as well as the accuracy of the proposed extension to the method are presented. The important benefits in terms of accuracy and computational cost of the combination of these methods will be thus presented as long as their relevant applications.

Keywords: adaptation, fluid dynamic, remeshing, substepping, vortex particle method

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Authors: Donghun Jeong, Somyoung Shin, Yeoil Yun

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A large-scale traffic accident refers to an accident in which more than three people die or more than thirty people are dead or injured. In order to prevent a large-scale traffic accident from causing a big loss of lives or establish effective improvement measures, it is important to analyze accident situations in-depth and understand the effects of major accident variables on an accident. This study aims to analyze the contribution of individual accident variables to accident results, based on the accurate reconstruction of traffic accidents using PC-Crash’s Multi-Body, which is an accident reconstruction program, and simulation of each scenario. Multi-Body system of PC-Crash accident reconstruction program is used for multi-body accident reconstruction that shows motions in diverse directions that were not approached previously. MB System is to design and reproduce a form of body, which shows realistic motions, using several bodies. Targeting the 'freight truck cargo drop accident around the Changwon Tunnel' that happened in November 2017, this study conducted a simulation of the freight truck cargo drop accident and analyzed the contribution of individual accident majors. Then on the basis of the driving speed, cargo load, and stacking method, six scenarios were devised. The simulation analysis result displayed that the freight car was driven at a speed of 118km/h(speed limit: 70km/h) right before the accident, carried 196 oil containers with a weight of 7,880kg (maximum load: 4,600kg) and was not fully equipped with anchoring equipment that could prevent a drop of cargo. The vehicle speed, cargo load, and cargo anchoring equipment were major accident variables, and the accident contribution analysis results of individual variables are as follows. When the freight car only obeyed the speed limit, the scattering distance of oil containers decreased by 15%, and the number of dropped oil containers decreased by 39%. When the freight car only obeyed the cargo load, the scattering distance of oil containers decreased by 5%, and the number of dropped oil containers decreased by 34%. When the freight car obeyed both the speed limit and cargo load, the scattering distance of oil containers fell by 38%, and the number of dropped oil containers fell by 64%. The analysis result of each scenario revealed that the overspeed and excessive cargo load of the freight car contributed to the dispersion of accident damage; in the case of a truck, which did not allow a fall of cargo, there was a different type of accident when driven too fast and carrying excessive cargo load, and when the freight car obeyed the speed limit and cargo load, there was the lowest possibility of causing an accident.

Keywords: accident reconstruction, large-scale traffic accident, PC-Crash, MB system

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Authors: Mohammed A. Elhaj, Jamal S. Yassin

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Owing to the lack of synchronization between the solar energy availability and the heat demands in a specific application, the energy storing sub-system is necessary to maintain the continuity of thermal process. The present work is dealing with an active solar heating storing system in which an air solar collector is connected to storing unit where this energy is distributed and provided to the heated space in a controlled manner. The solar collector is a box type absorber where the air flows between a number of vanes attached between the collector absorber and the bottom plate. This design can improve the efficiency due to increasing the heat transfer area exposed to the flowing air, as well as the heat conduction through the metal vanes from the top absorbing surface. The storing unit is a packed bed type where the air is coming from the air collector and circulated through the bed in order to add/remove the energy through the charging / discharging processes, respectively. The major advantage of the packed bed storage is its high degree of thermal stratification. Numerical solution of the packed bed energy storage is considered through dividing the bed into a number of equal segments for the bed particles and solved the energy equation for each segment depending on the neighbor ones. The studied design and performance parameters in the developed simulation model including, particle size, void fraction, etc. The final results showed that the collector efficiency was fluctuated between 55%-61% in winter season (January) under the climatic conditions of Misurata in Libya. Maximum temperature of 52ºC is attained at the top of the bed while the lower one is 25ºC at the end of the charging process of hot air into the bed. This distribution can satisfy the required load for the most house heating in Libya.

Keywords: solar energy, thermal process, performance, collector, packed bed, numerical analysis, simulation

Procedia PDF Downloads 331

Authors: Lucas L. L. Fortes, Sandro T. M. Gonçalves

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In this work, it is analyzed the wideband performance with the mesh discretization impoverishment of the Conformal Finite Difference Time-Domain (C-FDTD) approaches developed by Raj Mittra, Supriyo Dey and Wenhua Yu for the Finite Difference Time-Domain (FDTD) method. These approaches are a simple and efficient way to optimize the scattering simulation of curved surfaces for Dielectric and Perfect Electric Conducting (PEC) structures in the FDTD method, since curved surfaces require dense meshes to reduce the error introduced due to the surface staircasing. Defined, on this work, as D-FDTD-Diel and D-FDTD-PEC, these approaches are well-known in the literature, but the improvement upon their application is not quantified broadly regarding wide frequency bands and poorly discretized meshes. Both approaches bring improvement of the accuracy of the simulation without requiring dense meshes, also making it possible to explore poorly discretized meshes which bring a reduction in simulation time and the computational expense while retaining a desired accuracy. However, their applications present limitations regarding the mesh impoverishment and the frequency range desired. Therefore, the goal of this work is to explore the approaches regarding both the wideband and mesh impoverishment performance to bring a wider insight over these aspects in FDTD applications. The D-FDTD-Diel approach consists in modifying the electric field update in the cells intersected by the dielectric surface, taking into account the amount of dielectric material within the mesh cells edges. By taking into account the intersections, the D-FDTD-Diel provides accuracy improvement at the cost of computational preprocessing, which is a fair trade-off, since the update modification is quite simple. Likewise, the D-FDTD-PEC approach consists in modifying the magnetic field update, taking into account the PEC curved surface intersections within the mesh cells and, considering a PEC structure in vacuum, the air portion that fills the intersected cells when updating the magnetic fields values. Also likewise to D-FDTD-Diel, the D-FDTD-PEC provides a better accuracy at the cost of computational preprocessing, although with a drawback of having to meet stability criterion requirements. The algorithms are formulated and applied to a PEC and a dielectric spherical scattering surface with meshes presenting different levels of discretization, with Polytetrafluoroethylene (PTFE) as the dielectric, being a very common material in coaxial cables and connectors for radiofrequency (RF) and wideband application. The accuracy of the algorithms is quantified, showing the approaches wideband performance drop along with the mesh impoverishment. The benefits in computational efficiency, simulation time and accuracy are also shown and discussed, according to the frequency range desired, showing that poorly discretized mesh FDTD simulations can be exploited more efficiently, retaining the desired accuracy. The results obtained provided a broader insight over the limitations in the application of the C-FDTD approaches in poorly discretized and wide frequency band simulations for Dielectric and PEC curved surfaces, which are not clearly defined or detailed in the literature and are, therefore, a novelty. These approaches are also expected to be applied in the modeling of curved RF components for wideband and high-speed communication devices in future works.

Keywords: accuracy, computational efficiency, finite difference time-domain, mesh impoverishment

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Authors: Sa’adu Mafara Abubakar, Muhammad Nuraddeen Danjuma, Adewole Tomiwa Adetunji, Richard Mundembe, Salisu Mohammed, Francis Bayo Lewu, Joseph I. Kiok

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Pearl millet is the most drought tolerant of all domesticated cereals, is cultivated extensively to feed millions of people who mainly live in hash agroclimatic zones. It serves as a major source of food for more than 40 million smallholder farmers living in the marginal agricultural lands of Northern Nigeria. Pearl millet grain is more nutritious than other cereals like maize, is also a principal source of energy, protein, vitamins, and minerals for millions of poorest people in the regions where it is cultivated. Pearl millet has recorded relatively little research attention compared with other crops and no sufficient work has analyzed its genetic diversity in north-western Nigeria. Therefore, this study was undertaken with the objectives to analyze the genetic diversity of pearl millet accessions using SSR marker and to analyze the extent of evolutionary relationship among pearl millet accessions at the molecular level. The result of the present study confirmed diversity among accessions of pearl millet in the study area. Simple Sequence Repeats (SSR) markers were used for genetic analysis and evolutionary relationship of the accessions of pearl millet. To analyze the level of genetic diversity, 8 polymorphic SSR markers were used to screen 69 accessions collected based on three maturity periods. SSR markers result reveal relationships among the accessions in terms of genetic similarities, evolutionary and ancestral origin, it also reveals a total of 53 alleles recorded with 8 microsatellites and an average of 6.875 per microsatellite, the range was from 3 to 9 alleles in PSMP2248 and PSMP2080 respectively. Moreover, both the factorial analysis and the dendrogram of phylogeny tree grouping patterns and cluster analysis were almost in agreement with each other that diversity is not clustering according to geographical patterns but, according to similarity, the result showed maximum similarity among clusters with few numbers of accessions. It has been recommended that other molecular markers should be tested in the same study area.

Keywords: pearl millet, genetic diversity, simple sequence repeat (SSR)

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Authors: Deyadeen Ali Alshibani

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In the literature, the multi-armed bandit problem as a statistical decision model of an agent trying to optimize his decisions while improving his information at the same time. There are several different algorithms models and their applications on this problem. In this paper, we evaluate the Regret-regression through comparing with Q-learning method. A simulation on determination of optimal treatment regime is presented in detail.

Keywords: optimal, bandit problem, optimization, dynamic programming

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Authors: Hadas Sopher, Davide Schaumann, Yehuda E. Kalay

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This paper addresses the shortcomings of architectural computation tools in representing human behavior in built environments, prior to construction and occupancy of those environments. Evaluating whether a design fits the needs of its future users is currently done solely post construction, or is based on the knowledge and intuition of the designer. This issue is of high importance when designing complex buildings such as hospitals, where the quality of treatment as well as patient and staff satisfaction are of major concern. Existing computational pre-occupancy human behavior evaluation methods are geared mainly to test ergonomic issues, such as wheelchair accessibility, emergency egress, etc. As such, they rely on Agent Based Modeling (ABM) techniques, which emphasize the individual user. Yet we know that most human activities are social, and involve a number of actors working together, which ABM methods cannot handle. Therefore, we present an event-based model that manages the interaction between multiple Actors, Spaces, and Activities, to describe dynamically how people use spaces. This approach requires expanding the computational representation of Actors beyond their physical description, to include psychological, social, cultural, and other parameters. The model presented in this paper includes cognitive abilities and rules that describe the response of actors to their physical and social surroundings, based on the actors’ internal status. The model has been applied in a simulation of hospital wards, and showed adaptability to a wide variety of situated behaviors and interactions.

Keywords: agent based modeling, architectural design evaluation, event modeling, human behavior simulation, spatial cognition

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Authors: Rabeb Triki, Hassene Djemel, Mounir Baccar

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Surface scraping is a passive heat transfer enhancement technique that is directly used in scraped surface heat exchanger (SSHE). The scraping action prevents the accumulation of the product on the inner wall, which intensifies the heat transfer and avoids the formation of dead zones. SSHEs are widely used in industry for several applications such as crystallization, sterilization, freezing, gelatinization, and many other continuous processes. They are designed to deal with products that are viscous, sticky or that contain particulate matter. This research work presents a three-dimensional numerical simulation of the coupled thermal and hydrodynamic behavior within a SSHE which includes Archimedes’ screw instead of scraper blades. The finite volume Fluent 15.0 was used to solve continuity, momentum and energy equations using multiple reference frame formulation. The process fluid investigated under this study is the pure glycerin. Different geometrical parameters were studied in the case of steady, non-isothermal, laminar flow. In particular, attention is focused on the effect of the conicity of the rotor and the pitch of Archimedes’ screw on temperature and velocity distribution and heat transfer rate. Numerical investigations show that the increase of the number of turns in the screw from five to seven turns leads to amelioration of heat transfer coefficient, and the increase of the conicity of the rotor from 0.1 to 0.15 leads to an increase in the rate of heat transfer. Further studies should investigate the effect of different operating parameters (axial and rotational Reynolds number) on the hydrodynamic and thermal behavior of the SSHE.

Keywords: ANSYS-Fluent, hydrodynamic behavior, scraped surface heat exchange, thermal behavior

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Authors: Mohammad Zamani, Ramin Mansouri

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Spillways are one of the most important hydraulic structures of dams that provide the stability of the dam and downstream areas at the time of flood. A circular vertical spillway with various inlet forms is very effective when there is not enough space for the other spillway. Hydraulic flow in a vertical circular spillway is divided into three groups: free, orifice, and under pressure (submerged). In this research, the hydraulic flow characteristics of a Circular Vertical Spillway are investigated with the CFD model. Two-dimensional unsteady RANS equations were solved numerically using Finite Volume Method. The PISO scheme was applied for the velocity-pressure coupling. The mostly used two-equation turbulence models, k-ε and k-ω, were chosen to model Reynolds shear stress term. The power law scheme was used for the discretization of momentum, k, ε, and ω equations. The VOF method (geometrically reconstruction algorithm) was adopted for interface simulation. In this study, three types of computational grids (coarse, intermediate, and fine) were used to discriminate the simulation environment. In order to simulate the flow, the k-ε (Standard, RNG, Realizable) and k-ω (standard and SST) models were used. Also, in order to find the best wall function, two types, standard wall, and non-equilibrium wall function, were investigated. The laminar model did not produce satisfactory flow depth and velocity along the Morning-Glory spillway. The results of the most commonly used two-equation turbulence models (k-ε and k-ω) were identical. Furthermore, the standard wall function produced better results compared to the non-equilibrium wall function. Thus, for other simulations, the standard k-ε with the standard wall function was preferred. The comparison criterion in this study is also the trajectory profile of jet water. The results show that the fine computational grid, the input speed condition for the flow input boundary, and the output pressure for the boundaries that are in contact with the air provide the best possible results. Also, the standard wall function is chosen for the effect of the wall function, and the turbulent model k-ε (Standard) has the most consistent results with experimental results. When the jet gets closer to the end of the basin, the computational results increase with the numerical results of their differences. The mesh with 10602 nodes, turbulent model k-ε standard and the standard wall function, provide the best results for modeling the flow in a vertical circular Spillway. There was a good agreement between numerical and experimental results in the upper and lower nappe profiles. In the study of water level over crest and discharge, in low water levels, the results of numerical modeling are good agreement with the experimental, but with the increasing water level, the difference between the numerical and experimental discharge is more. In the study of the flow coefficient, by decreasing in P/R ratio, the difference between the numerical and experimental result increases.

Keywords: circular vertical, spillway, numerical model, boundary conditions

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Authors: Can Huang, Xiaoliang Wang, Qingquan Liu

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Soil‒water coupling is an important process in landslide-generated impulse waves (LGIW) problems, accompanied by large deformation of soil, strong interface coupling and three-dimensional effect. A meshless particle method, smooth particle hydrodynamics (SPH) has great advantages in dealing with complex interface and multiphase coupling problems. This study presents an improved soil‒water coupled model to simulate LGIW problems based on an open source code DualSPHysics (v4.0). Aiming to solve the low efficiency problem in modeling real large-scale LGIW problems, graphics processing unit (GPU) acceleration technology is implemented into this code. An experimental example, subaerial landslide-generated water waves, is simulated to demonstrate the accuracy of this model. Then, the Huangtian LGIW, a real large-scale LGIW problem is modeled to reproduce the entire disaster chain, including landslide dynamics, fluid‒solid interaction, and surge wave generation. The convergence analysis shows that a particle distance of 5.0 m can provide a converged landslide deposit and surge wave for this example. Numerical simulation results are in good agreement with the limited field survey data. The application example of the Huangtian LGIW provides a typical reference for large-scale LGIW assessments, which can provide reliable information on landslide dynamics, interface coupling behavior, and surge wave characteristics.

Keywords: soil‒water coupling, landslide-generated impulse wave, large-scale, SPH

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Authors: Yael Rieder, Yael Gilboa, S. O. Adva, Efrat Halevi, Ronnie Tepper

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Background: Operation of ultrasound equipment is a core skill for many clinical specialties. As part of the training program at -Simultech- a simulation center for Ob\Gyn at the Meir Medical Center, Israel, teaching how to operate ultrasound equipment requires dealing with misunderstandings of spatial and 3D orientation, failure of the operator to hold a transducer correctly, and limited ability to evaluate the data on the screen. We have developed a platform intended to endow physicians and sonographers with clinical and operational skills of obstetric ultrasound. Simultech's simulations are focused on medical knowledge, risk management, technology operations and physician-patient communication. The simulations encompass extreme work conditions. Setup: Between eight and ten of the eight hundred and fifty physicians and sonographers of the Clalit health services from seven hospitals and eight community centers across Israel, participate in individual Ob/Gyn training sessions each week. These include Ob/Gyn specialists, experts, interns, and sonographers. Innovative teaching and training methodologies: The six-hour training program includes: (1) An educational computer program that challenges trainees to deal with medical questions based upon ultrasound pictures and films. (2) Sophisticated hands-on simulators that challenge the trainees to practice correct grip of the transducer, elucidate pathology, and practice daily tasks such as biometric measurements and analysis of sonographic data. (3) Participation in a video-taped simulation which focuses on physician-patient communications. In the simulation, the physician is required to diagnose the clinical condition of a hired actress based on the data she provides and by evaluating the assigned ultrasound films accordingly. Giving ‘bad news’ to the patient may put the physician in a stressful situation that must be properly managed. (4) Feedback at the end of each phase is provided by a designated trainer, not a physician, who is specially qualified by Ob\Gyn senior specialists. (5) A group exercise in which the trainer presents a medico-legal case in order to encourage the participants to use their own experience and knowledge to conduct a productive ‘brainstorming’ session. Medical cases are presented and analyzed by the participants together with the trainer's feedback. Findings: (1) The training methods and content that Simultech provides allows trainees to review their medical and communications skills. (2) Simultech training sessions expose physicians to both basic and new, up-to-date cases, refreshing and expanding the trainee's knowledge. (3) Practicing on advanced simulators enables trainees to understand the sonographic space and to implement the basic principles of ultrasound. (4) Communications simulations were found to be beneficial for trainees who were unaware of their interpersonal skills. The trainer feedback, supported by the recorded simulation, allows the trainee to draw conclusions about his performance. Conclusion: Simultech was found to contribute to physicians at all levels of clinical expertise who deal with ultrasound. A break in daily routine together with attendance at a neutral educational center can vastly improve performance and outlook.

Keywords: medical training, simulations, ultrasound, Simultech

Procedia PDF Downloads 280

Authors: Emanuele Bonamente, Andrea Aquino

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This study presents an innovative design for geothermal heat pumps with the goal of maximizing the system efficiency (COP - Coefficient of Performance), reducing the soil use (e.g. length/depth of geothermal boreholes) and initial investment costs. Based on experimental data obtained from a two-year monitoring of a working prototype implemented for a commercial building in the city of Perugia, Italy, an upgrade of the system is proposed and the performance is evaluated via CFD simulations. The prototype was designed to include a thermal heat storage (i.e. water), positioned between the boreholes and the heat pump, acting as a flywheel. Results from the monitoring campaign show that the system is still capable of providing the required heating and cooling energy with a reduced geothermal installation (approx. 30% of the standard length). In this paper, an optimization of the system is proposed, re-designing the heat storage to include phase change materials (PCMs). Two stacks of PCMs, characterized by melting temperatures equal to those needed to maximize the system COP for heating and cooling, are disposed within the storage. During the working cycle, the latent heat of the PCMs is used to heat (cool) the water used by the heat pump while the boreholes independently cool (heat) the storage. The new storage is approximately 10 times smaller and can be easily placed close to the heat pump in the technical room. First, a validation of the CFD simulation of the storage is performed against experimental data. The simulation is then used to test possible alternatives of the original design and it is finally exploited to evaluate the PCM-storage performance for two different configurations (i.e. single- and double-loop systems).

Keywords: geothermal heat pump, phase change materials (PCM), energy storage, renewable energies

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Authors: Sayed M. Soleimani, Nader H. Ghareeb, Nourhan H. Shaker, Muhammad B. Siddiqui

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Honeycomb sandwich panels have been widely used as protective structural elements against blast loading. The main advantages of these panels include their light weight due to the presence of voids, as well as their energy absorption capability. Terrorist activities have imposed new challenges to structural engineers to design protective measures for vital structures. Since blast loading is not usually considered in the load combinations during the design process of a structure, researchers around the world have been motivated to study the behavior of potential elements capable of resisting sudden loads imposed by the detonation of explosive materials. One of the best candidates for this objective is the honeycomb sandwich panel. Studying the effects of explosive materials on the panels requires costly and time-consuming experiments. Moreover, these type of experiments need permission from defense organizations which can become a hurdle. As a result, modeling and simulation using an appropriate tool can be considered as a good alternative. In this research work, the finite element package ABAQUS® is used to study the behavior of hexagonal and squared honeycomb steel sandwich panels under the explosive effects of different amounts of trinitrotoluene (TNT). The results of finite element modeling of a specific honeycomb configuration are initially validated by comparing them with the experimental results from literature. Afterwards, several configurations including different geometrical properties of the honeycomb wall are investigated and the results are compared with the original model. Finally, the effectiveness of the core shape and wall thickness are discussed, and conclusions are made.

Keywords: Abaqus, blast loading, finite element modeling, steel honeycomb sandwich panel

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Authors: Stanislav Babaev, Vladimir Cuk, Sjef Cobben, Jan Desmet

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The procedures for performing harmonic studies for medium-voltage distribution feeders have become relatively mature topics since the early 1980s. The efforts of various electric power engineers and researchers were mainly focused on handling large harmonic non-linear loads connected scarcely at several buses of medium-voltage feeders. In order to assess the impact of these loads on the voltage quality of the distribution system, specific modeling and simulation strategies were proposed. These methodologies could deliver a reasonable estimation accuracy given the requirements of least computational efforts and reduced complexity. To uphold these requirements, certain analysis assumptions have been made, which became de facto standards for establishing guidelines for harmonic analysis. Among others, typical assumptions include balanced conditions of the study and the negligible impact of impedance frequency characteristics of various power system components. In latter, skin and proximity effects are usually omitted, and resistance and reactance values are modeled based on the theoretical equations. Further, the simplifications of the modelling routine have led to the commonly accepted practice of neglecting phase angle diversity effects. This is mainly associated with developed load models, which only in a handful of cases are representing the complete harmonic behavior of a certain device as well as accounting on the harmonic interaction between grid harmonic voltages and harmonic currents. While these modelling practices were proven to be reasonably effective for medium-voltage levels, similar approaches have been adopted for low-voltage distribution systems. Given modern conditions and massive increase in usage of residential electronic devices, recent and ongoing boom of electric vehicles, and large-scale installing of distributed solar power, the harmonics in current low-voltage grids are characterized by high degree of variability and demonstrate sufficient diversity leading to a certain level of cancellation effects. It is obvious, that new modelling algorithms overcoming previously made assumptions have to be accepted. In this work, a simulation approach aimed to deal with some of the typical assumptions is proposed. A practical low-voltage feeder is modeled in PowerFactory. In order to demonstrate the importance of diversity effect and harmonic interaction, previously developed measurement-based models of photovoltaic inverter and battery charger are used as loads. The Python-based script aiming to supply varying voltage background distortion profile and the associated current harmonic response of loads is used as the core of unbalanced simulation. Furthermore, the impact of uncertainty of feeder frequency-impedance characteristics on total harmonic distortion levels is shown along with scenarios involving linear resistive loads, which further alter the impedance of the system. The comparative analysis demonstrates sufficient differences with cases when all the assumptions are in place, and results indicate that new modelling and simulation procedures need to be adopted for low-voltage distribution systems with high penetration of non-linear loads and renewable generation.

Keywords: electric power system, harmonic distortion, power quality, public low-voltage network, harmonic modelling

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Authors: Sea Hoon Lim

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A superfluid is a fluid of bosons that flows without resistance. In order to be a superfluid, a substance’s particles must behave like bosons, yet remain mobile enough to be considered a superfluid. Bosons are low-temperature particles that can be in all energy states at the same time. If bosons were to be cooled down, then the particles will all try to be on the lowest energy state, which is called the Bose Einstein condensation. The temperature when bosons start to matter is when the temperature has reached its critical temperature. For example, when Helium reaches its critical temperature of 2.17K, the liquid density drops and becomes a superfluid with zero viscosity. However, most materials will solidify -and thus not remain fluids- at temperatures well above the temperature at which they would otherwise become a superfluid. Only a few substances currently known to man are capable of at once remaining a fluid and manifesting boson statistics. The most well-known of these is helium and its isotopes. Because hydrogen is lighter than helium, and thus expected to manifest Bose statistics at higher temperatures than helium, one might expect hydrogen to also be a superfluid. As of today, however, no one has yet been able to produce a bulk, hydrogen superfluid. The reason why hydrogen did not form a superfluid in the past is its intermolecular interactions. As a result, hydrogen molecules are much more likely to crystallize than their helium counterparts. The key to creating a hydrogen superfluid is therefore finding a way to reduce the effect of the interactions among hydrogen molecules, postponing the solidification to lower temperature. In this work, we attempt via computer simulation to produce bulk superfluid hydrogen through binary mixing. Binary mixture is a technique of mixing two pure substances in order to avoid crystallization and enhance super fluidity. Our mixture here is KALJ H2. We then sample the partition function using this Path Integral Monte Carlo (PIMC), which is well-suited for the equilibrium properties of low-temperature bosons and captures not only the statistics but also the dynamics of Hydrogen. Via this sampling, we will then produce a time evolution of the substance and see if it exhibits superfluid properties.

Keywords: superfluidity, hydrogen, binary mixture, physics

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Authors: Fariborz Shekari, Abdollah Javanmard, Amin Abbasi

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A pot experiment conducted to evaluate the response of two red bean cultivars, Sayad and Derakhshan, to water deficit stress during post-flowering growth stage and recovery potential of plants after stress. Treatments were included regular irrigation or control, water deficit during flowering stage, water deficit during pod formation and water deficit during pod filling period. Results showed that plant height had positive effects on yield of cultivars so that, the tall cultivar, ‘Sayad’, had higher yields. Stress application during flowering stage showed the highest negative impact on plant height and subsequently yield. The longest and the higher number of pods as well as the greatest number of seeds in pods were recorded in control treatment in ‘Sayad’. Stress application during pod formation resulted in the minimum amount of all studied traits in both cultivars. Stress encountered during seed filling period had the least effect on number and length of pods and seed/pod. However, 100 seeds weight significantly decreased. The highest amount for 100 seeds weight was record in control plants in ‘Derakhshan’. Under all treatments, ‘Sayad’ had higher biologic and seed yield compared to ‘Derakhshan’. The least amount of yield was recorded during stress application in pod formation and flowering period for ‘Sayad’ and ‘Derakhshan’ respectively. Harvest index of ‘Sayad’ was more affect by stress application. Data related to photosynthetic rate showed that during stress application, ‘Derakhshan’ owned rapid decline in photosynthesis. Beyond stress alleviation and onset of irrigation, recovery potential of ‘Sayad’ was higher than ‘Derakhshan’ and this cultivar was able to rapidly restore the photosynthesis rate of stress faced plants near control ones. In total, stress had lower impacts on photosynthetic rate of ‘Sayad’ cultivar.

Keywords: common bean, water stress, yield, yield components, photosynthetic rate

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Authors: Supakij Saisopon

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The process of economic development incurs spatial transformation. This spatial alternation also causes environmental impacts, leading to higher pollution. In the case of Thailand, there is still a lack of price-endogenous quantitative analysis incorporating relationships among economic growth, land-use change, and environmental impact. Therefore, this paper aimed at developing the Computable General Equilibrium (CGE) model with the capability of stimulating such mutual effects. The developed CGE model has also incorporated the nested constant elasticity of transformation (CET) structure that describes the spatial redistribution mechanism between agricultural land and urban area. The simulation results showed that the 1% decrease in the availability of agricultural land lowers the value-added of agricultural by 0.036%. Similarly, the 1% reduction of availability of urban areas can decrease the value-added of manufacturing and service sectors by 0.05% and 0.047%, respectively. Moreover, the outcomes indicate that the increasing farming and urban areas induce higher volumes of solid waste, wastewater, and air pollution. Specifically, the 1% increase in the urban area can increase pollution as follows: (1) the solid waste increase by 0.049%, (2) water pollution ̶ indicated by biochemical oxygen demand (BOD) value ̶ increase by 0.051% and (3) air pollution ̶ indicated by the volumes of CO₂, N₂O, NOₓ, CH₄, and SO₂ ̶ increase within the range of 0.045%–0.051%. With the simulation for exploring the sustainable development path, a 1% increase in agricultural land use efficiency leads to the shrinking demand for agricultural land. But this is not happening in urban, a 1% scale increase in urban utilization results in still increasing demand for land. Therefore, advanced clean production technology is necessary to align the increasing land-use efficiency with the lowered pollution density.

Keywords: CGE model, CET structure, environmental impact, land use

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Authors: Marco Picco, Mahmood Alam

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Improving the energy performance of existing buildings can be challenging, particularly when facades cannot be modified, and the only available option is internal insulation. In such cases, the choice of the most suitable material becomes increasingly complex, as in addition to thermal transmittance and capital cost, the designer needs to account for the impact of the intervention on the internal spaces, and in particular the loss of usable space due to the additional layers of materials installed. This paper explores this issue by analysing a case study of an average office building needing to go through a refurbishment in order to reach the limits imposed by current regulations to achieve energy efficiency in buildings. The building is simulated through dynamic performance simulation under three different climate conditions in order to evaluate its energy needs. The use of Vacuum Insulated Panels as an option for energy refurbishment is compared to traditional insulation materials (XPS, Mineral Wool). For each scenario, energy consumptions are calculated and, in combination with their expected capital costs, used to perform a financial feasibility analysis. A holistic approach is proposed, taking into account the impact of the intervention on internal space by quantifying the value of the lost usable space and used in the financial feasibility analysis. The proposed approach highlights how taking into account different drivers will lead to the choice of different insulation materials, showing how accounting for the economic value of space can make VIPs an attractive solution for energy retrofitting under various climate conditions.

Keywords: vacuum insulated panels, building performance simulation, payback period, building energy retrofit

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Authors: J. Hajri, H. Hrizi, N. Sboui, H. Baudrand

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This paper presents a study of SIW circuits (Substrate Integrated Waveguide) with a rigorous and fast original approach based on Iterative process (WCIP). The theoretical suggested study is validated by the simulation of two different examples of SIW circuits. The obtained results are in good agreement with those of measurement and with software HFSS.

Keywords: convergence study, HFSS, modal decomposition, SIW circuits, WCIP method

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Authors: Daniel Osieko Okach, Joseph Otieno Ondier, Gerhard Rambold, John Tenhunen, Bernd Huwe, Dennis Otieno

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Increased human activities such as grazing, logging, and agriculture alongside unpredictable rainfall patterns have been detrimental to the ecosystem service delivery, therefore compromising its productivity potential. This study aimed at simulating the impact of drought (50%) and enhanced rainfall (150%) on the future herbaceous CO2 uptake, biomass production and soil C:N dynamics in a humid savanna ecosystem influenced by livestock grazing. Rainfall pattern was predicted using manipulation experiments set up to reduce (50%) and increase (150%) ambient (100%) rainfall amounts in grazed and non-grazed plots. The impact of manipulated rainfall regime on herbaceous CO2 fluxes, biomass production and soil C:N dynamics was measured against volumetric soil water content (VWC) logged every 30 minutes using the 5TE (Decagon Devices Inc., Washington, USA) soil moisture sensors installed (at 20 cm soil depth) in every plots. Herbaceous biomass was estimated using destructive method augmented by standardized photographic imaging. CO2 fluxes were measured using the ecosystem chamber method and the gas analysed using LI-820 gas analyzer (USA). C:N ratio was calculated from the soil carbon and Nitrogen contents (analyzed using EA2400CHNS/O and EA2410 N elemental analyzers respectively) of different plots under study. The patterning of VWC was directly influenced by the rainfall amount with lower VWC observed in the grazed compared to the non-grazed plots. Rainfall variability, grazing and their interaction significantly affected changes in VWC (p < 0.05) and subsequently total biomass and CO2 fluxes. VWC had a strong influence on CO2 fluxes under 50% rainfall reduction in the grazed (r2 = 0.91; p < 0.05) and ambient rainfall in the ungrazed (r2 = 0.77; p < 0.05). The dependence of biomass on VWC across plots was enhanced under grazed (r2 = 0.78 - 0.87; p < 0.05) condition as compared to ungrazed (r2 = 0.44 - 0.85; p < 0.05). The C:N ratio was however not correlated to VWC across plots. This study provides insight on how the predicted trends in humid savanna will respond to changes influenced by rainfall variability and livestock grazing and consequently the sustainable management of such ecosystems.

Keywords: CO2 fluxes, rainfall manipulation, soil properties, sustainability

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Authors: Jérémy Philippe, Lucien Baldas, Batoul Attar, Jean-Charles Mare

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The proposed communication deals with the research and development of a rotary direct-drive servo valve for aerospace applications. A key challenge of the project is to downsize the electromagnetic torque motor by reducing the torque required to drive the rotary spool. It is intended to optimize the spool and the sleeve geometries by combining a Computational Fluid Dynamics (CFD) approach with commercial optimization software. The present communication addresses an important phase of the project, which consists firstly of gaining confidence in the simulation results. It is well known that the force needed to pilot a sliding spool valve comes from several physical effects: hydraulic forces, friction and inertia/mass of the moving assembly. Among them, the flow force is usually a major contributor to the steady-state (or Root Mean Square) driving torque. In recent decades, CFD has gradually become a standard simulation tool for studying fluid-structure interactions. However, in the particular case of high-pressure valve design, the authors have experienced that the calculated overall hydraulic force depends on the parameterization and options used to build and run the CFD model. To solve this issue, the authors have selected the standard case of the linear spool valve, which is addressed in detail in numerous scientific references (analytical models, experiments, CFD simulations). The first CFD simulations run by the authors have shown that the evolution of the equivalent discharge coefficient vs. Reynolds number at the metering orifice corresponds well to the values that can be predicted by the classical analytical models. Oppositely, the simulated flow force was found to be quite different from the value calculated analytically. This drove the authors to investigate minutely the influence of the studied domain and the setting of the CFD simulation. It was firstly shown that the flow recirculates in the inlet and outlet channels if their length is not sufficient regarding their hydraulic diameter. The dead volume on the uncontrolled orifice side also plays a significant role. These examples highlight the influence of the geometry of the fluid domain considered. The second action was to investigate the influence of the type of mesh, the turbulence models and near-wall approaches, and the numerical solver and discretization scheme order. Two approaches were used to determine the overall hydraulic force acting on the moving spool. First, the force was deduced from the momentum balance on a control domain delimited by the valve inlet and outlet and the spool walls. Second, the overall hydraulic force was calculated from the integral of pressure and shear forces acting at the boundaries of the fluid domain. This underlined the significant contribution of the viscous forces acting on the spool between the inlet and outlet orifices, which are generally not considered in the literature. This also emphasized the influence of the choices made for the implementation of CFD calculation and results analysis. With the step-by-step process adopted to increase confidence in the CFD simulations, the authors propose a set of best practices and recommendations for the efficient use of CFD to design high-pressure spool valves.

Keywords: computational fluid dynamics, hydraulic forces, servovalve, rotary servovalve

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Authors: Ayub Khan, Net Ram Garg, Geeta Jain

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In this paper, backstepping method is proposed to synchronize two fractional-order systems. The simulation results show that this method can effectively synchronize two chaotic systems.

Keywords: backstepping method, fractional order, synchronization, chaotic system

Procedia PDF Downloads 458

Authors: Shidvash Vakilipour, Scott Ormiston, Masoud Mohammadi, Rouzbeh Riazi, Kimia Amiri, Sahar Barati

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Two-phase and multi-phase flows are common flow types in fluid mechanics engineering. Among the basic and applied problems of these flow types, two-phase parallel flow is the one that two immiscible fluids flow in the vicinity of each other. In this type of flow, fluid properties (e.g. density, viscosity, and temperature) are different at the two sides of the interface of the two fluids. The most challenging part of the numerical simulation of two-phase flow is to determine the location of interface accurately. In the present work, a coupled interface tracking algorithm is developed based on Arbitrary Lagrangian-Eulerian (ALE) approach using a cell-centered, pressure-based, coupled solver. To validate this algorithm, an analytical solution for fully developed two-phase flow in presence of gravity is derived, and then, the results of the numerical simulation of this flow are compared with analytical solution at various flow conditions. The results of the simulations show good accuracy of the algorithm despite using a nearly coarse and uniform grid. Temporal variations of interface profile toward the steady-state solution show that a greater difference between fluids properties (especially dynamic viscosity) will result in larger traveling waves. Gravity effect studies also show that favorable gravity will result in a reduction of heavier fluid thickness and adverse gravity leads to increasing it with respect to the zero gravity condition. However, the magnitude of variation in favorable gravity is much more than adverse gravity.

Keywords: coupled solver, gravitational force, interface tracking, Reynolds number to Froude number, two-phase flow

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Authors: Mamdouh Milad Adly Morkos

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Despite having the greatest rates of mortality and morbidity in the world, low- and middle-income (LMIC) nations trail high-income nations in terms of the number of clinical trials, the number of qualified researchers, and the amount of research information specific to their people. Health inequities and the use of precision medicine may be hampered by a lack of local genomic data, clinical pharmacology and pharmacometrics competence, and training opportunities. These issues can be solved by carrying out health care infrastructure development, which includes data gathering and well-designed clinical pharmacology training in LMICs. It will be advantageous if there is international cooperation focused at enhancing education and infrastructure and promoting locally motivated clinical trials and research. This paper outlines various instances where clinical pharmacology knowledge could be put to use, including pharmacogenomic opportunities that could lead to better clinical guideline recommendations. Examples of how clinical pharmacology training can be successfully implemented in LMICs are also provided, including clinical pharmacology and pharmacometrics training programmes in Africa and a Tanzanian researcher's personal experience while on a training sabbatical in the United States. These training initiatives will profit from advocacy for clinical pharmacologists' employment prospects and career development pathways, which are gradually becoming acknowledged and established in LMICs. The advancement of training and research infrastructure to increase clinical pharmacologists' knowledge in LMICs would be extremely beneficial because they have a significant role to play in global health

Keywords: electromagnetic solar system, nano-material, nano pharmacology, pharmacovigilance, quantum theoryclinical simulation, education, pharmacology, simulation, virtual learning low- and middle-income, clinical pharmacology, pharmacometrics, career development pathways

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Authors: Dawit Abay Tesfamariam

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Ethiopia’s Climate- Resilient Green Economy strategy focuses mainly on generating and utilization of Renewable Energy (RE). The data collected in 2016 by Ethiopian Electric Power (EEP) indicates that the intermittent RE sources on the grid from solar and wind energy were only 8 % of the total energy produced. On the other hand, the EEP electricity generation plan in 2030 indicates that 36 % of the energy generation share will be covered by solar and wind sources. Thus, a case study was initiated to model and compute the balance and consumption of electricity in three different scenarios: 2016, 2025, and 2030 using the Energy PLAN Model (EPM). Initially, the model was validated using the 2016 annual power-generated data to conduct the EPM analysis for two predictive scenarios. The EPM simulation analysis using EPM for 2016 showed that there was no significant excess power generated. Hence, the model’s results are in line with the actual 2016 output. Thus, the EPM was applied to analyze the role of energy storage in RE in Ethiopian grid systems. The results of the EPM simulation analysis showed there will be excess production of 402 /7963 MW average and maximum, respectively, in 2025. The excess power was dominant in all months except in the three rainy months of the year (June, July, and August). Consequently, based on the validated outcomes of EPM indicates, there is a good reason to think about other alternatives for the utilization of excess energy and storage of RE. Thus, from the scenarios and model results obtained, it is realistic to infer that; if the excess power is utilized with a storage mechanism that can stabilize the grid system; as a result, the extra RE generated can be exported to support the economy. Therefore, researchers must continue to upgrade the current and upcoming energy storage system to synchronize with RE potentials that can be generated from RE.

Keywords: renewable energy, storage, wind, energyplan

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Authors: Rajat Jain, Himanshu Pandey, Somesh Mehta, Pravin P. Patil

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Formula SAE cars are the student designed and fabricated formula prototype cars, designed according to SAE INTERNATIONAL design rules which compete in the various national and international events. This paper shows a FEM based comparative study of free vibration analysis of different mode shapes of a formula prototype car chassis frame. Tubing sections of different diameters as per the design rules are designed in such a manner that the desired strength can be achieved. Natural frequency of first five mode was determined using finite element analysis method. SOLIDWORKS is used for designing the frame structure and SOLIDWORKS SIMULATION and ANSYS WORKBENCH 16.2 are used for the modal analysis. Mode shape results of ANSYS and SOLIDWORKS were compared. Fixed –fixed boundary conditions are used for fixing the A-arm wishbones. The simulation results were compared for the validation of the study. First five modes were compared and results were found within the permissible limits. The AISI4130 (CROMOLY- chromium molybdenum steel) material is used and the chassis frame is discretized with fine quality QUAD mesh followed by Fixed-fixed boundary conditions. The natural frequency of the chassis frame is 53.92-125.5 Hz as per the results of ANSYS which is found within the permissible limits. The study is concluded with the light weight and compact chassis frame without compensation with strength. This design allows to fabricate an extremely safe driver ergonomics, compact, dynamically stable, simple and light weight tubular chassis frame with higher strength.

Keywords: FEM, modal analysis, formula SAE cars, chassis frame, Ansys

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Authors: Robert Pellerin, Michel Gamache, Remi Trudeau, Nathalie Perrier

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The context of large engineering projects is particularly favorable to the appearance of engineering changes and contractual modifications. These elements are potential causes for claims. In this paper, we investigate one of the critical components of the claim management process: the calculation of the impacts of changes in terms of losses of productivity due to the need to accelerate some project activities. When project changes are initiated, delays can arise. Indeed, project activities are often executed in fast-tracking in an attempt to respect the completion date. But the acceleration of project execution and the resulting rework can entail important costs as well as induce productivity losses. In the past, numerous methods have been proposed to quantify the duration of delays, the gains achieved by project acceleration, and the loss of productivity. The calculation related to those changes can be divided into two categories: direct cost and indirect cost. The direct cost is easily quantifiable as opposed to indirect costs which are rarely taken into account during the calculation of the cost of an engineering change or contract modification despite several research projects have been made on this subject. However, proposed models have not been accepted by companies yet, nor they have been accepted in court. Those models require extensive data and are often seen as too specific to be used for all projects. These techniques are also ignoring the resource constraints and the interdependencies between the causes of delays and the delays themselves. To resolve this issue, this research proposes a simulation model that mimics how major engineering changes or contract modifications are handled in large construction projects. The model replicates the use of overtime in a reactive scheduling mode in order to simulate the loss of productivity present when a project change occurs. Multiple tests were conducted to compare the results of the proposed simulation model with statistical analysis conducted by other researchers. Different scenarios were also conducted in order to determine the impact the number of activities, the time of occurrence of the change, the availability of resources, and the type of project changes on productivity loss. Our results demonstrate that the number of activities in the project is a critical variable influencing the productivity of a project. When changes occur, the presence of a large number of activities leads to a much lower productivity loss than a small number of activities. The speed of reducing productivity for 30-job projects is about 25 percent faster than the reduction speed for 120-job projects. The moment of occurrence of a change also shows a significant impact on productivity. Indeed, the sooner the change occurs, the lower the productivity of the labor force. The availability of resources also impacts the productivity of a project when a change is implemented. There is a higher loss of productivity when the amount of resources is restricted.

Keywords: engineering changes, indirect costs overtime, productivity, scheduling, simulation

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Authors: Bharat Sapkota

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Nepal is the one of the victim country of climate change. Decreasing snow line, sometimes higher and sometime non-rain fall are common phenomena in hill area. Natural flood disaster and drought is also common every year in certain place of the country. So this paper analyze the effect of climate and natural water sources for sustainability of water sanitation and hygiene of Tanahun district. It is one of the Rural Water Supply and Sanitation Project Western Nepal Phase-II (RWSSP-WN Phase-II) project district out of 14 project districts of western and mid-western Nepal. RWSSP-WN II is a bilateral development cooperation of governments of Nepal and Finland. Big investment is still going on in water sanitation and hygiene sector but sustainability is still a challenge throughout the country. So RWSSP-WN has started the strengthen of the capacity of local Governments to deliver services in water supply, sanitation and hygiene and its sustainability through the implementation of cross cutting approach of climate change and disaster risk reduction. The study shows that the average yield in 685 natural point sources were around 0.045 l/s in 2014 but it was twice as high in 2004 i.e. 0.09 l/s. The maximum measured yield in 2014 was 1.87 l/s, whereas, the maximum yield was 3 l/s in 2004. Likewise, spring source mean and maximum yield measured in 2014 were 0.16 l/s and 3.33 l/s respectively, whereas, mean and maximum yields in 2004 were 0.204 l/s and 3 l/s respectively. Small streams average yield measured in 2014 was 0.32 l/s with the maximum of around 4.99 l/s. In 2004, mean and maximum yields of streams were 0.485 l/s and 5 l/s respectively. The overall climate between years 2002 to 2013 and measured yield data between 2004 and 2014 shows climate as one of the causes of water source decline. The temperature is rising with pace of 0.041°C per year and rainfall is decreased by 16.8 mm/year. The Khosla’s empirical formula shows decrease of 1.7 cm/year in runoff. At present sustainability of water, sanitation and hygiene is more challenge due to sources decreasing in the district. Sanitation and hygiene total behavior change and watershed conservation as well as design and implementation of recharge pound construction are the way forward of sustainability of water, sanitation and hygiene.

Keywords: water sanitation, hygiene, sustainability, climate change

Procedia PDF Downloads 337

Authors: Ala Abobakr Abdulhafidh Al-Dubai

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Bone loss has risen due to fractures, surgeries, and traumatic injuries. Scientists and engineers have worked over the years to find solutions to heal and accelerate bone regeneration. The bone grafting technique has been utilized, which projects significant improvement in the bone regeneration area. An extensive study is essential on the relation between the mechanical properties of bone scaffolds and the pore size of the scaffolds, as well as the relation between the mechanical properties of bone scaffolds with the development of bioactive coating on the scaffolds. In reducing the cost and time, a mechanical simulation analysis is beneficial to simulate both relations. Therefore, this study highlights the simulated mechanical analyses on three-dimensional (3D) polylactic acid (PLA) scaffolds at two different pore sizes (P: 400 and 600 μm) and two different internals distances of (D: 600 and 900 μm), with and without the presence of hydroxyapatite (HA) coating. The 3D scaffold models were designed using SOLIDWORKS software. The respective material properties were assigned with the fixation of boundary conditions on the meshed 3D models. Two different loads were applied on the PLA scaffolds, including side loads of 200 N and vertical loads of 2 kN. While only vertical loads of 2 kN were applied on the HA coated PLA scaffolds. The PLA scaffold P600D900, which has the largest pore size and maximum internal distance, generated the minimum stress under the applied vertical load. However, that same scaffold became weaker under the applied side load due to the high construction gap between the pores. The development of HA coating on top of the PLA scaffolds induced greater stress generation compared to the non-coated scaffolds which is tailorable for bone implantation. This study concludes that the pore size and the construction of HA coating on bone scaffolds affect the mechanical strength of the bone scaffolds.

Keywords: hydroxyapatite coating, bone scaffold, mechanical simulation, three-dimensional (3D), polylactic acid (PLA).

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Authors: Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita RajkhowaI, Ashwani Sharma, Subrata Sinha, Said Belaaouad

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Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging targets of antiretroviral therapy used in the treatment of AIDS-infected people. The performance of protease inhibitors (PIs) is limited by the development of protease mutations that can promote resistance to the treatment. The current study was carried out using statistics and bioinformatics tools. A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. These compounds were designed by software; their descriptors were computed using various tools, such as Gaussian, Chem3D, ChemSketch and MarvinSketch. Computational methods generated the best model based on its statistical parameters. The model’s applicability domain (AD) was elaborated. Furthermore, one compound has been proposed as efficient against HIV-1 protease with comparable biological activity to the existing ones; this drug candidate was evaluated using ADMET properties and Lipinski’s rule. Molecular Docking performed on Wild Type and Mutant Type HIV-1 proteases allowed the investigation of the interaction types displayed between the proteases and the ligands, Darunavir (DRV) and the new drug (ND). Molecular dynamics simulation was also used in order to investigate the complexes’ stability, allowing a comparative study of the performance of both ligands (DRV & ND). Our study suggested that the new molecule showed comparable results to that of Darunavir and may be used for further experimental studies. Our study may also be used as a pipeline to search and design new potential inhibitors of HIV-1 proteases.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation.

Procedia PDF Downloads 40