Search results for: simulation constraint

Authors: Xuhui Lin, Qiuchen Lu, Yi An, Tao Yang

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As global climate change intensifies, extreme weather events such as floods increasingly threaten urban infrastructure, making the vulnerability of urban road networks a pressing issue. Existing static repair strategies fail to adapt to the rapid changes in road network conditions during flood events, leading to inefficient resource allocation and suboptimal recovery. The main research gap lies in the lack of repair strategies that consider both the dynamic characteristics of networks and the progression of flood propagation. This paper proposes a topology-based dynamic repair strategy that adjusts repair priorities based on real-time changes in flood propagation and traffic demand. Specifically, a novel method is developed to assess and enhance the resilience of urban road networks during flood events. The method combines road network topological analysis, flood propagation modelling, and traffic flow simulation, introducing a local importance metric to dynamically evaluate the significance of road segments across different spatial and temporal scales. Using London's road network and rainfall data as a case study, the effectiveness of this dynamic strategy is compared to traditional and Transport for London (TFL) strategies. The most significant highlight of the research is that the dynamic strategy substantially reduced the number of stranded vehicles across different traffic demand periods, improving efficiency by up to 35.2%. The advantage of this method lies in its ability to adapt in real-time to changes in network conditions, enabling more precise resource allocation and more efficient repair processes. This dynamic strategy offers significant value to urban planners, traffic management departments, and emergency response teams, helping them better respond to extreme weather events like floods, enhance overall urban resilience, and reduce economic losses and social impacts.

Keywords: Urban resilience, road networks, flood response, dynamic repair strategy, topological analysis

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Authors: Edgar Gasafi, Robert Pardemann, Linus Perander

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For the production of lithium carbonate or hydroxide out of lithium bearing ores, a thermal activation (calcination/decrepitation) is required for the phase transition in the mineral to enable an acid respectively soda leaching in the downstream hydrometallurgical section. In this paper, traditional processing in Lithium industry is reviewed, and opportunities to reduce energy consumption and improve product quality and recovery rate will be discussed. The conventional process approach is still based on rotary kiln calcination, a technology in use since the early days of lithium ore processing, albeit not significantly further developed since. A new technology, at least for the Lithium industry, is fluidized bed calcination. Decrepitation of lithium ore was investigated at Outotec’s Frankfurt Research Centre. Focusing on fluidized bed technology, a study of major process parameters (temperature and residence time) was performed at laboratory and larger bench scale aiming for optimal product quality for subsequent processing. The technical feasibility was confirmed for optimal process conditions on pilot scale (400 kg/h feed input) providing the basis for industrial process design. Based on experimental results, a comprehensive Aspen Plus flow sheet simulation was developed to quantify mass and energy flow for the rotary kiln and fluidized bed system. Results show a significant reduction in energy consumption and improved process performance in terms of temperature profile, product quality and plant footprint. The major conclusion is that a substantial reduction of energy consumption can be achieved in processing Lithium bearing ores by using fluidized bed based systems. At the same time and different from rotary kiln process, an accurate temperature and residence time control is ensured in fluidized-bed systems leading to a homogenous temperature profile in the reactor which prevents overheating and sintering of the solids and results in uniform product quality.

Keywords: calcination, decrepitation, fluidized bed, lithium, spodumene

Procedia PDF Downloads 230

Authors: Jonghyuk Yoon, Jongil Yoon, Seong-Gyo Chung

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In many kinds of industries which usually need a large amount of power, an axial piston pump has been widely used as a main power source of a hydraulic system. The axial piston pump is a type of positive displacement pump that has several pistons in a circular array within a cylinder block. As the cylinder block and pistons start to rotate, since the exposed ends of the pistons are constrained to follow the surface of the swashed plate, the pistons are driven to reciprocate axially and then a hydraulic power is produced. In the present study, a numerical simulation which has three dimensional full model of the axial piston pump was carried out using a commercial CFD code (Ansys CFX 14.5). In order to take into consideration motion of compression and extension by the reciprocating pistons, the moving boundary conditions were applied as a function of the rotation angle to that region. In addition, this pump using hydraulic oil as working fluid is intentionally designed as a small amount of oil leaks out in order to lubricate moving parts. Since leakage could directly affect the pump efficiency, evaluation of effect of oil-leakage is very important. In order to predict the effect of the oil leakage on the pump efficiency, we considered the leakage between piston-shoe and swash-plate by modeling cylindrical shaped-feature at the end of the cylinder. In order to validate the numerical method used in this study, the numerical results of the flow rate at the discharge port are compared with the experimental data, and good agreement between them was shown. Using the validated numerical method, the effect of the discharge pressure was also investigated. The result of the present study can be useful information of small axial piston pump used in many different manufacturing industries. Acknowledgement: This research was financially supported by the “Next-generation construction machinery component specialization complex development program” through the Ministry of Trade, Industry and Energy (MOTIE) and Korea Institute for Advancement of Technology (KIAT).

Keywords: axial piston pump, CFD, discharge pressure, hydraulic system, moving boundary condition, oil leaks

Procedia PDF Downloads 247

Authors: Kanupreiya, Rajani Sharma

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Construction of a single underground structure is itself a challenging task, and it becomes more critical in tectonically active young mountains such as the Himalayas which are highly anisotropic. The Himalayan geology mostly comprises of incompetent and sheared rock mass in addition to fold/faults, rock burst, and water ingress. Underground tunnels form the most essential and important structure in run-of-river hydroelectric projects. Punatsangchhu I hydroelectric project (PHEP-I), Bhutan (1200 MW) is a run-of-river scheme which has four parallel underground desilting chambers. The Punatsangchhu River carries a large quantity of silt load during monsoon season. Desilting chambers were provided to remove the silt particles of size greater than and equal to 0.2 mm with 90% efficiency, thereby minimizing the rate of damage to turbines. These chambers are 330 m long, 18 m wide at the center and 23.87 m high, with a 5.87 m hopper portion. The geology of desilting chambers was known from an exploratory drift which exposed low dipping foliation joint and six joint sets. The RMR and Q value in this reach varied from 40 to 60 and 1 to 6 respectively. This paper describes different rock engineering principles undertaken for safe excavation and rock support of the moderately jointed, blocky and thinly foliated biotite gneiss. For the design of rock support system of desilting chambers, empirical and numerical analysis was adopted. Finite element analysis was carried out for cavern design and finalization of pillar width using Phase2. Phase2 is a powerful tool for simulation of stage-wise excavation with simultaneous provision of support system. As the geology of the region had 7 sets of joints, in addition to FEM based approach, safety factors for potentially unstable wedges were checked using UnWedge. The final support recommendations were based on continuous face mapping, numerical modelling, empirical calculations, and practical experiences.

Keywords: dam siltation, Himalayan geology, hydropower, rock support, numerical modelling

Procedia PDF Downloads 92

Authors: F. Mohammadsadeghi

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Relevance of research: Axial compressors are used in both aircraft engine construction and ground-based gas turbine engines. The compressor is considered to be one of the main gas turbine engine units, which define absolute and relative indicators of engine in general. Failure of compressor often leads to drastic consequences. Therefore, safe (stable) operation must be maintained when using axial compressor. Currently, we can observe a tendency of increase of power unit, productivity, circumferential velocity and compression ratio of axial compressors in gas turbine engines of aircraft and ground-based application whereas metal consumption of their structure tends to fall. This causes the increase of dynamic loads as well as danger of damage of high load compressor or engine structure elements in general due to transient processes. In operating practices of aeronautical engineering and ground units with gas turbine drive the operational stability failure of gas turbine engines is one of relatively often failure causes what can lead to emergency situations. Surge occurrence is considered to be an absolute buckling failure. This is one of the most dangerous and often occurring types of instability. However detailed were the researches of this phenomenon the development of measures for surge before-the-fact prevention is still relevant. This is why the research of transient processes for axial compressors is necessary in order to provide efficient, stable and secure operation. The paper addresses the problem of automatic control system improvement by integrating the anti-surge algorithms for axial compressor of aircraft gas turbine engine. Paper considers dynamic exhaustion of gas dynamic stability of compressor stage, results of numerical simulation of airflow flowing through the airfoil at design and stalling modes, experimental researches to form the criteria that identify the compressor state at pre-surge mode detection. Authors formulated basic ways for developing surge preventing systems, i.e. forming the algorithms that allow detecting the surge origination and the systems that implement the proposed algorithms.

Keywords: axial compressor, rotation stall, Surg, unstable operation of gas turbine engine

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Authors: Y. Zheng, M. Busi, A. F. Pedersen, M. A. Beltran, C. Gundlach

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X-ray phase contrast imaging has shown to yield a better contrast compared to conventional attenuation X-ray imaging, especially for soft tissues in the medical imaging energy range. This can potentially lead to better diagnosis for patients. However, phase contrast imaging has mainly been performed using highly brilliant Synchrotron radiation, as it requires high coherence X-rays. Many research teams have demonstrated that it is also feasible using a laboratory source, bringing it one step closer to clinical use. Nevertheless, the requirement of fine gratings and high precision stepping motors when using a laboratory source prevents it from being widely used. Recently, a random phase object has been proposed as an analyzer. This method requires a much less robust experimental setup. However, previous studies were done using a particular X-ray source (liquid-metal jet micro-focus source) or high precision motors for stepping. We have been working on a much simpler setup with just small modification of a commercial bench-top micro-CT (computed tomography) scanner, by introducing a piece of sandpaper as the phase analyzer in front of the X-ray source. However, it needs a suitable algorithm for speckle tracking and 3D reconstructions. The precision and sensitivity of speckle tracking algorithm determine the resolution of the system, while the 3D reconstruction algorithm will affect the minimum number of projections required, thus limiting the temporal resolution. As phase contrast imaging methods usually require much longer exposure time than traditional absorption based X-ray imaging technologies, a dynamic phase contrast micro-CT with a high temporal resolution is particularly challenging. Different reconstruction methods, including neural network based techniques, will be evaluated in this project to increase the temporal resolution of the phase contrast micro-CT. A Monte Carlo ray tracing simulation (McXtrace) was used to generate a large dataset to train the neural network, in order to address the issue that neural networks require large amount of training data to get high-quality reconstructions.

Keywords: micro-ct, neural networks, reconstruction, speckle-based x-ray phase contrast

Procedia PDF Downloads 257

Authors: Uttam Kumar Ghorai, Madhupriya Samanta, Subhajit Saha, Swati Das, Nilesh Mazumder, Kalyan Kumar Chattopadhyay

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Organic semiconductors have gained potential interest in the last few decades for their significant contributions in the various fields such as solar cell, non-volatile memory devices, field effect transistors and light emitting diodes etc. The most important advantages of using organic materials are mechanically flexible, light weight and low temperature depositing techniques. Recently with the advancement of nanoscience and technology, one dimensional organic and inorganic nanostructures such as nanowires, nanorods, nanotubes have gained tremendous interests due to their very high aspect ratio and large surface area for electron transport etc. Among them, self-assembled organic nanostructures like Copper, Zinc Phthalocyanine have shown good transport property and thermal stability due to their π conjugated bonds and π-π stacking respectively. Field emission properties of inorganic and carbon based nanostructures are reported in literatures mostly. But there are few reports in case of cold cathode emission characteristics of organic semiconductor nanostructures. In this work, the authors report the field emission characteristics of chemically and physically synthesized Copper Phthalocyanine (CuPc) nanostructures such as nanowires, nanotubes and nanotips. The as prepared samples were characterized by X-Ray diffraction (XRD), Ultra Violet Visible Spectrometer (UV-Vis), Fourier Transform Infra-red Spectroscopy (FTIR), and Field Emission Scanning Electron Microscope (FESEM) and Transmission Electron Microscope (TEM). The field emission characteristics were measured in our home designed field emission set up. The registered turn-on field and local field enhancement factor are found to be less than 5 V/μm and greater than 1000 respectively. The field emission behaviour is also stable for 200 minute. The experimental results are further verified by theoretically using by a finite displacement method as implemented in ANSYS Maxwell simulation package. The obtained results strongly indicate CuPc nanostructures to be the potential candidate as an electron emitter for field emission based display device applications.

Keywords: organic semiconductor, phthalocyanine, nanowires, nanotubes, field emission

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Authors: Shreyas Srinivas Rangan, Jurgis Porins

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The internet traffic has increased exponentially due to the high demand for data rates by the users, and the constantly increasing metro networks and access networks are focused on improving the maximum transmit distance of the long-reach optical networks. One of the common methods to improve the maximum transmit distance of the long-reach optical networks at the component level is to use broadband optical amplifiers. The Erbium Doped Fiber Amplifier (EDFA) provides high amplification with low noise figure but due to the characteristics of EDFA, its operation is limited to C-band and L-band. In contrast, the Raman amplifier exhibits a wide amplification spectrum, and negative noise figure values can be achieved. To obtain such results, high powered pumping sources are required. Operating Raman amplifiers with such high-powered optical sources may cause fire hazards and it may damage the optical system. In this paper, we implement a hybrid optical amplifier configuration. EDFA and Raman amplifiers are used in this hybrid setup to combine the advantages of both EDFA and Raman amplifiers to improve the reach of the system. Using this setup, we analyze the maximum transmit distance of the network by obtaining a correlation diagram between the length of the single-mode fiber (SMF) and the Bit Error Rate (BER). This hybrid amplifier configuration is implemented in a Wavelength Division Multiplexing (WDM) system with a BER of 10⁻⁹ by using NRZ modulation format, and the gain uniformity noise ratio (signal-to-noise ratio (SNR)), the efficiency of the pumping source, and the optical signal gain efficiency of the amplifier are studied experimentally in a mathematical modelling environment. Numerical simulations were implemented in RSoft OptSim simulation software based on the nonlinear Schrödinger equation using the Split-Step method, the Fourier transform, and the Monte Carlo method for estimating BER.

Keywords: Raman amplifier, erbium doped fibre amplifier, bit error rate, hybrid optical amplifiers

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Authors: Janneth Gonzalez, Andres Pinzon Velasco, Maria Angarita, Nicolas Mendoza

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Astrocytes play an important role in various processes in the brain, including pathological conditions such as neurodegenerative diseases. Recent studies have shown that the increase in saturated fatty acids such as palmitic acid (PA) triggers pro-inflammatory pathways in the brain. The use of synthetic neurosteroids such as tibolone has demonstrated neuro-protective mechanisms. However, there are few studies on the neuro-protective mechanisms of tibolone, especially at the systemic (omic) level. In this study, we performed the integration of multi-omic data (transcriptome and proteome) into a human astrocyte genomic scale metabolic model to study the astrocytic response during palmitate treatment. We evaluated metabolic fluxes in three scenarios (healthy, induced inflammation by PA, and tibolone treatment under PA inflammation). We also use control theory to identify those reactions that control the astrocytic system. Our results suggest that PA generates a modulation of central and secondary metabolism, showing a change in energy source use through inhibition of folate cycle and fatty acid β-oxidation and upregulation of ketone bodies formation.We found 25 metabolic switches under PA-mediated cellular regulation, 9 of which were critical only in the inflammatory scenario but not in the protective tibolone one. Within these reactions, inhibitory, total, and directional coupling profiles were key findings, playing a fundamental role in the (de)regulation in metabolic pathways that increase neurotoxicity and represent potential treatment targets. Finally, this study framework facilitates the understanding of metabolic regulation strategies, andit can be used for in silico exploring the mechanisms of astrocytic cell regulation, directing a more complex future experimental work in neurodegenerative diseases.

Keywords: astrocytes, data integration, palmitic acid, computational model, multi-omics, control theory

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Authors: Yuri Boiko, Iluju Kiringa, Tet Yeap

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Current drainage attack suggested previously is further studied in regular settings of closed-loop controlled Brushless DC (BLDC) motor with Kalman filter in the feedback loop. Modeling and simulation experiments are conducted in a Matlab environment, implementing the closed-loop control model of BLDC motor operation in position sensorless mode under Kalman filter drive. The current increase in the motor windings is caused by the controller (p-controller in our case) affected by false data injection of substitution of the angular velocity estimates with distorted values. Operation of multiplication to distortion coefficient, values of which are taken from the distortion function synchronized in its periodicity with the rotor’s position change. A saw function with a triangular tooth shape is studied herewith for the purpose of carrying out the bias injection with current drainage consequences. The specific focus here is on how the asymmetry of the tooth in the saw function affects the flow of current drainage. The purpose is two-fold: (i) to produce and collect the signature of an asymmetric saw in the attack for further pattern recognition process, and (ii) to determine conditions of improving stealthiness of such attack via regulating asymmetry in saw function used. It is found that modification of the symmetry in the saw tooth affects the periodicity of current drainage modulation. Specifically, the modulation frequency of the drained current for a fully asymmetric tooth shape coincides with the saw function modulation frequency itself. Increasing the symmetry parameter for the triangle tooth shape leads to an increase in the modulation frequency for the drained current. Moreover, such frequency reaches the switching frequency of the motor windings for fully symmetric triangular shapes, thus becoming undetectable and improving the stealthiness of the attack. Therefore, the collected signatures of the attack can serve for attack parameter identification via the pattern recognition route.

Keywords: bias injection attack, Kalman filter, BLDC motor, control system, closed loop, P-controller, PID-controller, current drainage, saw-function, asymmetry

Procedia PDF Downloads 80

Authors: Tobias Schramm, Günther Prokop

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The average age of passenger cars is rising steadily around the world. Older vehicles are more sensitive to the degradation of chassis components. A higher age and a higher mileage of passenger cars correlate with an increased failure rate of vehicle shock absorbers. The most common degradation mechanism of vehicle shock absorbers is the loss of oil and gas. It is not yet fully understood how the loss of oil and gas in twin-tube shock absorbers affects the lateral dynamics of passenger cars. The aim of this work is to estimate the effect of degraded twin-tube shock absorbers of passenger cars on their safety-critical lateral dynamics. A characteristic curve-based five-mass full vehicle model and a semi-physical phenomenological shock absorber model were set up, parameterized and validated. The shock absorber model is able to reproduce the damping characteristics of vehicle twin-tube shock absorbers with oil and gas loss for various excitations. The full vehicle model was used to simulate stationary cornering and steering wheel angle step maneuvers on road classes A to D. The simulations were carried out in a realistic parameter space in order to demonstrate the influence of various vehicle characteristics on the effect of degraded shock absorbers. As a result, it was shown that degraded shock absorbers have a negative effect on the understeer gradient of vehicles. For stationary lateral dynamics, degraded shock absorbers for high road excitations reduce the maximum lateral accelerations. Degraded rear axle shock absorbers can change the understeer gradient of a vehicle in the direction of oversteer. Degraded shock absorbers also lead to increased rolling angles. Furthermore, degraded shock absorbers have a major impact on driving stability during steering wheel angle steps. Degraded rear axle shock absorbers, in particular, can lead to unstable handling. Especially the tire stiffness, the unsprung mass and the stabilizer stiffness influence the effect of degraded shock absorbers on the lateral dynamics of passenger cars.

Keywords: driving dynamics, numerical simulation, road safety, shock absorber degradation, stationary and nonstationary lateral dynamics.

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Authors: Youtao Gao, Bingyu Jin, Tanran Zhao, Bo Xu

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The history of satellite navigation can be dated back to the 1960s. From the U.S. Transit system and the Russian Tsikada system to the modern Global Positioning System (GPS) and the Globalnaya Navigatsionnaya Sputnikovaya Sistema (GLONASS), performance of satellite navigation has been greatly improved. Nowadays, the navigation accuracy and coverage of these existing systems have already fully fulfilled the requirement of near-Earth users, but these systems are still beyond the reach of deep space targets. Due to the renewed interest in space exploration, a novel high-precision satellite navigation system is becoming even more important. The increasing demand for such a deep space navigation system has contributed to the emergence of a variety of new constellation architectures, such as the Lunar Global Positioning System. Apart from a Walker constellation which is similar to the one adopted by GPS on Earth, a novel constellation architecture which consists of libration point satellites in the Earth-Moon system is also available to construct the lunar navigation system, which can be called accordingly, the libration point satellite navigation system. The concept of using Earth-Moon libration point satellites for lunar navigation was first proposed by Farquhar and then followed by many other researchers. Moreover, due to the special characteristics of Libration point orbits, an autonomous orbit determination technique, which is called ‘Liaison navigation’, can be adopted by the libration point satellites. Using only scalar satellite-to-satellite tracking data, both the orbits of the user and libration point satellites can be determined autonomously. In this way, the extensive Earth-based tracking measurement can be eliminated, and an autonomous satellite navigation system can be developed for future space exploration missions. The method of state estimate is an unnegligible factor which impacts on the orbit determination accuracy besides type of orbit, initial state accuracy and measurement accuracy. We apply the extended Kalman filter(EKF) and the unscented Kalman filter(UKF) to determinate the orbits of Lagrangian navigation satellites. The autonomous orbit determination errors are compared. The simulation results illustrate that UKF can improve the accuracy and z-axis convergence to some extent.

Keywords: extended Kalman filter, autonomous orbit determination, unscented Kalman filter, navigation constellation

Procedia PDF Downloads 284

Authors: Chunyue Liu, Hongxing Jiang

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Traditional water depth survey of wetland habitats used by waterbirds needs intensive labor, time and money. The optical remote sensing image relies on passive multispectral scanner data has been widely employed to study estimate water depth. This paper presents an innovative method for developing the water depth model based on the characteristics of visible and thermal infrared spectra of Landsat ETM+ image, combing with 441 field water depth data at Etoupao shallow wetland. The wetland is located at Momoge National Nature Reserve of Northeast China, where the largest stopover habitat along the eastern flyway of globally, critically-endangered Siberian Cranes are. The cranes mainly feed on the tubers of emergent aquatic plants such as Scirpus planiculmis and S. nipponicus. The effective water control is a critical step for maintaining the production of tubers and food availability for this crane. The model employing multi-band approach can effectively simulate water depth for this shallow wetland. The model parameters of NDVI and GREEN indicated the vegetation growth and coverage affecting the reflectance from water column change are uneven. Combining with the field-observed water level at the same date of image acquisition, the digital elevation model (DEM) for the underwater terrain was generated. The wetland area and water volume of different water levels were then calculated from the DEM using the function of Area and Volume Statistics under the 3D Analyst of ArcGIS 10.0. The findings provide good references to effectively monitor changes in water level and water demand, develop practical plan for water level regulation and water management, and to create best foraging habitats for the cranes. The methods here can be adopted for the bottom topography simulation and water management in waterbirds’ habitats, especially in the shallow wetlands.

Keywords: remote sensing, water depth reversion, shallow wetland habitat management, siberian crane

Procedia PDF Downloads 252

Authors: Reshan Perera, Sarith Munasinghe, Himali Lakshika, Yasith Perera, Hasitha Walakadawattage, Udayanga Hemapala

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This research presents a reconfigurable architecture for residential microgrid systems utilizing Z-Source Inverter (ZSI) to optimize solar photovoltaic (SPV) system utilization and enhance grid resilience. The proposed system addresses challenges associated with high solar power penetration through various modes, including current control, voltage-frequency control, and reactive power control. It ensures uninterrupted power supply during grid faults, providing flexibility and reliability for grid-connected SPV customers. Challenges and opportunities in reactive power control for microgrids are explored, with simulation results and case studies validating proposed strategies. From a control and power perspective, the ZSI-based inverter enhances safety, reduces failures, and improves power quality compared to traditional inverters. Operating seamlessly in grid-connected and islanded modes guarantees continuous power supply during grid disturbances. Moreover, the research addresses power quality issues in long distribution feeders during off-peak and night-peak hours or fault conditions. Using the Distributed Static Synchronous Compensator (DSTATCOM) for voltage stability, the control objective is nighttime voltage regulation at the Point of Common Coupling (PCC). In this mode, disconnection of PV panels, batteries, and the battery controller allows the ZSI to operate in voltage-regulating mode, with critical loads remaining connected. The study introduces a structured controller for Reactive Power Controlling mode, contributing to a comprehensive and adaptable solution for residential microgrid systems. Mathematical modeling and simulations confirm successful maximum power extraction, controlled voltage, and smooth voltage-frequency regulation.

Keywords: reconfigurable architecture, solar photovoltaic, microgrids, z-source inverter, STATCOM, power quality, battery storage system

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Authors: Esmaeil Abbaszadeh Molaei, Zongyan Zhou, Aibing Yu

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The applications of liquid fluidizations have been increased in many parts of industries such as particle classification, backwashing of granular filters, crystal growth, leaching and washing, and bioreactors due to high-efficient liquid–solid contact, favorable mass and heat transfer, high operation flexibilities, and reduced back mixing of phases. In most of these multiphase operations the particles properties, i.e. size, density, and shape, may change during the process because of attrition, coalescence or chemical reactions. Previous studies, either experimentally or numerically, mainly have focused on studies of liquid-solid fluidized beds containing spherical particles; however, the role of particle shape on the hydrodynamics of liquid fluidized beds is still not well-known. A three-dimensional Discrete Element Model (DEM) and Computational Fluid Dynamics (CFD) are coupled to study the influence of particles shape on particles and liquid flow patterns in liquid-solid fluidized beds. In the simulations, ellipsoid particles are used to study the shape factor since they can represent a wide range of particles shape from oblate and sphere to prolate shape particles. Different particle shapes from oblate (disk shape) to elongated particles (rod shape) are selected to investigate the effect of aspect ratio on different flow characteristics such as general particles and liquid flow pattern, pressure drop, and particles orientation. First, the model is verified based on experimental observations, then further detail analyses are made. It was found that spherical particles showed a uniform particle distribution in the bed, which resulted in uniform pressure drop along the bed height. However for particles with aspect ratios less than one (disk-shape), some particles were carried into the freeboard region, and the interface between the bed and freeboard was not easy to be determined. A few particle also intended to leave the bed. On the other hand, prolate particles showed different behaviour in the bed. They caused unstable interface and some flow channeling was observed for low liquid velocities. Because of the non-uniform particles flow pattern for particles with aspect ratios lower (oblate) and more (prolate) than one, the pressure drop distribution in the bed was not observed as uniform as what was found for spherical particles.

Keywords: CFD, DEM, ellipsoid, fluidization, multiphase flow, non-spherical, simulation

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Authors: Sabina-Adriana Floria, Marius Gavrilescu, Florin Leon, Silvia Curteanu, Costel Anton

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Neuroevolution is a subfield of artificial intelligence used to solve various problems in different application areas. Specifically, neuroevolution is a technique that applies biologically inspired methods to generate neural network architectures and optimize their parameters automatically. In this paper, we use different biologically inspired optimization algorithms in an ensemble strategy with the aim of training multilayer perceptron neural networks, resulting in regression models used to simulate the industrial chemical process of obtaining bricks from silicone-based materials. Installations in the raw ceramics industry, i.e., bricks, are characterized by significant energy consumption and large quantities of emissions. In addition, the initial conditions that were taken into account during the design and commissioning of the installation can change over time, which leads to the need to add new mixes to adjust the operating conditions for the desired purpose, e.g., material properties and energy saving. The present approach follows the study by simulation of a process of obtaining bricks from silicone-based materials, i.e., the modeling and optimization of the process. Optimization aims to determine the working conditions that minimize the emissions represented by nitrogen monoxide. We first use a search procedure to find the best values for the parameters of various biologically inspired optimization algorithms. Then, we propose an adaptive ensemble strategy that uses only a subset of the best algorithms identified in the search stage. The adaptive ensemble strategy combines the results of selected algorithms and automatically assigns more processing capacity to the more efficient algorithms. Their efficiency may also vary at different stages of the optimization process. In a given ensemble iteration, the most efficient algorithms aim to maintain good convergence, while the less efficient algorithms can improve population diversity. The proposed adaptive ensemble strategy outperforms the individual optimizers and the non-adaptive ensemble strategy in convergence speed, and the obtained results provide lower error values.

Keywords: optimization, biologically inspired algorithm, neuroevolution, ensembles, bricks, emission minimization

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Authors: Mohammed Eltayeb Salih Elamin

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This study discusses the concept of the artificial heart using engineering concepts, of the fluid mechanics and the characteristics of the non-Newtonian fluid. For the purpose to serve heart patients and improve aspects of their lives and since the Statistics review according to world health organization (WHO) says that heart disease and blood vessels are the first cause of death in the world. Statistics shows that 30% of the death cases in the world by the heart disease, so simply we can consider it as the number one leading cause of death in the entire world is heart failure. And since the heart implantation become a very difficult and not always available, the idea of the artificial heart become very essential. So it’s important that we participate in the developing this idea by searching and finding the weakness point in the earlier designs and hoping for improving it for the best of humanity. In this study a pump was designed in order to pump blood to the human body and taking into account all the factors that allows it to replace the human heart, in order to work at the same characteristics and the efficiency of the human heart. The pump was designed on the idea of the diaphragm pump. Three models of blood obtained from the blood real characteristics and all of these models were simulated in order to study the effect of the pumping work on the fluid. After that, we study the properties of this pump by using Ansys15 software to simulate blood flow inside the pump and the amount of stress that it will go under. The 3D geometries modeling was done using SOLID WORKS and the geometries then imported to Ansys design modeler which is used during the pre-processing procedure. The solver used throughout the study is Ansys FLUENT. This is a tool used to analysis the fluid flow troubles and the general well-known term used for this branch of science is known as Computational Fluid Dynamics (CFD). Basically, Design Modeler used during the pre-processing procedure which is a crucial step before the start of the fluid flow problem. Some of the key operations are the geometry creations which specify the domain of the fluid flow problem. Next is mesh generation which means discretization of the domain to solve governing equations at each cell and later, specify the boundary zones to apply boundary conditions for the problem. Finally, the pre–processed work will be saved at the Ansys workbench for future work continuation.

Keywords: Artificial heart, computational fluid dynamic heart chamber, design, pump

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Authors: Oyindamola Kayode, Sarah George, Roberto Borrageiro, Mike Shirran

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A phenomenon identified by our industrial partner has experienced sag on AA3104 can body stock (CBS) transfer bar during transportation of the slab from the breakdown mill to the finishing mill. Excessive sag results in bottom scuffing of the slab onto the roller table, resulting in surface defects on the final product. It has been found that increasing the strain rate on the breakdown mill final pass results in a slab resistant to sag. The creep response for materials hot deformed at different Zener–Holloman parameter values needs to be evaluated experimentally to gain better understanding of the operating mechanism. This study investigates this identified phenomenon through laboratory simulation of the breakdown mill conditions for various strain rates by utilizing the Gleeble at UCT Centre for Materials Engineering. The experiment will determine the creep response for a range of conditions as well as quantifying the associated material microstructure (sub-grain size, grain structure etc). The experimental matrices were determined based on experimental conditions approximate to industrial hot breakdown rolling and carried out on the Gleeble 3800 at the Centre for Materials Engineering, University of Cape Town. Plane strain compression samples were used for this series of tests at an applied load that allow for better contact and exaggerated creep displacement. A tantalum barrier layer was used for increased conductivity and decreased risk of anvil welding. One set of tests with no in-situ hold time was performed, where the samples were quenched after deformation. The samples were retained for microstructure analysis of the micrographs from the light microscopy (LM), quantitative data and images from scanning electron microscopy (SEM) and energy dispersive X-ray (EDX), sub-grain size and grain structure from electron back scattered diffraction (EBSD).

Keywords: aluminium alloy, can-body stock, hot rolling, creep response, Zener-Hollomon parameter

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Authors: Bharath Anantharamaiah, Tomas Bouda, Elke Deckers, Stijn Jonckheere, Wim Desmet, Juan J. Garcia

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Automotive tyres are gaining importance recently in terms of their noise emission, not only with respect to reduction in noise, but also their perception and detection. Tyres exhibit a mechanical noise generation mechanism up to 1 kHz. However, owing to the fact that tyre is a composite of several materials, it has been difficult to model it using finite elements to predict noise at high frequencies. The currently available FE models have a reliability of about 500 Hz, the limit which, however, is not enough to perceive the roughness or sharpness of noise from tyre. These noise components are important in order to alert pedestrians on the street about passing by slow, especially electric vehicles. In order to model tyre noise behaviour up to 1 kHz, its dynamic behaviour must be accurately developed up to a 1 kHz limit using finite elements. Materials play a vital role in modelling the dynamic tyre behaviour precisely. Since tyre is a composition of several components, their precise definition in finite element simulations is necessary. However, during the tyre manufacturing process, these components are subjected to various pressures and temperatures, due to which these properties could change. Hence, material definitions are better described based on the tyre responses. In this work, the hyperelasticity of tyre component rubbers is calibrated, using the design of experiments technique from the tyre characteristic responses that are measured on a stiffness measurement machine. The viscoelasticity of rubbers are defined by the Prony series for rubbers, which are determined from the loss factor relationship between the loss and storage moduli, assuming that the rubbers are excited within the linear viscoelasticity ranges. These values of loss factor are measured and theoretically expressed as a function of rubber shore hardness or hyperelasticities. From the results of the work, there exists a good correlation between test and simulation vibrational transfer function up to 1 kHz. The model also allows flexibility, i.e., the frequency limit can also be extended, if required, by calibrating the Prony parameters of rubbers corresponding to the frequency of interest. As future work, these tyre models are used for noise generation at high frequencies and thus for tyre noise perception.

Keywords: tyre dynamics, rubber materials, prony series, hyperelasticity

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Authors: Subir S. Rao

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Existing warehouse configurations use non-traditional aisle designs with a central P/D point in their models, which is mathematically simple but less practical. Many warehouses use multiple P/D points to avoid congestion for pickers, and different warehouses have different flow policies and infrastructure for using the P/D points. Many warehouses use multiple P/D points with non-traditional aisle designs in their analytical models. Standard warehouse models introduce one-sided multiple P/D points in a flying-V warehouse and minimize pick distance for a one-way travel between an active P/D point and a pick location with P/D points, assuming uniform flow rates. A simulation of the mathematical model generally uses four fixed configurations of P/D points which are on two different sides of the warehouse. It can be easily proved that if the source and destination P/D points are both chosen randomly, in a uniform way, then minimizing the one-way travel is the same as minimizing the two-way travel. Another warehouse configuration analytically models the warehouse for multiple one-sided P/D points while keeping the angle of the cross-aisles and picking aisles as a decision variable. The minimization of the one-way pick travel distance from the P/D point to the pick location by finding the optimal position/angle of the cross-aisle and picking aisle for warehouses having different numbers of multiple P/D points with variable flow rates is also one of the objectives. Most models of warehouses with multiple P/D points are one-way travel models and we extend these analytical models to minimize the two-way pick travel distance wherein the destination P/D is chosen optimally for the return route, which is not similar to minimizing the one-way travel. In most warehouse models, the return P/D is chosen randomly, but in our research, the return route P/D point is chosen optimally. Such warehouses are common in practice, where the flow rates at the P/D points are flexible and depend totally on the position of the picks. A good warehouse management system is efficient in consolidating orders over multiple P/D points in warehouses where the P/D is flexible in function. In the latter arrangement, pickers and shrink-wrap processes are not assigned to particular P/D points, which ultimately makes the P/D points more flexible and easy to use interchangeably for picking and deposits. The number of P/D points considered in this research uniformly increases from a single-central one to a maximum of each aisle symmetrically having a P/D point below it.

Keywords: non-traditional warehouse, V cross-aisle, multiple P/D point, pick travel distance

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Authors: Eugene Y. C. Wong, Daniel Y. W. Mo, Cosmo T. Y. Ng, Jessica K. Y. Chan, Leith K. Y. Chan, Henry Y. K. Lau

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The real-time planning visualisation, precise allocation and loading optimisation in air cargo load planning operations are increasingly important as more considerations are needed on dangerous cargo loading, locations of lithium batteries, weight declaration and limited aircraft capacity. The planning of the unit load devices (ULD) can often be carried out only in a limited number of hours before flight departure. A dynamic air cargo load planning system is proposed with the optimisation of cargo load plan and visualisation of planning results in virtual reality systems. The system aims to optimise the cargo load planning and visualise the simulated loading planning decision on air cargo terminal operations. Adopting simulation tools, Cave Automatic Virtual Environment (CAVE) and virtual reality technologies, the results of planning with reference to weight and balance, Unit Load Device (ULD) dimensions, gateway, cargo nature and aircraft capacity are optimised and presented. The virtual reality system facilities planning, operations, education and training. Staff in terminals are usually trained in a traditional push-approach demonstration with enormous manual paperwork. With the support of newly customized immersive visualization environment, users can master the complex air cargo load planning techniques in a problem based training with the instant result being immersively visualised. The virtual reality system is developed with three-dimensional (3D) projectors, screens, workstations, truss system, 3D glasses, and demonstration platform and software. The content will be focused on the cargo planning and loading operations in an air cargo terminal. The system can assist decision-making process during cargo load planning in the complex operations of air cargo terminal operations. The processes of cargo loading, cargo build-up, security screening, and system monitoring can be further visualised. Scenarios are designed to support and demonstrate the daily operations of the air cargo terminal, including dangerous goods, pets and animals, and some special cargos.

Keywords: air cargo load planning, optimisation, virtual reality, weight and balance, unit load device

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Authors: Nangialai Yousufzai, Eysosiyas Etana, Ikuo Sugiyama

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Kabul population has been growing continually since 2001 and reaching six million in 2025 due to the rapid inflow from the neighboring countries. As a result of the population growth, lack of living facilities supported by infrastructure services is becoming serious in social and economic aspects. However, about 70% of the city is still occupied illegally and the government has little information on the infrastructure demands. To improve this situation, land readjustment is one of the powerful development tools, because land readjustment does not need a high governmental budget of itself. Instead, the method needs cooperation between stakeholders such as landowners, developers and a local government. So it is becoming crucial for both government and citizens to implement land readjustment for providing tidy urban areas with enough public services to realize more livable city as a whole. On the contrary, the traditional land readjustment tends to spend a long time until now to get consensus on the new plan between stakeholders. One of the reasons is that individual land area (land parcel) is decreased due to the contribution to public such as roads/parks/squares for improving the urban environment. The second reason is that the new plan is difficult for dwellers to imagine new life after the readjustment. Because the paper-based plan is made by an authority not for dwellers but for specialists to precede the project. This paper aims to shorten the time to realize quick consensus between stakeholders. The first improvement is utilizing questionnaire(s) to assess the demand and preference of the landowners. The second one is utilizing 3D model for dwellers to visualize the new environment easily after the readjustment. In additions, the 3D model is reflecting the demand and preference of the resident so that they could select a land parcel according to their sense value of life. The above-mentioned two improvements are carried out after evaluating total land prices of the new plans to select for maximizing the project value. The land price forecasting formula is derived from the current market ones in Kabul. Finally, it is stressed that the rapid consensus-building of land readjustment utilizing ICT and open data analysis is essential to redevelop slums and illegal occupied areas in Kabul.

Keywords: land readjustment, consensus building, land price formula, 3D simulation

Procedia PDF Downloads 332

Authors: Sungpil Ha, Ju Yong Kang, Sangbaek Park, Seung-Ju Lee, Soo-Won Chae

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The growing number of obese patients in aging societies has led to an increase in the number of patients with knee medial osteoarthritis (OA). Artificial joint insertion is the most common treatment for knee medial OA. Surgery is effective for patients with serious arthritic symptoms, but it is costly and dangerous. It is also inappropriate way to prevent a disease as an early stage. Therefore Non-operative treatments such as toe-in gait are proposed recently. Toe-in gait is one of non-surgical interventions, which restrain the progression of arthritis and relieves pain by reducing knee adduction moment (KAM) to facilitate lateral distribution of load on to knee medial cartilage. Numerous studies have measured KAM in various foot progression angle (FPA), and KAM data could be obtained by motion analysis. However, variations in stress at knee cartilage could not be directly observed or evaluated by these experiments of measuring KAM. Therefore, this study applied motion analysis to major gait points (1st peak, mid –stance, 2nd peak) with regard to FPA, and to evaluate the effects of FPA on the human lower extremity, the finite element (FE) method was employed. Three types of gait analysis (toe-in, toe-out, baseline gait) were performed with markers placed at the lower extremity. Ground reaction forces (GRF) were obtained by the force plates. The forces associated with the major muscles were computed using GRF and marker trajectory data. MRI data provided by the Visible Human Project were used to develop a human lower extremity FE model. FE analyses for three types of gait simulations were performed based on the calculated muscle force and GRF. We observed the maximum stress point during toe-in gait was lower than the other types, by comparing the results of FE analyses at the 1st peak across gait types. This is the same as the trend exhibited by KAM, measured through motion analysis in other papers. This indicates that the progression of knee medial OA could be suppressed by adopting toe-in gait. This study integrated motion analysis with FE analysis. One advantage of this method is that re-modeling is not required even with changes in posture. Therefore another type of gait simulation or various motions of lower extremity can be easily analyzed using this method.

Keywords: finite element analysis, gait analysis, human model, motion capture

Procedia PDF Downloads 334

Authors: Salah Belaidi

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We have carried out extensive and in-depth research to search for bioactive compounds based on Algerian plants. A selection of 50 ligands from Algerian medicinal plants. Several compounds used in herbal medicine have been drawn using Marvin Sketch software. We determined the three-dimensional structures of the ligands with the MMFF94 force field in order to prepare these ligands for molecular docking. The 3D protein structure of the SARS-CoV-2 main protease was taken from the Protein Data Bank. We used AutoDockVina software to apply molecular docking. The hydrogen atoms were added during the molecular docking process, and all the twist bonds of the ligands were added using the (ligand) module in the AutoDock software. The COVID-19 main protease (Mpro) is a key enzyme that plays a vital role in viral transcription and mediating replication, so it is a very attractive drug target for SARS-CoV-2. In this work, an evaluation was carried out on the biologically active compounds present in these selected medicinal plants as effective inhibitors of the protease enzyme of COVID-19, with an in-depth computational calculation of the molecular docking using the Autodock Vina software. The top 7 ligands: Phloroglucinol, Afzelin, Myricetin-3-O- rutinosidTricin 7-neohesperidoside, Silybin, Silychristinthat and Kaempferol are selected among the 50 molecules studied which are Algerian medicinal plants, whose selection is based on the best binding energy which is relatively low compared to the reference molecule with binding affinities of -9.3, -9.3, -9, -8.9, -8 .5, 8.3 and -8.3 kcal mol-1 respectively. Then, we analyzed the ADME properties of the best7 ligands using the web server SwissADME. Two ligands (Silybin, Silychristin) were found to be potential candidates for the discovery and design of novel drug inhibitors of the protease enzyme of SARS-CoV-2. The stability of the two ligands in complexing with the Mpro protease was validated by molecular dynamics simulation; they revealed a stable trajectory in both techniques, RMSD and RMSF, by showing molecular properties with coherent interactions in molecular dynamics simulations. Finally, we conclude that the Silybin ligand forms a more stable complex with the Mpro protease compared to the Silychristin ligand.

Keywords: COVID-19, medicinal plants, molecular docking, ADME properties, molecular dynamics

Procedia PDF Downloads 34

Authors: Carmen Sica, Elena M. Scalisi, Sara Ignoto, Ludovica Palmeri, Martina Contino, Greta Ferruggia, Antonio Salvaggio, Santi C. Pavone, Gino Sorbello, Loreto Di Donato, Roberta Pecoraro, Maria V. Brundo

Abstract:

Recently, a rise in the use of wireless internet technologies such as Wi-Fi and 5G routers/modems have been demonstrated. These devices emit a considerable amount of electromagnetic radiation (EMR), which could interact with the male reproductive system either by thermal or non-thermal mechanisms. The aim of this study was to investigate the direct in vitro influence of 5G radiation on sperm quality in Mytilus galloprovincialis, considered an excellent model for reproduction studies. The experiments at 27 GHz were conducted by using a no commercial high gain pyramidal horn antenna. To evaluate the specific absorption rate (SAR), a numerical simulation has been performed. The resulting incident power density was significantly lower than the power density limit of 10 mW/cm2 set by the international guidelines as a limit for nonthermal effects above 6 GHz. However, regarding temperature measurements of the aqueous sample, it has been verified an increase of 0.2°C, compared to the control samples. This very low-temperature increase couldn’t interfere with experiments. For experiments, sperm samples taken from sexually mature males of Mytilus galloprovincialis were placed in artificial seawater, salinity 30 + 1% and pH 8.3 filtered with a 0.2 m filter. After evaluating the number and quality of spermatozoa, sperm cells were exposed to electromagnetic fields a 27GHz. The effect of exposure on sperm motility and quality was evaluated after 10, 20, 30 and 40 minutes with a light microscope and also using the Eosin test to verify the vitality of the gametes. All the samples were performed in triplicate and statistical analysis was carried out using one-way analysis of variance (ANOVA) with Turkey test for multiple comparations of means to determine differences of sperm motility. A significant decrease (30%) in sperm motility was observed after 10 minutes of exposure and after 30 minutes, all sperms were immobile and not vital. Due to little literature data about this topic, these results could be useful for further studies concerning a great diffusion of these new technologies.

Keywords: mussel, spermatozoa, sperm motility, millimeter waves

Procedia PDF Downloads 167

Authors: Priyanka Agrawal, Janou Koskamp, Amir Raoof, Mariette Wolthers

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Calcite is the main mineral found in carbonate rocks, which form significant hydrocarbon reservoirs and subsurface repositories for CO2 sequestration. The injected CO2 mixes with the reservoir fluid and disturbs the geochemical equilibrium, triggering calcite dissolution. Different combinations of fluid chemistry and injection rate may therefore result in different evolution of porosity, permeability and dissolution patterns. To model the changes in porosity and permeability Kozeny-Carman equation K∝〖(∅)〗^n is used, where K is permeability and ∅ is porosity. The value of n is mostly based on experimental data or pore network models. In pore network models, this derivation is based on accuracy of relation used for conductivity and pore volume change. In fact, at a single pore scale, this relationship is the result of the pore shape development due to dissolution. We have prepared a new reactive transport model for a single pore which simulates the complex chemical reaction of carbonic-acid induced calcite dissolution and subsequent pore-geometry evolution at a single pore scale. We use COMSOL Multiphysics package 5.3 for the simulation. COMSOL utilizes the arbitary-Lagrangian Eulerian (ALE) method for the free-moving domain boundary. We examined the effect of flow rate on the evolution of single pore shape profiles due to calcite dissolution. We used three flow rates to cover diffusion dominated and advection-dominated transport regimes. The fluid in diffusion dominated flow (Pe number 0.037 and 0.37) becomes less reactive along the pore length and thus produced non-uniform pore shapes. However, for the advection-dominated flow (Pe number 3.75), the fast velocity of the fluid keeps the fluid relatively more reactive towards the end of the pore length, thus yielding uniform pore shape. Different pore shapes in terms of inlet opening vs overall pore opening will have an impact on the relation between changing volumes and conductivity. We have related the shape of pore with the Pe number which controls the transport regimes. For every Pe number, we have derived the relation between conductivity and porosity. These relations will be used in the pore network model to get the porosity and permeability variation.

Keywords: single pore, reactive transport, calcite system, moving boundary

Procedia PDF Downloads 374

Authors: Remo Waser, Simon Maranda, Anastasia Stamatiou, Ludger J. Fischer, Joerg Worlitschek

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In latent heat storage, a phase change material (PCM) is used to store thermal energy. The heat transfer rate during solidification is limited and considered as a key challenge in the development of latent heat storages. Thus, finned heat exchangers (HEX) are often utilized to increase the heat transfer rate of the storage system. In this study, a new modeling approach to calculating the heat transfer rate in latent thermal energy storages with complex HEX geometries is presented. This model allows for an optimization of the HEX design in terms of costs and thermal performance of the system. Modeling solidification processes requires the calculation of time-dependent heat conduction with moving boundaries. Commonly used computational fluid dynamic (CFD) methods enable the analysis of the heat transfer in complex HEX geometries. If applied to the entire storage, the drawback of this approach is the high computational effort due to small time steps and fine computational grids required for accurate solutions. An alternative to describe the process of solidification is the so-called temperature-based approach. In order to minimize the computational effort, a quasi-stationary assumption can be applied. This approach provides highly accurate predictions for tube heat exchangers. However, it shows unsatisfactory results for more complex geometries such as finned tube heat exchangers. The presented simulation model uses a temporal and spatial discretization of heat exchanger tube. The spatial discretization is based on the smallest possible symmetric segment of the HEX. The heat flow in each segment is calculated using finite volume method. Since the heat transfer fluid temperature can be derived using energy conservation equations, the boundary conditions at the inner tube wall is dynamically updated for each time step and segment. The model allows a prediction of the thermal performance of latent thermal energy storage systems using complex HEX geometries with considerably low computational effort.

Keywords: modelling of solidification, finned tube heat exchanger, latent thermal energy storage

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Authors: Yemane Hailu Fissuh, Zhongzhan Zhang

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In biomedical researches and randomized clinical trials, the most commonly interested outcomes are time-to-event so-called survival data. The importance of robust models in this context is to compare the effect of randomly controlled experimental groups that have a sense of causality. Causal estimation is the scientific concept of comparing the pragmatic effect of treatments conditional to the given covariates rather than assessing the simple association of response and predictors. Hence, the causal effect based semiparametric transformation model was proposed to estimate the effect of treatment with the presence of possibly time-varying covariates. Due to its high flexibility and robustness, the semiparametric transformation model which shall be applied in this paper has been given much more attention for estimation of a causal effect in modeling left-truncated and right censored survival data. Despite its wide applications and popularity in estimating unknown parameters, the maximum likelihood estimation technique is quite complex and burdensome in estimating unknown parameters and unspecified transformation function in the presence of possibly time-varying covariates. Thus, to ease the complexity we proposed the modified estimating equations. After intuitive estimation procedures, the consistency and asymptotic properties of the estimators were derived and the characteristics of the estimators in the finite sample performance of the proposed model were illustrated via simulation studies and Stanford heart transplant real data example. To sum up the study, the bias of covariates was adjusted via estimating the density function for truncation variable which was also incorporated in the model as a covariate in order to relax the independence assumption of failure time and truncation time. Moreover, the expectation-maximization (EM) algorithm was described for the estimation of iterative unknown parameters and unspecified transformation function. In addition, the causal effect was derived by the ratio of the cumulative hazard function of active and passive experiments after adjusting for bias raised in the model due to the truncation variable.

Keywords: causal estimation, EM algorithm, semiparametric transformation models, time-to-event outcomes, time-varying covariate

Procedia PDF Downloads 124

Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

Procedia PDF Downloads 107

Authors: Owonikoko Abayomi Dele

Abstract:

Epilepsy is an unresolved disease that needs urgent attention. It is a brain disorder that affects over sixty-five (65) million people around the globe. Despite the availability of commercial anti-epileptic drugs, the war against this unmet condition is yet to be resolved. Most epilepsy patients are resistant to available anti-epileptic medications thus the need for affordable novel therapy against epilepsy is a necessity. Numerous phytochemicals have been reported for their potency, efficacy and safety as therapeutic agents against many diseases. This study investigated 99 isolated phytochemicals from Chasmanthera dependens and Carissa edulis against carbonic anhydrase (ii) drug target. The absorption, distribution, metabolism, excretion and toxicity (ADMET) of the isolated compounds were examined using admet SAR-2 web server while Swiss ADME was used to analyze the oral bioavailability, drug-likeness and lead-likeness properties of the selected leads. PASS web server was used to predict the biological activities of selected leads while other important physicochemical properties and interactions of the selected leads with the active site of the target after successful molecular docking simulation with the pyrx virtual screening tool were also examined. The results of these study identified seven lead compounds; C49- alpha-carissanol (-7.6 kcal/mol), C13- Catechin (-7.4 kcal/mol), C45- Salicin (-7.4 kcal/mol), C6- Bisnorargemonine (-7.3 kcal/mol), C36- Pallidine (-7.1 kcal/mol), S4- Lacosamide (-7.1 kcal/mol), and S7- Acetazolamide (-6.4 kcal/mol) for CA II (3HS4 receptor). These leads compounds are probable inhibitors of this drug target due to the observed good binding affinities and favourable interactions with the active site of the drug target, excellent ADMET profiles, PASS Properties, drug-likeness, lead-likeness and oral bioavailability properties. The identified leads have better binding energies as compared to the binding energies of the two standards. Thus, seven identified lead compounds can be developed further towards the development of new anti-epileptic medications.

Keywords: drug-likeness, phytochemicals, carbonic anhydrases, metalloeazymes, active site, ADMET

Procedia PDF Downloads 56