Search results for: computational musicology

Authors: Melkamu Tadesse Getachew

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Intelligent control systems have revolutionized biomedical engineering, advancing research and enhancing medical practice. This review paper examines the impact of intelligent control on various aspects of biomedical engineering. It analyzes how these systems enhance precision and accuracy in biomedical instrumentation, improving diagnostics, monitoring, and treatment. Integration challenges are addressed, and potential solutions are proposed. The paper also investigates the optimization of drug delivery systems through intelligent control. It explores how intelligent systems contribute to precise dosing, targeted drug release, and personalized medicine. Challenges related to controlled drug release and patient variability are discussed, along with potential avenues for overcoming them. The comparison of algorithms used in intelligent control systems in biomedical control is also reviewed. The implications of intelligent control in computational and systems biology are explored, showcasing how these systems enable enhanced analysis and prediction of complex biological processes. Challenges such as interpretability, human-machine interaction, and machine reliability are examined, along with potential solutions. Intelligent control in biomedical engineering also plays a crucial role in risk management during surgical operations. This section demonstrates how intelligent systems improve patient safety and surgical outcomes when integrated into surgical robots, augmented reality, and preoperative planning. The challenges associated with these implementations and potential solutions are discussed in detail. In summary, this review paper comprehensively explores the widespread impact of intelligent control on biomedical engineering, showing the future of human health issues promising. It discusses application areas, challenges, and potential solutions, highlighting the transformative potential of these systems in advancing research and improving medical practice.

Keywords: Intelligent control systems, biomedical instrumentation, drug delivery systems, robotic surgical instruments, Computational monitoring and modeling

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Authors: Anika Chebrolu

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Mono-targeted drugs can be of limited efficacy against complex diseases. Recently, multi-target drug design has been approached as a promising tool to fight against these challenging diseases. However, the scope of current computational approaches for multi-target drug design is limited. DeepLig presents a de-novo drug discovery platform that uses reinforcement learning to generate and optimize novel, potent, and multitargeted drug candidates against protein targets. DeepLig’s model consists of two networks in interplay: a generative network and a predictive network. The generative network, a Stack- Augmented Recurrent Neural Network, utilizes a stack memory unit to remember and recognize molecular patterns when generating novel ligands from scratch. The generative network passes each newly created ligand to the predictive network, which then uses multiple Graph Attention Networks simultaneously to forecast the average binding affinity of the generated ligand towards multiple target proteins. With each iteration, given feedback from the predictive network, the generative network learns to optimize itself to create molecules with a higher average binding affinity towards multiple proteins. DeepLig was evaluated based on its ability to generate multi-target ligands against two distinct proteins, multi-target ligands against three distinct proteins, and multi-target ligands against two distinct binding pockets on the same protein. With each test case, DeepLig was able to create a library of valid, synthetically accessible, and novel molecules with optimal and equipotent binding energies. We propose that DeepLig provides an effective approach to design multi-targeted drug therapies that can potentially show higher success rates during in-vitro trials.

Keywords: drug design, multitargeticity, de-novo, reinforcement learning

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Authors: Farhat Imtiaz, Umar Farooq

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In this work, we developed a computational model to predict ply level failure in impacted composite laminates. Data obtained from physical testing from flat and round nose impacts of 8-, 16-, 24-ply laminates were considered. Routine inspections of the tested laminates were carried out to approximate ply by ply inflicted damage incurred. Plots consisting of load–time, load–deflection, and energy–time history were drawn to approximate the inflicted damages. Impact test generated unwanted data logged due to restrictions on testing and logging systems were also filtered. Conventional filters (built-in, statistical, and numerical) reliably predicted load thresholds for relatively thin laminates such as eight and sixteen ply panels. However, for relatively thick laminates such as twenty-four ply laminates impacted by flat nose impact generated clipped data which can just be de-noised using oscillatory algorithms. The literature search reveals that modern oscillatory data filtering and extrapolation algorithms have scarcely been utilized. This investigation reports applications of filtering and extrapolation of the clipped data utilising fast Fourier Convolution algorithm to predict load thresholds. Some of the results were related to the impact-induced damage areas identified with Ultrasonic C-scans and found to be in acceptable agreement. Based on consistent findings, utilizing of modern data filtering and extrapolation algorithms to data logged by the existing machines has efficiently enhanced data interpretations without resorting to extra resources. The algorithms could be useful for impact-induced damage approximations of similar cases.

Keywords: fibre reinforced laminates, fast Fourier algorithms, mechanical testing, data filtering and extrapolation

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Authors: Yuri Bizzoni, Marianne Reboul

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Our program compares French and Italian translations of Homer’s Odyssey, from the XVIth to the XXth century. We focus on the third point, showing how distributional semantics systems can be used both to improve alignment between different French translations as well as between the Greek text and a French translation. Although we focus on French examples, the techniques we display are completely language independent.

Keywords: classical receptions, computational linguistics, distributional semantics, Homeric poems, machine translation, translation studies, text alignment

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Authors: Yong Chen

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To understand the detailed molecular mechanisms of memory formation in engram cells is one of the most fundamental questions in neuroscience. Recent single-cell RNA-seq (scRNA-seq) and single-nucleus RNA-seq (snRNA-seq) techniques have allowed us to explore the sparsely activated engram ensembles, enabling access to the molecular mechanisms that underlie experience-dependent memory formation and consolidation. However, the absence of specific and powerful computational methods to detect memory-related genes (modules) and their regulatory relationships in the sc/snRNA-seq datasets has strictly limited the analysis of underlying mechanisms and memory coding principles in mammalian brains. Here, we present a deep-learning method named SCENTBOX, to detect memory-related gene modules and causal regulatory relationships among themfromsc/snRNA-seq datasets. SCENTBOX first constructs codifferential expression gene network (CEGN) from case versus control sc/snRNA-seq datasets. It then detects the highly correlated modules of differential expression genes (DEGs) in CEGN. The deep network embedding and attention-based convolutional neural network strategies are employed to precisely detect regulatory relationships among DEG genes in a module. We applied them on scRNA-seq datasets of TRAP; Ai14 mouse neurons with fear memory and detected not only known memory-related genes, but also the modules and potential causal regulations. Our results provided novel regulations within an interesting module, including Arc, Bdnf, Creb, Dusp1, Rgs4, and Btg2. Overall, our methods provide a general computational tool for processing sc/snRNA-seq data from case versus control studie and a systematic investigation of fear-memory-related gene modules.

Keywords: sc/snRNA-seq, memory formation, deep learning, gene module, causal inference

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Authors: Himanshu Shekhar Maharana, S. K .Dash

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Economic Load Dispatch (ELD) proves to be a vital optimization process in electric power system for allocating generation amongst various units to compute the cost of generation, the cost of emission involving global warming gases like sulphur dioxide, nitrous oxide and carbon monoxide etc. In this dissertation, we emphasize ramp rate constriction factor based particle swarm optimization (RRCPSO) for analyzing various performance objectives, namely cost of generation, cost of emission, and a dual objective function involving both these objectives through the experimental simulated results. A 6-unit 30 bus IEEE test case system has been utilized for simulating the results involving improved weight factor advanced ramp rate limit constraints for optimizing total cost of generation and emission. This method increases the tendency of particles to venture into the solution space to ameliorate their convergence rates. Earlier works through dispersed PSO (DPSO) and constriction factor based PSO (CPSO) give rise to comparatively higher computational time and less good optimal solution at par with current dissertation. This paper deals with ramp rate and constriction factor based well defined ramp rate PSO to compute various objectives namely cost, emission and total objective etc. and compares the result with DPSO and weight improved PSO (WIPSO) techniques illustrating lesser computational time and better optimal solution. 

Keywords: economic load dispatch (ELD), constriction factor based particle swarm optimization (CPSO), dispersed particle swarm optimization (DPSO), weight improved particle swarm optimization (WIPSO), ramp rate and constriction factor based particle swarm optimization (RRCPSO)

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Authors: Ivana R. Moser, Joao C. Souza

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Building fires are random phenomena that can be extremely violent, and safe evacuation of people is the most guaranteed tactic in saving lives. The correct evacuation of buildings, and other spaces occupied by people, means leaving the place in a short time and by the appropriate way. It depends on the perception of spaces by the individual, the architectural layout and the presence of appropriate routing systems. As historical buildings were constructed in other times, when, as in general, the current security requirements were not available yet, it is necessary to adapt these spaces to make them safe. Computer models of evacuation simulation are widely used tools for assessing the safety of people in a building or agglomeration sites and these are associated with the analysis of human behaviour, makes the results of emergency evacuation more correct and conclusive. The objective of this research is the performance evaluation of historical interest buildings, regarding the safe evacuation of people, through computer simulation, using PTV Viswalk software. The buildings objects of study are the Colégio Catarinense, centennial building, located in the city of Florianópolis, Santa Catarina / Brazil. The software used uses the variables of human behaviour, such as: avoid collision with other pedestrians and avoid obstacles. Scenarios were run on the three-dimensional models and the contribution to safety in risk situations was verified as an alternative measure, especially in the impossibility of applying those measures foreseen by the current fire safety codes in Brazil. The simulations verified the evacuation time in situations of normality and emergency situations, as well as indicate the bottlenecks and critical points of the studied buildings, to seek solutions to prevent and correct these undesirable events. It is understood that adopting an advanced computational performance-based approach promotes greater knowledge of the building and how people behave in these specific environments, in emergency situations.

Keywords: computer simulation, escape routes, fire safety, historic buildings, human behavior

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Authors: Sahithi Yarlagadda

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The design of antenna is constrained by mathematical and geometrical parameters. Though there are diverse antenna structures with wide range of feeds yet, there are many geometries to be tried, which cannot be customized into predefined computational methods. The antenna design and optimization qualify to apply evolutionary algorithmic approach since the antenna parameters weights dependent on geometric characteristics directly. The evolutionary algorithm can be explained simply for a given quality function to be maximized. We can randomly create a set of candidate solutions, elements of the function's domain, and apply the quality function as an abstract fitness measure. Based on this fitness, some of the better candidates are chosen to seed the next generation by applying recombination and permutation to them. In conventional approach, the quality function is unaltered for any iteration. But the antenna parameters and geometries are wide to fit into single function. So, the weight coefficients are obtained for all possible antenna electrical parameters and geometries; the variation is learnt by mining the data obtained for an optimized algorithm. The weight and covariant coefficients of corresponding parameters are logged for learning and future use as datasets. This paper drafts an approach to obtain the requirements to study and methodize the evolutionary approach to automated antenna design for our past work on Vivaldi antenna as test candidate. The antenna parameters like gain, directivity, etc. are directly caged by geometries, materials, and dimensions. The design equations are to be noted here and valuated for all possible conditions to get maxima and minima for given frequency band. The boundary conditions are thus obtained prior to implementation, easing the optimization. The implementation mainly aimed to study the practical computational, processing, and design complexities that incur while simulations. HFSS is chosen for simulations and results. MATLAB is used to generate the computations, combinations, and data logging. MATLAB is also used to apply machine learning algorithms and plotting the data to design the algorithm. The number of combinations is to be tested manually, so HFSS API is used to call HFSS functions from MATLAB itself. MATLAB parallel processing tool box is used to run multiple simulations in parallel. The aim is to develop an add-in to antenna design software like HFSS, CSTor, a standalone application to optimize pre-identified common parameters of wide range of antennas available. In this paper, we have used MATLAB to calculate Vivaldi antenna parameters like slot line characteristic impedance, impedance of stripline, slot line width, flare aperture size, dielectric and K means, and Hamming window are applied to obtain the best test parameters. HFSS API is used to calculate the radiation, bandwidth, directivity, and efficiency, and data is logged for applying the Evolutionary genetic algorithm in MATLAB. The paper demonstrates the computational weights and Machine Learning approach for automated antenna optimizing for Vivaldi antenna.

Keywords: machine learning, Vivaldi, evolutionary algorithm, genetic algorithm

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Authors: Yu-Wen Huang, Yi-Cheng Chiang

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With urban development, lots of buildings are built around the city. The buildings always affect the urban wind environment. The accelerative situation of wind caused of buildings often makes pedestrians uncomfortable, even causes the accidents and dangers. Factors influencing pedestrian level wind including atmospheric boundary layer, wind direction, wind velocity, planting, building volume, geometric shape of the buildings and adjacent interference effects, etc. Planting has many functions including scraping and slowing urban heat island effect, creating a good visual landscape, increasing urban green area and improve pedestrian level wind. On the other hand, urban square is an important space element supporting the entrance to buildings, city landmarks, and activity collections, etc. The appropriateness of urban square environment usually dominates its success. This research focuses on the effect of tree-planting on the wind environment of urban square. This research studied the square belt of Taichung City Hall. Taichung City Hall is a cuboid building with a large mass opening. The square belt connects the front square, the central opening and the back square. There is often wind draft on the square belt. This phenomenon decreases the activities on the squares. This research applies tree-planting to improve the wind environment and evaluate the effects of two types of planting configuration. The Computational Fluid Dynamics (CFD) simulation analysis and extensive field measurements are applied to explore the improve efficiency of planting configuration on wind environment. This research compares efficiencies of different kinds of planting configuration, including the clustering array configuration and the dispersion, and evaluates the efficiencies by the SET*.

Keywords: micro-climate, wind environment, planting configuration, comfortableness, computational fluid dynamics (CFD)

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Authors: Emily Kambalame

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Water distribution networks necessitate many investments for construction, prompting researchers to seek cost reduction and efficient design solutions. Optimization techniques are employed in this regard to address these challenges. In this context, the penalty-free multi-objective evolutionary algorithm (PFMOEA) coupled with pressure-dependent analysis (PDA) was utilized to develop a multi-objective evolutionary search for the optimization of water distribution systems (WDSs). The aim of this research was to find out if the computational efficiency of the PFMOEA for WDS optimization could be enhanced. This was done by applying real coding representation and retaining different percentages of feasible and infeasible solutions close to the Pareto front in the elitism step of the optimization. Two benchmark network problems, namely the Two-looped and Hanoi networks, were utilized in the study. A comparative analysis was then conducted to assess the performance of the real-coded PFMOEA in relation to other approaches described in the literature. The algorithm demonstrated competitive performance for the two benchmark networks by implementing real coding. The real-coded PFMOEA achieved the novel best-known solutions ($419,000 and $6.081 million) and a zero-pressure deficit for the two networks, requiring fewer function evaluations than the binary-coded PFMOEA. In previous PFMOEA studies, elitism applied a default retention of 30% of the least cost-feasible solutions while excluding all infeasible solutions. It was found in this study that by replacing 10% and 15% of the feasible solutions with infeasible ones that are close to the Pareto front with minimal pressure deficit violations, the computational efficiency of the PFMOEA was significantly enhanced. The configuration of 15% feasible and 15% infeasible solutions outperformed other retention allocations by identifying the optimal solution with the fewest function evaluation

Keywords: design optimization, multi-objective evolutionary, penalty-free, water distribution systems

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Authors: Stephanie Boue, Nicolas Sierro, Julia Hoeng, Manuel C. Peitsch

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Systems biology relies on large numbers of data points and sophisticated methods to extract biologically meaningful signal and mechanistic understanding. For example, analyses of transcriptomics and proteomics data enable to gain insights into the molecular differences in tissues exposed to diverse stimuli or test items. Whereas the interpretation of endpoints specifically measuring a mechanism is relatively straightforward, the interpretation of big data is more complex and would benefit from comparing results obtained with diverse analysis methods. The sbv IMPROVER project was created to implement solutions to verify systems biology data, methods, and conclusions. Computational challenges leveraging the wisdom of the crowd allow benchmarking methods for specific tasks, such as signature extraction and/or samples classification. Four challenges have already been successfully conducted and confirmed that the aggregation of predictions often leads to better results than individual predictions and that methods perform best in specific contexts. Whenever the scientific question of interest does not have a gold standard, but may greatly benefit from the scientific community to come together and discuss their approaches and results, datathons are set up. The inaugural sbv IMPROVER datathon was held in Singapore on 23-24 September 2016. It allowed bioinformaticians and data scientists to consolidate their ideas and work on the most promising methods as teams, after having initially reflected on the problem on their own. The outcome is a set of visualization and analysis methods that will be shared with the scientific community via the Garuda platform, an open connectivity platform that provides a framework to navigate through different applications, databases and services in biology and medicine. We will present the results we obtained when analyzing data with our network-based method, and introduce a datathon that will take place in Japan to encourage the analysis of the same datasets with other methods to allow for the consolidation of conclusions.

Keywords: big data interpretation, datathon, systems toxicology, verification

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Authors: Rohit Agarwal, Mrityunjay K. Singh, Soma Ghosh, Ramesh Shankar, Biswajit Ghosh, Vinay V. Mahashabde

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Thermo-mechanical treatment (TMT) of rebars is a critical process to impart sufficient strength and ductility to rebar. TMT rebars are produced by the Tempcore process, involves an 'in-line' heat treatment in which hot rolled bar (temperature is around 1080°C) is passed through water boxes where it is quenched under high pressure water jets (temperature is around 25°C). The quenching rate dictates composite structure consisting (four non-homogenously distributed phases of rebar microstructure) pearlite-ferrite, bainite, and tempered martensite (from core to rim). The ferrite and pearlite phases present at core induce ductility to rebar while martensitic rim induces appropriate strength. The TMT process is difficult to model as it brings multitude of complex physics such as heat transfer, highly turbulent fluid flow, multicomponent and multiphase flow present in the control volume. Additionally the presence of film boiling regime (above Leidenfrost point) due to steam formation adds complexity to domain. A coupled heat transfer and fluid flow model based on computational fluid dynamics (CFD) has been developed at product technology division of Tata Steel, India which efficiently predicts temperature profile and percentage martensite rim thickness of rebar during quenching process. The model has been validated with 16 mm rolling of New Bar mill (NBM) plant of Tata Steel Limited, India. Furthermore, based on the scenario analyses, optimal configuration of nozzles was found which helped in subsequent increase in rolling speed.

Keywords: boiling, critical heat flux, nozzles, thermo-mechanical treatment

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Authors: Deisy Becerra, Nicolas Rios, Miguel Asuaje

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The Electrical Submersible Pump (ESP) is one of the most artificial lifting methods used in the last years, which consists of a serial arrangement of centrifugal pumps. One of the main concerns when handling crude oil is the formation of O/W or W/O (oil/water or water/oil) emulsions inside the pump, due to the shear rate imparted and the presence of high molecular weight substances that act as natural surfactants. Therefore, it is important to perform an analysis of the flow patterns inside the pump to increase the percentage of oil recovered using the centrifugal force and the difference in density between the oil and the water to generate the separation of liquid phases. For this study, a Computational Fluid Dynamic (CFD) model was developed on STAR-CCM+ software based on 3D geometry of a Franklin Electric 4400 4' four-stage ESP. In this case, the modification of the last stage was carried out to improve the centrifugal effect inside the pump, and a perforated double tube was designed with three different holes configurations disposed at the outlet section, through which the cut water flows. The arrangement of holes used has different geometrical configurations such as circles, rectangles, and irregular shapes determined as grating around the tube. The two-phase flow was modeled using an Eulerian approach with the Volume of Fluid (VOF) method, which predicts the distribution and movement of larger interfaces in immiscible phases. Different water-oil compositions were evaluated, such as 70-30% v/v, 80-20% v/v and 90-10% v/v, respectively. Finally, greater recovery of oil was obtained. For the several compositions evaluated, the volumetric oil fraction was greater than 0.55 at the pump outlet. Similarly, it is possible to show an inversely proportional relationship between the Water/Oil rate (WOR) and the volumetric flow. The volumetric fractions evaluated, the oil flow increased approximately between 41%-10% for circular perforations and 49%-19% for rectangular shaped perforations, regarding the inlet flow. Besides, the elimination of the pump diffuser in the last stage of the pump reduced the head by approximately 20%.

Keywords: computational fluid dynamic, CFD, electrical submersible pump, ESP, two phase flow, volume of fluid, VOF, water/oil rate, WOR

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Authors: Sharfi Dirar, Shihab Elhaj, Ahmed El Fatih

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Computational fluid dynamics were used to simulate and study the heated water boiler tube for both normal and rifled tube with a refinement of the mesh to check the convergence. The operation condition was taken from GARRI power station and used in a boundary condition accordingly. The result indicates the rifled tube has higher heat transfer efficiency than the normal tube.

Keywords: boiler tube, convergence check, normal tube, rifled tube

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Authors: Aniketh Ravukutam, Rajath Rao M., Pradyumna S. A.

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In the past few decades there has been great advancement in use of aerodynamics in cars. Now its use has been evident from commercial cars to race cars for achieving higher speeds, stability and efficiency. This paper focusses on studying the effects of aerodynamics in Formula Student car. These cars weigh around 200kgs with an average speed of 60kmph. With increasing competition every year, developing a competitive car is a herculean task. The race track comprises mostly of tight corners and little or no straights thus testing the car’s cornering capabilities. Higher cornering speeds can be achieved by increasing traction at the tires. Studying the aerodynamics helps in achieving higher traction without much addition in overall weight of car. The main focus is to develop an aerodynamic package involving front wing, under tray and body to obtain an optimum value of down force. The initial process involves the detail study of geometrical constraints mentioned in the rule book and calculating the limiting value of drag as per the engine specifications. The successive steps involve conduction of various iterations in ANSYS for selection of airfoils, deciding the number of elements, designing the nose for low drag, channelizing the flow under the body and obtain an optimum value of down force within the limits defined in the initial process. The final step involves design of model using these results in Virtual environment called OptimumLap® for detailed study of performance with and without the presence of aerodynamics. The CFD analysis results showed an overall down force of 377.44N with a drag of 164.08N. The corresponding parameters of the last model were applied in OptimumLap® and an improvement of 3.5 seconds in lap times was observed.

Keywords: aerodynamics, formula student, traction, front wing, undertray, body, rule book, drag, down force, virtual environment, computational fluid dynamics (CFD)

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: Titus A. Beu

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

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

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Authors: Radoslaw Pytlak, Damian Suski

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The aim of the paper is to provide a computational tool for planning a haemodialysis process. It is shown that optimization methods can be used to obtain the most effective treatment focused on removing both urea and phosphorus during the process. In order to achieve that, the IV–compartment model of phosphorus kinetics is applied. This kinetics model takes into account a rebound phenomenon that can occur during haemodialysis and results in a hybrid model of the process. Furthermore, vector fields associated with the model equations are such that it is very likely that using the most intuitive objective functions in the planning problem could lead to solutions which include sliding motions. Therefore, building computational tools for solving the problem of planning a haemodialysis process has required constructing numerical algorithms for solving optimal control problems with hybrid systems. The paper concentrates on minimum time control of hybrid systems since this control objective is the most suitable for the haemodialysis process considered in the paper. The presented approach to optimal control problems with hybrid systems is different from the others in several aspects. First of all, it is assumed that a hybrid system can exhibit sliding modes. Secondly, the system’s motion on the switching surface is described by index 2 differential–algebraic equations, and that guarantees accurate tracking of the sliding motion surface. Thirdly, the gradients of the problem’s functionals are evaluated with the help of adjoint equations. The adjoint equations presented in the paper take into account sliding motion and exhibit jump conditions at transition times. The optimality conditions in the form of the weak maximum principle for optimal control problems with hybrid systems exhibiting sliding modes and with piecewise constant controls are stated. The presented sensitivity analysis can be used to construct globally convergent algorithms for solving considered problems. The paper presents numerical results of solving the haemodialysis planning problem.

Keywords: haemodialysis planning process, hybrid systems, optimal control, sliding motion

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Authors: Ali S. Gargoum

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Graphical modeling plays an important role in providing efficient probability calculations in high dimensional problems (computational efficiency). In this paper, we address one of such problems where we discuss fragmenting puff models and some distributional assumptions concerning models for the instantaneous, emission readings and for the fragmenting process. A graphical representation in terms of a junction tree of the conditional probability breakdown of puffs and puff fragments is proposed.

Keywords: graphical models, influence diagrams, junction trees, Bayesian nets

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Authors: Shankaran Sitarama

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New Product Development (NPD) is invariably a team effort and involves effective teamwork. NPD team has members from different disciplines coming together and working through the different phases all the way from conceptual design phase till the production and product roll out. Creativity and Innovation are some of the key factors of successful NPD. Team members going through the different phases of NPD interact and work closely yet challenge each other during the design phases to brainstorm on ideas and later converge to work together. These two traits require the teams to have a divergent and a convergent thinking simultaneously. There needs to be a good balance. The team dynamics invariably result in conflicts among team members. While some amount of conflict (ideational conflict) is desirable in NPD teams to be creative as a group, relational conflicts (or discords among members) could be detrimental to teamwork. Team communication truly reflect these tensions and team dynamics. In this research, team communication (emails) between the members of the NPD teams is considered for analysis. The email communication is processed through a semantic analysis algorithm (LSA) to analyze the content of communication and a semantic similarity analysis to arrive at a social network graph that depicts the communication amongst team members based on the content of communication. The amount of communication (content and not frequency of communication) defines the interaction strength between the members. Social network adjacency matrix is thus obtained for the team. Standard social network analysis techniques based on the Adjacency Matrix (AM) and Dichotomized Adjacency Matrix (DAM) based on network density yield network graphs and network metrics like centrality. The social network graphs are then rendered for visual representation using a Metric Multi-Dimensional Scaling (MMDS) algorithm for node placements and arcs connecting the nodes (representing team members) are drawn. The distance of the nodes in the placement represents the tie-strength between the members. Stronger tie-strengths render nodes closer. Overall visual representation of the social network graph provides a clear picture of the team’s interactions. This research reveals four distinct patterns of team interaction that are clearly identifiable in the visual representation of the social network graph and have a clearly defined computational scheme. The four computational patterns of team interaction defined are Central Member Pattern (CMP), Subgroup and Aloof member Pattern (SAP), Isolate Member Pattern (IMP), and Pendant Member Pattern (PMP). Each of these patterns has a team dynamics implication in terms of the conflict level in the team. For instance, Isolate member pattern, clearly points to a near break-down in communication with the member and hence a possible high conflict level, whereas the subgroup or aloof member pattern points to a non-uniform information flow in the team and some moderate level of conflict. These pattern classifications of teams are then compared and correlated to the real level of conflict in the teams as indicated by the team members through an elaborate self-evaluation, team reflection, feedback form and results show a good correlation.

Keywords: team dynamics, team communication, team interactions, social network analysis, sna, new product development, latent semantic analysis, LSA, NPD teams

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Authors: Khairil I. Othman, Mahfuzah Mahayaddin, Zarina Bibi Ibrahim

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We develop and demonstrate a computationally efficient numerical technique to solve first order stiff differential equations. This technique is based on block method whereby three approximate points are calculated. The Cholistani of varied step sizes are presented in divided difference form. Stability regions of the formulae are briefly discussed in this paper. Numerical results show that this block method perform very well compared to existing methods.

Keywords: block method, divided difference, stiff, computational

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Authors: Sung-Jun Yoo, Kazuhide Ito

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In this study, a comprehensive computer simulated person (CSP) that integrates computational human model (virtual manikin) and respiratory tract model (virtual airway), was applied for estimation of indoor environmental quality. Moreover, an inclusive prediction method was established by integrating computational fluid dynamics (CFD) analysis with advanced CSP which is combined with physiologically-based pharmacokinetic (PBPK) model, unsteady thermoregulation model for analysis targeting micro-climate around human body and respiratory area with high accuracy. This comprehensive method can estimate not only the contaminant inhalation but also constant interaction in the contaminant transfer between indoor spaces, i.e., a target area for indoor air quality (IAQ) assessment, and respiratory zone for health risk assessment. This study focused on the usage of the CSP as an air/thermal quality sensor in indoors, which means the application of comprehensive model for assessment of IAQ and thermal environmental quality. Demonstrative analysis was performed in order to examine the applicability of the comprehensive model to the heating, ventilation, air conditioning (HVAC) control scheme. CSP was located at the center of the simple model room which has dimension of 3m×3m×3m. Formaldehyde which is generated from floor material was assumed as a target contaminant, and flow field, sensible/latent heat and contaminant transfer analysis in indoor space were conducted by using CFD simulation coupled with CSP. In this analysis, thermal comfort was evaluated by thermoregulatory analysis, and respiratory exposure risks represented by adsorption flux/concentration at airway wall surface were estimated by PBPK-CFD hybrid analysis. These Analysis results concerning IAQ and thermal comfort will be fed back to the HVAC control and could be used to find a suitable ventilation rate and energy requirement for air conditioning system.

Keywords: CFD simulation, computer simulated person, HVAC control, indoor environmental quality

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Authors: Deboraj Muchahary, Amlan Deep Borah Abir J. Mondal, Alak Majumder

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A discrete cosine transform (DCT) is described and a technique to compute it using fast Fourier transform (FFT) is developed. In this work, DCT of a finite length sequence is obtained by incorporating CORDIC methodology in radix-2 FFT algorithm. The proposed methodology is simple to comprehend and maintains a regular structure, thereby reducing computational complexity. DCTs are used extensively in the area of digital processing for the purpose of pattern recognition. So the efficient computation of DCT maintaining a transparent design flow is highly solicited.

Keywords: DCT, DFT, CORDIC, FFT

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Authors: Julia Zimmerman, Gaurav Savant

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This study aims to evaluate the efficacy of the U.S. Army Corp of Engineers’ River Analysis System (HEC-RAS) application to modeling the hydraulics of estuaries. HEC-RAS has been broadly used for a variety of riverine applications. However, it has not been widely applied to the study of circulation in estuaries. This report details the model development and validation of a combined 1D/2D unsteady flow hydraulic model using HEC-RAS for estuaries and they are associated with tidally influenced rivers. Two estuaries, Galveston Bay and Delaware Bay, were used as case studies. Galveston Bay, a bar-built, vertically mixed estuary, was modeled for the 2005 calendar year. Delaware Bay, a drowned river valley estuary, was modeled from October 22, 2019, to November 5, 2019. Water surface elevation was used to validate both models by comparing simulation results to NOAA’s Center for Operational Oceanographic Products and Services (CO-OPS) gauge data. Simulations were run using the Diffusion Wave Equations (DW), the Shallow Water Equations, Eulerian-Lagrangian Method (SWE-ELM), and the Shallow Water Equations Eulerian Method (SWE-EM) and compared for both accuracy and computational resources required. In general, the Diffusion Wave Equations results were found to be comparable to the two Shallow Water equations sets while requiring less computational power. The 1D/2D combined approach was valid for study areas within the 2D flow area, with the 1D flow serving mainly as an inflow boundary condition. Within the Delaware Bay estuary, the HEC-RAS DW model ran in 22 minutes and had an average R² value of 0.94 within the 2-D mesh. The Galveston Bay HEC-RAS DW ran in 6 hours and 47 minutes and had an average R² value of 0.83 within the 2-D mesh. The longer run time and lower R² for Galveston Bay can be attributed to the increased length of the time frame modeled and the greater complexity of the estuarine system. The models did not accurately capture tidal effects within the 1D flow area.

Keywords: Delaware bay, estuarine hydraulics, Galveston bay, HEC-RAS, one-dimensional modeling, two-dimensional modeling

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Authors: Leon Mishnaevsky Jr., Gaoming Dai

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3D numerical simulations of fatigue damage of multiscale fiber reinforced polymer composites with secondary nanoclay reinforcement are carried out. Macro-micro FE models of the multiscale composites are generated automatically using Python based software. The effect of the nanoclay reinforcement (localized in the fiber/matrix interface (fiber sizing) and distributed throughout the matrix) on the crack path, damage mechanisms and fatigue behavior is investigated in numerical experiments.

Keywords: computational mechanics, fatigue, nanocomposites, composites

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Authors: H. Daaou Nedjari, O. Guerri, M. Saighi

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A numerical study was conducted to optimize the positioning of wind turbines over complex terrains. Thus, a two-dimensional disk model was used to calculate the flow velocity deficit in wind farms for both flat and complex configurations. The wind turbine wake was assessed using the hybrid methods that combine CFD (Computational Fluid Dynamics) with the actuator disc model. The wind turbine rotor has been defined with a thrust force, coupled with the Navier-Stokes equations that were resolved by an open source computational code (Code_Saturne V3.0 developed by EDF) The simulations were conducted in atmospheric boundary layer condition considering a two-dimensional region located at the north of Algeria at 36.74°N longitude, 02.97°E latitude. The topography elevation values were collected according to a longitudinal direction of 1km downwind. The wind turbine sited over topography was simulated for different elevation variations. The main of this study is to determine the topography effect on the behavior of wind farm wake flow. For this, the wake model applied in complex terrain needs to selects the singularity effects of topography on the vertical wind flow without rotor disc first. This step allows to determine the existence of mixing scales and friction forces zone near the ground. So, according to the ground relief the wind flow waS disturbed by turbulence and a significant speed variation. Thus, the singularities of the velocity field were thoroughly collected and thrust coefficient Ct was calculated using the specific speed. In addition, to evaluate the land effect on the wake shape, the flow field was also simulated considering different rotor hub heights. Indeed, the distance between the ground and the hub height of turbine (Hhub) was tested in a flat terrain for different locations as Hhub=1.125D, Hhub = 1.5D and Hhub=2D (D is rotor diameter) considering a roughness value of z0=0.01m. This study has demonstrated that topographical farm induce a significant effect on wind turbines wakes, compared to that on flat terrain.

Keywords: CFD, wind turbine wake, k-epsilon model, turbulence, complex topography

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Authors: Varun K, Pramod B. Balareddy

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Estimation of wind forces plays a significant role in the in the design of large antenna parabolic reflectors. Reflector surface accuracies are very sensitive to the gain of the antenna system at higher frequencies. Hence accurate estimation of wind forces becomes important, which is primary input for design and analysis of the reflector system. In the present work, numerical simulation of wind flow using Computational Fluid Dynamics (CFD) software is used to investigate the external pressure coefficients. An extensive comparative study has been made between the CFD results and the published wind tunnel data for different wind angle of attacks (α) acting over concave to convex surfaces respectively. Flow simulations using CFD are carried out to estimate the coefficients of Drag, Lift and Moment for the parabolic reflector. Coefficients of pressures (Cp) over the front and the rear face of the reflector are extracted over surface of the reflector to study the net pressure variations. These resultant pressure variations are compared with the published wind tunnel data for different angle of attacks. It was observed from the CFD simulations, both convex and concave face of reflector system experience a band of pressure variations for the positive and negative angle of attacks respectively. In the published wind tunnel data, Pressure variations over convex surfaces are assumed to be uniform and vice versa. Chordwise and spanwise pressure variations were calculated and compared with the published experimental data. In the present work, it was observed that the maximum pressure coefficients for α ranging from +30° to -90° and α=+90° was lower. For α ranging from +45° to +75°, maximum pressure coefficients were higher as compared to wind tunnel data. This variation is due to non-uniform pressure distribution observed over front and back faces of reflector. Variations in Cd, Cl and Cm over α=+90° to α=-90° was in close resemblance with the experimental data.

Keywords: angle of attack, drag coefficient, lift coefficient, pressure coefficient

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L. were in-silico screened using molecular docking and pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect on the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer's therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interaction stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is a spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries toward the rational development of potent anti-Alzheimer agents.

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

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Authors: T. Praveenkumar, Kulpreet Singh, Divy Bhanpuriya, M. Saimurugan

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This study analysed the classification accuracy for gearbox faults using Machine Learning Techniques. Gearboxes are widely used for mechanical power transmission in rotating machines. Its rotating components such as bearings, gears, and shafts tend to wear due to prolonged usage, causing fluctuating vibrations. Increasing the dependability of mechanical components like a gearbox is hampered by their sealed design, which makes visual inspection difficult. One way of detecting impending failure is to detect a change in the vibration signature. The current study proposes various machine learning algorithms, with aid of these vibration signals for obtaining the fault classification accuracy of an automotive 4-Speed synchromesh gearbox. Experimental data in the form of vibration signals were acquired from a 4-Speed synchromesh gearbox using Data Acquisition System (DAQs). Statistical features were extracted from the acquired vibration signal under various operating conditions. Then the extracted features were given as input to the algorithms for fault classification. Supervised Machine Learning algorithms such as Support Vector Machines (SVM) and unsupervised algorithms such as Deep Feed Forward Neural Network (DFFNN), Deep Belief Networks (DBN) algorithms are used for fault classification. The fusion of DBN & DFFNN classifiers were architected to further enhance the classification accuracy and to reduce the computational complexity. The fault classification accuracy for each algorithm was thoroughly studied, tabulated, and graphically analysed for fused and individual algorithms. In conclusion, the fusion of DBN and DFFNN algorithm yielded the better classification accuracy and was selected for fault detection due to its faster computational processing and greater efficiency.

Keywords: deep belief networks, DBN, deep feed forward neural network, DFFNN, fault diagnosis, fusion of algorithm, vibration signal

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Authors: Heval Serhat Uluk, Sam M. Dakka, Kuldeep Singh, Richard Jefferson-Loveday

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The carbon footprint of the aviation sector in total measured 3.8% in 2017, and it is expected to triple by 2050. New combustion approaches and fuel types are necessary to prevent this. This paper will focus on using propane, methane, and hydrogen as fuel replacements for kerosene and implement a trapped vortex combustor design to increase efficiency. Reacting simulations were conducted for axisymmetric trapped vortex combustor to investigate the static pressure drop, combustion efficiency and pattern factor for various cavity aspect ratios for 0.3, 0.6 and 1 and air mass flow rates for 14 m/s, 28 m/s and 42 m/s. Propane, methane and hydrogen are used as alternative fuels. The combustion model was anchored based on swirl flame configuration with an emphasis on high fidelity of boundary conditions with favorable results of eddy dissipation model implementation. Reynolds Averaged Navier Stokes (RANS) k-ε model turbulence model for the validation effort was used for turbulence modelling. A grid independence study was conducted for the three-dimensional model to reduce computational time. Preliminary results for 24 m/s air mass flow rate provided a close temperature profile inside the cavity relative to the experimental study. The investigation will be carried out on the effect of air mass flow rates and cavity aspect ratio on the combustion efficiency, pattern factor and static pressure drop in the combustor. A comparison study among pure methane, propane and hydrogen will be conducted to investigate their suitability for trapped vortex combustors and conclude their advantages and disadvantages as a fuel replacement. Therefore, the study will be one of the milestones to achieving 2050 zero carbon emissions or reducing carbon emissions.

Keywords: computational fluid dynamics, aerodynamic, aerospace, propulsion, trapped vortex combustor

Procedia PDF Downloads 67