Search results for: pnergy and process simulations

Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Felix Platzer, Eric Fimbinger

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In Discrete Element Method (DEM) simulations, the breakage behavior of particles can be simulated based on different principles. In the case of large, complex-shaped particles that show various breakage patterns depending on the scenario leading to the failure and often only break locally instead of fracturing completely, some of these principles do not lead to realistic results. The reason for this is that in said cases, the methods in question, such as the Particle Replacement Method (PRM) or Voronoi Fracture, replace the initial particle (that is intended to break) into several sub-particles when certain breakage criteria are reached, such as exceeding the fracture energy. That is why those methods are commonly used for the simulation of materials that fracture completely instead of breaking locally. That being the case, when simulating local failure, it is advisable to pre-build the initial particle from sub-particles that are bonded together. The dimensions of these sub-particles consequently define the minimum size of the fracture results. This structure of bonded sub-particles enables the initial particle to break at the location of the highest local loads – due to the failure of the bonds in those areas – with several sub-particle clusters being the result of the fracture, which can again also break locally. In this project, different methods for the generation and calibration of complex-shaped particle conglomerates using bonded particle modeling (BPM) to enable the ability to depict more realistic fracture behavior were evaluated based on the example of filter cake. The method that proved suitable for this purpose and which furthermore allows efficient and realistic simulation of breakage behavior of complex-shaped particles applicable to industrial-sized simulations is presented in this paper.

Keywords: bonded particle model, DEM, filter cake, particle breakage

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Authors: Roberta Gentry

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A mixed methods study that examined candidate’s perceptions of the use of computerized simulation as an effective tool to learn classroom management will be presented. The development, implementation, and assessment of the simulation and candidate data on the feasibility of the approach in comparison to other methods will be presented.

Keywords: behavior management, simulations, teacher preparation, teacher education

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Authors: Siva K. Bathina, Sudheer Siddapureddy

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Pool fires are formed when the flammable liquid accidentally spills on the ground or water and ignites. Pool fire is a kind of buoyancy-driven and diffusion flame. There have been many pool fire accidents caused during processing, handling and storing of liquid fuels in chemical and oil industries. Such kind of accidents causes enormous damage to property as well as the loss of lives. Pool fires are complex in nature due to the strong interaction among the combustion, heat and mass transfers and pyrolysis at the fuel surface. Moreover, the experimental study of such large complex fires involves fire safety issues and difficulties in performing experiments. In the present work, large eddy simulations are performed to study such complex fire scenarios using fire dynamic simulator. A 1 m diesel pool fire is considered for the studied cases, and diesel is chosen as it is most commonly involved fuel in fire accidents. Fire simulations are performed by specifying two different boundary conditions: one the fuel is in liquid state and pyrolysis model is invoked, and the other by assuming the fuel is initially in a vapor state and thereby prescribing the mass loss rate. A domain of size 11.2 m × 11.2 m × 7.28 m with uniform structured grid is chosen for the numerical simulations. Grid sensitivity analysis is performed, and a non-dimensional grid size of 12 corresponding to 8 cm grid size is considered. Flame properties like mass burning rate, irradiance, and time-averaged axial flame temperature profile are predicted. The predicted steady-state mass burning rate is 40 g/s and is within the uncertainty limits of the previously reported experimental data (39.4 g/s). Though the profile of the irradiance at a distance from the fire along the height is somewhat in line with the experimental data and the location of the maximum value of irradiance is shifted to a higher location. This may be due to the lack of sophisticated models for the species transportation along with combustion and radiation in the continuous zone. Furthermore, the axial temperatures are not predicted well (for any of the boundary conditions) in any of the zones. The present study shows that the existing models are not sufficient enough for modeling blended fuels like diesel. The predictions are strongly dependent on the experimental values of the soot yield. Future experiments are necessary for generalizing the soot yield for different fires.

Keywords: burning rate, fire accidents, fire dynamic simulator, pyrolysis

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Authors: Hyun-Koo Kim, Yong-Hun Kim, Soo-Young Suk, Ju H. Park, Ho-Youl Jung

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This paper presents an effective speed hump detection process at the day-time. we focus only on round types of speed humps in the day-time dynamic road environment. The proposed speed hump detection scheme consists mainly of two process as stereo matching and speed hump detection process. Our proposed process focuses to speed hump detection process. Speed hump detection process consist of noise reduction step, data fusion step, and speed hemp detection step. The proposed system is tested on Intel Core CPU with 2.80 GHz and 4 GB RAM tested in the urban road environments. The frame rate of test videos is 30 frames per second and the size of each frame of grabbed image sequences is 1280 pixels by 670 pixels. Using object-marked sequences acquired with an on-vehicle camera, we recorded speed humps and non-speed humps samples. Result of the tests, our proposed method can be applied in real-time systems by computation time is 13 ms. For instance; our proposed method reaches 96.1 %.

Keywords: data fusion, round types speed hump, speed hump detection, surface filter

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Authors: Kun Li, Yuzheng Liu, Xiuqi Fan

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High-security standard and high efficiency of screening seem to be contradictory to each other in the airport security check process. Improving the efficiency as far as possible while maintaining the same security standard is significantly meaningful. This paper utilizes the knowledge of Operation Research and Stochastic Process to establish mathematical models to explore this problem. We analyze the current process of airport security check and use the M/G/1 and M/G/k models in queuing theory to describe the process. Then we find the least efficient part is the pre-check lane, the bottleneck of the queuing system. To improve passenger throughput and reduce the variance of passengers’ waiting time, we adjust our models and use Monte Carlo method, then put forward three modifications: adjust the ratio of Pre-Check lane to regular lane flexibly, determine the optimal number of security check screening lines based on cost analysis and adjust the distribution of arrival and service time based on Monte Carlo simulation results. We also analyze the impact of cultural differences as the sensitivity analysis. Finally, we give the recommendations for the current process of airport security check process.

Keywords: queue theory, security check, stochatic process, Monte Carlo simulation

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Authors: Radhey Sham Rajoria

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Pressure to increase the competitiveness in the manufacturing sector and for the survival in the market has led to the development of machining centres, which enhance productivity, improve quality, shorten the lead time, and reduce the manufacturing cost. With the innovation of machining centres in the manufacturing sector the production lines have been replaced by these machining centers, having the ability to machine various processes and multiple tooling with automatic tool changer (ATC) for the same part. Also the process plans can be easily generated for complex components. Some means are required to utilize the machining center at its best. The present work is concentrated on the automated part program generation, and in turn automated process plan generation for the turned components on Denford “MIRAC” 8 stations ATC lathe machining centre. A package in C++ on DOS platform is developed which generates the complete CNC part program, process plan and process sequence for the turned components. The input to this system is in the form of a blueprint in graphical format with machining parameters and variables, and the output is the CNC part program which is stored in a .mir file, ready for execution on the machining centre.

Keywords: CNC, MIRAC, ATC, process planning

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Authors: Suleiman Obeidat, Nabeel Mandahawi

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In this work, the packaging process for a move is improved. The customers of this move need their household stuff to be moved from their current house to the new one with minimum damage, in an organized manner, on time and with the minimum cost. Our goal was to improve the process between 10% and 20% time efficiency, 90% reduction in damaged parts and an acceptable improvement in the cost of the total move process. The expected ROI was 833%. Many improvement techniques have been used in terms of the way the boxes are prepared, their preparation cost, packing the goods, labeling them and moving them to a place for moving out. DMAIC technique is used in this work: SIPOC diagram, value stream map of “As Is” process, Root Cause Analysis, Maps of “Future State” and “Ideal State” and an Improvement Plan. A value of ROI=624% is obtained which is lower than the expected value of 833%. The work explains the techniques of improvement and the deficiencies in the old process.

Keywords: packaging, lean tools, six sigma, DMAIC methodology, SIPOC

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Authors: Manoj Sarda, Abhishek Agarwal, Juhi Kaushik, Vatsal Sanjay, Arup Kumar Das

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Railways in India remain primary mode of transport having one of the largest networks in the world and catering to billions of transits yearly. Catastrophic economic damage and loss to life is encountered over the past few decades due to fire to locomotives. Study of fire dynamics and fire propagation plays an important role in evacuation planning and reducing losses. Simulation based study of propagation of fire and soot inside an air conditioned coach of Indian locomotive is done in this paper. Finite difference based solver, Fire Dynamic Simulator (FDS) version 6 has been used for analysis. A single air conditioned 3 tier coupe closed to ambient surroundings by glass windows having occupancy for 8 people is the basic unit of the domain. A system of three such coupes combined is taken to be fundamental unit for the entire study to resemble effect to an entire coach. Analysis of flame and soot contours and concentrations is done corresponding to variations in heat release rate per unit volume (HRRPUA) of fire source, variations in conditioned air velocity being circulated inside coupes by vents and an alternate fire initiation and propagation mechanism via ducts. Quantitative results of fractional area in top and front view of the three coupes under fire and smoke are obtained using MATLAB (IMT). Present simulations and its findings will be useful for organizations like Commission of Railway Safety and others in designing and implementing safety and evacuation measures.

Keywords: air conditioned coaches, fire propagation, flame contour, soot flow, train fire

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Authors: Yuhang Wang, Jorg Schluter, Sergiy Shelyag

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The high cost associated with high-resolution computational fluid dynamics (CFD) is one of the main challenges that inhibit the design, development, and optimisation of new combustion systems adapted for renewable fuels. In this study, we propose a physics-guided CNN-based model to predict turbulence evolution and mixing without requiring a traditional CFD solver. The model architecture is built upon U-Net and the inception module, while a physics-guided loss function is designed by introducing two additional physical constraints to allow for the conservation of both mass and pressure over the entire predicted flow fields. Then, the model is trained on the Large Eddy Simulation (LES) results of a natural turbulent mixing layer with two different Reynolds number cases (Re = 3000 and 30000). As a result, the model prediction shows an excellent agreement with the corresponding CFD solutions in terms of both spatial distributions and temporal evolution of turbulent mixing. Such promising model prediction performance opens up the possibilities of doing accurate high-resolution manifold-based combustion simulations at a low computational cost for accelerating the iterative design process of new combustion systems.

Keywords: computational fluid dynamics, turbulence, machine learning, combustion modelling

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Authors: S. Mahovic Poljacek, T. Tomasegovic, T. Cigula, D. Donevski, R. Szentgyörgyvölgyi, S. Jakovljevic

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In this paper, a degradation of the photopolymeric material (PhPM), used as printing plate in the flexography reproduction technique, caused by accelerated aging has been observed. Since the basis process for production of printing plates from the PhPM is a radical cross-linking process caused by exposing to UV wavelengths, the assumption was that improper storage or irregular handling of the PhPM plate can change the surface and structure characteristics of the plates. Results have shown that the aging process causes degradation in the structure and changes in the surface of the PhPM printing plate.

Keywords: aging process, artificial treatment, flexography, photopolymeric material (PhPM)

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Authors: A. Soualem

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The design of multi stage deep drawing processes requires the evaluation of many process parameters such as the intermediate die geometry, the blank shape, the sheet thickness, the blank holder force, friction, lubrication etc..These process parameters have to be determined for the optimum forming conditions before the process design. In general sheet metal forming may involve stretching drawing or various combinations of these basic modes of deformation. It is important to determine the influence of the process variables in the design of sheet metal working process. Especially, the punch and die corner for deep drawing will affect the formability. At the same time the prediction of sheet metals springback after deep drawing is an important issue to solve for the control of manufacturing processes. Nowadays, the importance of this problem increases because of the use of steel sheeting with high stress and also aluminum alloys. The aim of this paper is to give a better understanding of the springback and its effect in various sheet metals forming process such as expansion and restraint deep drawing in the cup drawing process, by varying radius die, lubricant for two commercially available materials e.g. galvanized steel and Aluminum sheet. To achieve these goals experiments were carried out and compared with other results. The original of our purpose consist on tests which are ensured by adapting a U-type stretching-bending device on a tensile testing machine, where we studied and quantified the variation of the springback.

Keywords: springback, deep drawing, expansion, restricted deep drawing

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Authors: Muhammad Izzam Bin Mohd Khazar, Nur Adibah Binti Zainudin

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Islamic banking as one of the financial institutions is highly required to maintain a prudent approach to ensure that any financing given is able to generate income to their respective shareholders. As the default payment of customers is probably occurred in the financing, having a prudent approach in the recovery process is a must to ensure that financing losses are within acceptable limits. The objective of this research is to provide the best practice of recovery which is anticipated to benefit both bank and customers. This study will address arising issue on the current practice of recovery process and followed by providing humanising recovery solutions in the light of the Maqasid Shariah. The study identified main issues pertaining to Islamic recovery process which can be categorized into knowledge crisis, process issues, specific treatment cases and system issues. Knowledge crisis is related to direct parties including judges, solicitors and salesperson, while the recovery process issues include the process of issuance of reminder, foreclosure and repossession of asset. Furthermore, special treatment for particular cases also should be observed since different contracts in Islamic banking products will need different treatment. Finally, issues in the system used in the recovery process are still unresolved since the existing technology is still young in this area to embraced Islamic finance requirements and nature of calculation. In order to humanize the financial services in Islamic banking recovery process, we have highlighted four main recommendation to be implemented by Islamic Financial Institutions namely; 1) early deterrent by improving the awareness, 2) improvement of the internal process, 3) reward mechanism, and 4) creative penalty to provide awareness to all stakeholders.

Keywords: humanizing financial services, Islamic Finance, Maqasid Syariah, recovery process

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Authors: Sujing Wang, Song Wang, Jian Zhang, Qiang Xu

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Flaring emissions during abnormal operating conditions such as plant start-ups, shut-downs, and upsets in chemical process industries (CPI) are usually significant. Flare minimization can help to save raw material and energy for CPI plants, and to improve local environmental sustainability. In this paper, a systematic methodology based on plant-wide dynamic simulation is presented for CPI plant flare minimizations under abnormal operating conditions. Since off-specification emission sources are inevitable during abnormal operating conditions, to significantly reduce flaring emission in a CPI plant, they must be either recycled to the upstream process for online reuse, or stored somewhere temporarily for future reprocessing, when the CPI plant manufacturing returns to stable operation. Thus, the off-spec products could be reused instead of being flared. This can be achieved through the identification of viable design and operational strategies during normal and abnormal operations through plant-wide dynamic scheduling, simulation, and optimization. The proposed study includes three stages of simulation works: (i) developing and validating a steady-state model of a CPI plant; (ii) transiting the obtained steady-state plant model to the dynamic modeling environment; and refining and validating the plant dynamic model; and (iii) developing flare minimization strategies for abnormal operating conditions of a CPI plant via a validated plant-wide dynamic model. This cost-effective methodology has two main merits: (i) employing large-scale dynamic modeling and simulations for industrial flare minimization, which involves various unit models for modeling hundreds of CPI plant facilities; (ii) dealing with critical abnormal operating conditions of CPI plants such as plant start-up and shut-down. Two virtual case studies on flare minimizations for start-up operation (over 50% of emission savings) and shut-down operation (over 70% of emission savings) of an ethylene plant have been employed to demonstrate the efficacy of the proposed study.

Keywords: flare minimization, large-scale modeling and simulation, plant shut-down, plant start-up

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Authors: X. L. Nguyen, T. Y. Chou, F. Y. Min, F. C. Lin, T. V. Hoang, Y. M. Huang

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In Vietnam, land use planning is utilized as an efficient tool for the local government to adjust land use. However, planned locations are facing disapproval from people who live near these planned sites because of environmental problems. The selection of these locations is normally based on the subjective opinion of decision-makers and is not supported by any scientific methods. Many researchers have applied Multi-Criteria Analysis (MCA) methods in which Analytic Hierarchy Process (AHP) is the most popular techniques in combination with Fuzzy set theory for the subject of rationality assessment of land use planning locations. In this research, the Fuzzy set theory and Analytic Network Process (ANP) multi-criteria-based technique were used for the assessment process. The Fuzzy Analytic Hierarchy Process was also utilized, and the output results from two methods were compared to extract the differences. The 20 planned landfills in Hung Ha district, Thai Binh province, Vietnam was selected as a case study. The comparison results indicate that there are different between weights computed by AHP and ANP methods and the assessment outputs produced from these two methods also slight differences. After evaluation of existing planned sites, some potential locations were suggested to the local government for possibility of land use planning adjusts.

Keywords: Analytic Hierarchy Process, Analytic Network Process, Fuzzy set theory, land use planning

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Authors: V. Bosilj Vuksic

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This paper aims to investigate business process management (BPM) maturity in Croatian companies. First, a brief literature review of the research field is given. Next, the results of empirical research are presented, analyzed and discussed. The results reveal that Croatian companies achieved the intermediate level of BPM maturity. The empirical evidence supports the proposed theoretical background. Furthermore, a case study approach was used to illustrate BPM adoption in a Croatian company at the upmost stage of BPM maturity. In practical terms, this case study identifies BPM maturity success factors that need to exist in order for a company to effectively adopt BPM.

Keywords: business process management, case study, Croatian companies, maturity, process performance index, questionnaire

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Authors: Young Jae Choung, Seoung Bum Kim

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Statistical Process Control (SPC) is a popular technique for process monitoring. A widely used tool in SPC is a control chart, which is used to detect the abnormal status of a process and maintain the controlled status of the process. Traditional control charts, such as Hotelling’s T2 control chart, are effective techniques to detect abnormal observations and monitor processes. However, many complicated manufacturing systems exhibit nonlinearity because of the different demands of the market. In this case, the unregulated use of a traditional linear modeling approach may not be effective. In reality, many industrial processes contain the nonlinear and time-varying properties because of the fluctuation of process raw materials, slowing shift of the set points, aging of the main process components, seasoning effects, and catalyst deactivation. The use of traditional SPC techniques with time-varying data will degrade the performance of the monitoring scheme. To address these issues, in the present study, we propose a parameterless self-organizing map (PLSOM)-based control chart. The PLSOM-based control chart not only can manage a situation where the distribution or parameter of the target observations changes, but also address the nonlinearity of modern manufacturing systems. The control limits of the proposed PLSOM chart are established by estimating the empirical level of significance on the percentile using a bootstrap method. Experimental results with simulated data and actual process data from a thin-film transistor-liquid crystal display process demonstrated the effectiveness and usefulness of the proposed chart.

Keywords: control chart, parameter-less self-organizing map, self-organizing map, time-varying property

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Authors: Bahar Ayhan

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The present paper is concerned with the numerical modeling of the inelastic behavior of the anisotropically damaged ductile materials, which are based on a generalized macroscopic theory within the framework of continuum damage mechanics. Kinematic decomposition of the strain rates into elastic, plastic and damage parts is basis for accomplishing the structure of continuum theory. The evolution of the damage strain rate tensor is detailed with the consideration of anisotropic effects. Helmholtz free energy functions are constructed separately for the elastic and inelastic behaviors in order to be able to address the plastic and damage process. Additionally, the constitutive structure, which is based on the standard dissipative material approach, is elaborated with stress tensor, a yield criterion for plasticity and a fracture criterion for damage besides the potential functions of each inelastic phenomenon. The finite element method is used to approximate the linearized variational problem. Stress and strain outcomes are solved by using the numerical integration algorithm based on operator split methodology with a plastic and damage (multiplicator) variable separately. Numerical simulations are proposed in order to demonstrate the efficiency of the formulation by comparing the examples in the literature.

Keywords: anisotropic damage, finite element method, plasticity, coupling

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Authors: Juliette Harper, Yu Yang

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Biofuels have gained significant attention recently due to the new regulations and agreements regarding fossil fuels and greenhouse gases being made by countries around the globe. One of the most common types of biofuels is biodiesel, primarily made via the transesterification reaction. We model this nonlinear process in MATLAB using the standard kinetic equations. Then, a nonlinear Model predictive control (NMPC) was developed to regulate this process due to its capability to handle process constraints. The feeding flow uncertainty and kinetic disturbances are further incorporated in the model to capture the real-world operating conditions. The simulation results will show that the proposed NMPC can guarantee the final composition of fatty acid methyl esters (FAME) above the target threshold with a high chance by adjusting the process temperature and flowrate. This research will allow further understanding of NMPC under uncertainties and how to design the computational strategy for larger process with more variables.

Keywords: NMPC, biodiesel, uncertainties, nonlinear, MATLAB

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Authors: Galatee Levadoux, Trevor Benson, Chris Worrall

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With the rise of public awareness on climate change comes an increasing demand for renewable sources of energy. As a result, the wind power sector is striving to manufacture longer, more efficient and reliable wind turbine blades. Currently, one of the leading causes of blade failure in service is improper cure of the resin during manufacture. The infusion process creating the main part of the composite blade structure remains a critical step that is yet to be monitored in real time. This stage consists of a viscous resin being drawn into a mould under vacuum, then undergoing a curing reaction until solidification. Successful infusion assumes the resin fills all the voids and cures completely. Given that the electrical properties of the resin change significantly during its solidification, both the filling of the mould and the curing reaction are susceptible to be followed using dieletrometry. However, industrially available dielectrics sensors are currently too small to monitor the entire surface of a wind turbine blade. The aim of the present research project is to scale up the dielectric sensor technology and develop a device able to monitor the manufacturing process of large composite structures, assessing the conformity of the blade before it even comes out of the mould. An array of flat copper wires acting as electrodes are embedded in a polymer matrix fixed in an infusion mould. A multi-frequency analysis from 1 Hz to 10 kHz is performed during the filling of the mould with an epoxy resin and the hardening of the said resin. By following the variations of the complex admittance Y*, the filling of the mould and curing process are monitored. Results are compared to numerical simulations of the sensor in order to validate a virtual cure-monitoring system. The results obtained by drawing glycerol on top of the copper sensor displayed a linear relation between the wetted length of the sensor and the complex admittance measured. Drawing epoxy resin on top of the sensor and letting it cure at room temperature for 24 hours has provided characteristic curves obtained when conventional interdigitated sensor are used to follow the same reaction. The response from the developed sensor has shown the different stages of the polymerization of the resin, validating the geometry of the prototype. The model created and analysed using COMSOL has shown that the dielectric cure process can be simulated, so long as a sufficient time and temperature dependent material properties can be determined. The model can be used to help design larger sensors suitable for use with full-sized blades. The preliminary results obtained with the sensor prototype indicate that the infusion and curing process of an epoxy resin can be followed with the chosen configuration on a scale of several decimeters. Further work is to be devoted to studying the influence of the sensor geometry and the infusion parameters on the results obtained. Ultimately, the aim is to develop a larger scale sensor able to monitor the flow and cure of large composite panels industrially.

Keywords: composite manufacture, dieletrometry, epoxy, resin infusion, wind turbine blades

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Authors: Hongyan Chen, Megan Jobson, Andrew J. Masters, Maria Gonzalez-Miquel, Simon Halstead, Mayri Diaz de Rienzo

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Ionic liquids offer excellent advantages over conventional solvents for industrial extraction of metals from aqueous solutions, where such extraction processes bring opportunities for recovery, reuse, and recycling of valuable resources and more sustainable production pathways. Recent research on the use of ionic liquids for extraction confirms their high selectivity and low volatility, but there is relatively little focus on how their properties can be best exploited in practice. This work addresses gaps in research on process modelling and simulation, to support development, design, and optimisation of these processes, focusing on the separation of the highly similar transition metals, cobalt, and nickel. The study exploits published experimental results, as well as new experimental results, relating to the separation of Co and Ni using trihexyl (tetradecyl) phosphonium chloride. This extraction agent is attractive because it is cheaper, more stable and less toxic than fluorinated hydrophobic ionic liquids. This process modelling work concerns selection and/or development of suitable models for the physical properties, distribution coefficients, for mass transfer phenomena, of the extractor unit and of the multi-stage extraction flowsheet. The distribution coefficient model for cobalt and HCl represents an anion exchange mechanism, supported by the literature and COSMO-RS calculations. Parameters of the distribution coefficient models are estimated by fitting the model to published experimental extraction equilibrium results. The mass transfer model applies Newman’s hard sphere model. Diffusion coefficients in the aqueous phase are obtained from the literature, while diffusion coefficients in the ionic liquid phase are fitted to dynamic experimental results. The mass transfer area is calculated from the surface to mean diameter of liquid droplets of the dispersed phase, estimated from the Weber number inside the extractor. New experiments measure the interfacial tension between the aqueous and ionic phases. The empirical models for predicting the density and viscosity of solutions under different metal loadings are also fitted to new experimental data. The extractor is modelled as a continuous stirred tank reactor with mass transfer between the two phases and perfect phase separation of the outlet flows. A multistage separation flowsheet simulation is set up to replicate a published experiment and compare model predictions with the experimental results. This simulation model is implemented in gPROMS software for dynamic process simulation. The results of single stage and multi-stage flowsheet simulations are shown to be in good agreement with the published experimental results. The estimated diffusion coefficient of cobalt in the ionic liquid phase is in reasonable agreement with published data for the diffusion coefficients of various metals in this ionic liquid. A sensitivity study with this simulation model demonstrates the usefulness of the models for process design. The simulation approach has potential to be extended to account for other metals, acids, and solvents for process development, design, and optimisation of extraction processes applying ionic liquids for metals separations, although a lack of experimental data is currently limiting the accuracy of models within the whole framework. Future work will focus on process development more generally and on extractive separation of rare earths using ionic liquids.

Keywords: distribution coefficient, mass transfer, COSMO-RS, flowsheet simulation, phosphonium

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Authors: M. Khorshed Alam, H. Takaba

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The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

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Authors: Mina Rabipour, Elena Pallaske, Floyd Hassenrück, Rocio Rebollido-Rios

Abstract:

Protein tyrosine kinases, including Lyn kinase of the Src family kinases (SFK), regulate cell proliferation, survival, and differentiation. Lyn kinase has been implicated in various cancers, positioning it as a promising therapeutic target. However, the conserved ATP-binding pocket across SFKs makes developing selective inhibitors challenging. This study aims to address this limitation by exploring the potential for allosteric modulation of Lyn kinase, focusing on how its structural dynamics and specific oncogenic mutations impact its conformation and function. To achieve this, we combined homology modeling, molecular dynamics simulations, and data science techniques to conduct microsecond-length simulations. Our approach allowed a detailed investigation into the interplay between Lyn’s catalytic and regulatory domains, identifying key conformational states involved in allosteric regulation. Additionally, we evaluated the structural effects of Dasatinib, a competitive inhibitor, and ATP binding on Lyn active conformation. Notably, our simulations show that cancer-related mutations, specifically I364L/N and E290D/K, shift Lyn toward an inactive conformation, contrasting with the active state of the wild-type protein. This may suggest how these mutations contribute to aberrant signaling in cancer cells. We conducted a dynamical network analysis to assess residue-residue interactions and the impact of mutations on the Lyn intramolecular network. This revealed significant disruptions due to mutations, especially in regions distant from the ATP-binding site. These disruptions suggest potential allosteric sites as therapeutic targets, offering an alternative strategy for Lyn inhibition with higher specificity and fewer off-target effects compared to ATP-competitive inhibitors. Our findings provide insights into Lyn kinase regulation and highlight allosteric sites as avenues for selective drug development. Targeting these sites may modulate Lyn activity in cancer cells, reducing toxicity and improving outcomes. Furthermore, our computational strategy offers a scalable approach for analyzing other SFK members or kinases with similar properties, facilitating the discovery of selective allosteric modulators and contributing to precise cancer therapies.

Keywords: lyn tyrosine kinase, mutation analysis, conformational changes, dynamic network analysis, allosteric modulation, targeted inhibition

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Authors: Shilpa Kumari, Ramakumar Jayachandran

Abstract:

Machining of aluminium extrusion profiles in the automotive industry has gained much interest in the last decade, particularly due to the higher utilization of aluminum profiles and the weight reduction benefits it brings. Milling is the most common material removal process, where the rotary milling cutter is moved against a workpiece. The physical contact of the milling cutter to the workpiece increases the friction between them, thereby affecting the longevity of the milling tool and also the surface finish of the workpiece. To minimise this issue, the milling process uses cutting fluids or emulsions; however, the use of emulsion in the process has a negative impact on the environment ( such as consumption of water, oils and the used emulsion needs to be treated before disposal) and also on the personal ( may cause respiratory problems, exposure to microbial toxins generated by bacteria in the emulsions on prolonged use) working close to the process. Furthermore, the workpiece also needs to be cleaned after the milling process, which is not adding value to the process, and the cleaning also disperses mist of emulsion in the working environment. Hydro Extrusion is committed to improving the performance of sustainability from its operations, and with the negative impact of using emulsion in the milling process, a new innovative process- Dry Milling was developed to minimise the impact the cutting fluid brings. In this paper, the authors present one application of dry milling in the machining of tensile specimens in the laboratory. Dry milling is an innovative milling process without the use of any cooling/lubrication and has several advantages. Several million tensile tests are carried out in extrusion laboratories worldwide with the wet milling process. The machining of tensile specimens has a significant impact on the reliability of test results. The paper presents the results for different 6xxx alloys with different wall thicknesses of the specimens, which were machined by both dry and wet milling processes. For both different 6xxx alloys and different wall thicknesses, mechanical properties were similar for samples milled using dry and wet milling. Several tensile specimens were prepared using both dry and wet milling to compare the results, and the outcome showed the dry milling process does not affect the reliability of tensile test results.

Keywords: dry milling, tensile testing, wet milling, 6xxx alloy

Procedia PDF Downloads 200

Authors: Gaoussou Doukoure Abdel Kader, Mnkandla Ernest

Abstract:

This research aims to investigate the usage of a personal software process oriented information system in order to facilitate the promotion of software quality and its improvement in organizations. In this light, at the term of a literature review on software quality and related concepts, the personal software process is discussed, more particularly in terms of software quality. Semi-structured interviews will be conducted with a team of software engineers on the first hand to establish a baseline on their understanding of what quality entails for them. The PSP methodology will then be presented to the engineers in its most basic aspects. The research will then proceed to practical case study where a PSP oriented information system is submitted to engineers for usage throughout their development process. Reports from the PSP information system as well as feedback from the engineers will be used in conjunction with the theoretical foundation to establish a PSP inspired framework for software quality promotion and improvement.

Keywords: information communication technology, personal software process, software quality, process quality, software engineering

Procedia PDF Downloads 497

Authors: Thee Chowwanonthapunya, Junhua Dong, Wei Ke

Abstract:

The atmospheres in many cities along the coastal lines in the world have been rapidly changed to coastal-industrial atmosphere. Hence, it is vital to investigate the corrosion behavior of steel exposed to this kind of environment. In this present study, Electrochemical Impedance Spectrography (EIS) and film thickness measurements were applied to monitor the corrosion behavior of weathering steel covered with a thin layer of the electrolyte in a wet-dry cyclic condition, simulating a coastal-industrial environment at 25 oC and 60 % RH. The results indicate that in all cycles, the corrosion rate increases during the drying process due to an increase in anion concentration and an acceleration of oxygen diffusion enhanced by the effect of the thinning out of the electrolyte. During the wet-dry cyclic corrosion test, the long-term corrosion behavior of this steel depends on the periods of exposure. Corrosion process is first accelerated and then decelerated. The decelerating corrosion process is contributed to the formation of the protective rust, favored by the wet-dry cycle and the acid regeneration process during the rusting process.

Keywords: atmospheric corrosion, EIS, low alloy, rust

Procedia PDF Downloads 449

Authors: Safa Boudhaouia, Mohamed Amen Gahbiche, Eliane Giraud, Wacef Ben Salem, Philippe Dal Santo

Abstract:

Multi-point forming (MPF) and asymmetric incremental forming (ISF) are two flexible processes for sheet metal manufacturing. To take advantages of these two techniques, a hybrid process has been developed: The Multipoint Incremental Forming (MPIF). This process accumulates at once the advantages of each of these last mentioned forming techniques, which makes it a very interesting and particularly an efficient process for single, small, and medium series production. In this paper, an experimental and a numerical investigation of this technique are presented. To highlight the flexibility of this process and its capacity to manufacture standard and complex shapes, several pieces were produced by using MPIF. The forming experiments are performed on a 3-axis CNC machine. Moreover, a numerical model of the MPIF process has been implemented in ABAQUS and the analysis showed a good agreement with experimental results in terms of deformed shape. Furthermore, the use of an elastomeric interpolator allows avoiding classical local defaults like dimples, which are generally caused by the asymmetric contact and also improves the distribution of residual strain. Future works will apply this approach to other alloys used in aeronautic or automotive applications.

Keywords: incremental forming, numerical simulation, MPIF, multipoint forming

Procedia PDF Downloads 358

Authors: Muhsin Kizhisseri, Jorg Schluter, Saleh Gharie

Abstract:

Atherosclerosis is the main reason of stroke, which is one of the deadliest diseases in the world. The carotid artery in the brain is the prominent location for atherosclerotic progression, which hinders the blood flow into the brain. The inclusion of computational fluid dynamics (CFD) into the diagnosis cycle to understand the hemodynamics of the patient-specific carotid artery can give insights into stroke prediction. Realistic outlet boundary conditions are an inevitable part of the numerical simulations, which is one of the major factors in determining the accuracy of the CFD results. The Windkessel model-based outlet boundary conditions can give more realistic characteristics of the distal vascular branches of the carotid artery, such as the resistance to the blood flow and compliance of the distal arterial walls. This study aims to find the most influential distal branches of the carotid artery by using the Windkessel model parameters in the outlet boundary conditions. The parametric study approach to Windkessel model parameters can include the geometrical features of the distal branches, such as radius and length. The incorporation of the variations of the geometrical features of the major distal branches such as the middle cerebral artery, anterior cerebral artery, and ophthalmic artery through the Windkessel model can aid in identifying the most influential distal branch in the carotid artery. The results from this study can help physicians and stroke neurologists to have a more detailed and accurate judgment of the patient's condition.

Keywords: stroke, carotid artery, computational fluid dynamics, patient-specific, Windkessel model, distal vascular branches

Procedia PDF Downloads 216

Authors: Tai Yuan Yu, Pei-Jen Wang

Abstract:

A simulation scheme of rotational motions for predictions of bump-type gas foil bearings operating at steady-state is proposed; and, the scheme is based on multi-physics coupling computer aided engineering packages modularized with computational fluid dynamic model and structure elasticity model to numerically solve the dynamic equation of motions of a hydrodynamic loaded shaft supported by an elastic bump foil. The bump foil is assumed to be modelled as infinite number of Hookean springs mounted on stiff wall. Hence, the top foil stiffness is constant on the periphery of the bearing housing. The hydrodynamic pressure generated by the air film lubrication transfers to the top foil and induces elastic deformation needed to be solved by a finite element method program, whereas the pressure profile applied on the top foil must be solved by a finite element method program based on Reynolds Equation in lubrication theory. As a result, the equation of motions for the bearing shaft are iteratively solved via coupling of the two finite element method programs simultaneously. In conclusion, the two-dimensional center trajectory of the shaft plus the deformation map on top foil at constant rotational speed are calculated for comparisons with the experimental results.

Keywords: computational fluid dynamics, fluid structure interaction multi-physics simulations, gas foil bearing, load capacity

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Authors: Baha-Aldeen S. Algmati, Ahmed R. Ballil

Abstract:

Multiphase flows occur widely in many engineering and industrial processes as well as in the environment we live in. In particular, bubbly flows are considered to be crucial phenomena in fluid flow applications and can be studied and analyzed experimentally, analytically, and computationally. In the present paper, the dynamic motion of an air bubble rising within a column of liquid is numerically simulated using an open-source CFD modeling tool 'OpenFOAM'. An interface tracking numerical algorithm called MULES algorithm, which is built-in OpenFOAM, is chosen to solve an appropriate mathematical model based on the volume of fluid (VOF) numerical method. The bubbles initially have a spherical shape and starting from rest in the stagnant column of liquid. The algorithm is initially verified against numerical results and is also validated against available experimental data. The comparison revealed that this algorithm provides results that are in a very good agreement with the 2D numerical data of other CFD codes. Also, the results of the bubble shape and terminal velocity obtained from the 3D numerical simulation showed a very good qualitative and quantitative agreement with the experimental data. The simulated rising bubbles yield a very small percentage of error in the bubble terminal velocity compared with the experimental data. The obtained results prove the capability of OpenFOAM as a powerful tool to predict the behavior of rising characteristics of the spherical bubbles in the stagnant column of liquid. This will pave the way for a deeper understanding of the phenomenon of the rise of bubbles in liquids.

Keywords: CFD simulations, multiphase flows, OpenFOAM, rise of bubble, volume of fluid method, VOF

Procedia PDF Downloads 125