Search results for: computational simulation

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

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

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

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

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

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

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Authors: Subir S. Rao

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

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

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Authors: Carmel Sofer, Dan Vilenchik, Ron Dotsch, Galia Avidan

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Studies investigating emotional facial expressions typically reveal consensus among observes regarding the meaning of basic expressions, whose number ranges between 6 to 15 emotional states. Given this limited number of discrete expressions, how is it that the human vocabulary of emotional states is so rich? The present study argues that perceivers use sequences of these discrete expressions as the basis for a much richer vocabulary of emotional states. Such mechanisms, in which a relatively small number of basic components is expanded to a much larger number of possible combinations of meanings, exist in other human communications modalities, such as spoken language and music. In these modalities, letters and notes, which serve as basic components of spoken language and music respectively, are temporally linked, resulting in the richness of expressions. In the current study, in each trial participants were presented with sequences of two images containing facial expression in different combinations sampled out of the eight static basic expressions (total 64; 8X8). In each trial, using single word participants were required to judge the 'state of mind' portrayed by the person whose face was presented. Utilizing word embedding methods (Global Vectors for Word Representation), employed in the field of Natural Language Processing, and relying on machine learning computational methods, it was found that the perceived meanings of the sequences of facial expressions were a weighted average of the single expressions comprising them, resulting in 22 new emotional states, in addition to the eight, classic basic expressions. An interaction between the first and the second expression in each sequence indicated that every single facial expression modulated the effect of the other facial expression thus leading to a different interpretation ascribed to the sequence as a whole. These findings suggest that the vocabulary of emotional states conveyed by facial expressions is not restricted to the (small) number of discrete facial expressions. Rather, the vocabulary is rich, as it results from combinations of these expressions. In addition, present research suggests that using word embedding in social perception studies, can be a powerful, accurate and efficient tool, to capture explicit and implicit perceptions and intentions. Acknowledgment: The study was supported by a grant from the Ministry of Defense in Israel to GA and CS. CS is also supported by the ABC initiative in Ben-Gurion University of the Negev.

Keywords: Glove, face perception, facial expression perception. , facial expression production, machine learning, word embedding, word2vec

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Authors: Piotr J. Skusiewicz, Johnathan Saul, Ijhar Rusli, Svetlana Aleksandrova, Stephen. F. Benjamin, Miroslaw Gall, Steve Pierson, Carol A. Roberts

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The application of turbocharging in automotive engines leads to swirling flow entering the catalyst. The behaviour of this type of flow within the catalyst has yet to be adequately documented. This work discusses the effect of swirling flow on the flow distribution in automotive exhaust catalysts. Compressed air supplied to a moving-block swirl generator allowed for swirling flow with variable intensities to be generated. Swirl intensities were measured at the swirl generator outlet using single-sensor hot-wire probes. The swirling flow was fed into diffusers with total angles of 10°, 30° and 180°. Downstream of the diffusers, a wash-coated diesel oxidation catalyst (DOC) of length 143.8 mm, diameter 76.2 mm and nominal cell density of 400 cpsi was fitted. Velocity profiles were measured at the outlet sleeve about 30 mm downstream of the monolith outlet using single-sensor hot-wire probes. Wall static pressure was recorded using a multi-tube manometer connected to pressure taps positioned along the diffuser walls. The results show that as swirl is increased, more of the flow is directed towards the diffuser walls. The velocity decreases around the centre-line and maximum velocities are observed close to the outer radius of the monolith for all flow rates. At the maximum swirl intensity, reversed flow was recorded near the centre of the monolith. Wall static pressure measurements in the 180° diffuser indicated no pressure recovery as the flow enters the diffuser. This is indicative of flow separation at the inlet to the diffuser. To gain insight into the flow structure, CFD simulations have been performed for the 180° diffuser for a flow rate of 63 g/s. The geometry of the model consists of the complete assembly from the upstream swirl generator to the outlet sleeve. Modelling of the flow in the monolith was achieved using the porous medium approach, where the monolith with parallel flow channels is modelled as a porous medium that resists the flow. A reasonably good agreement was achieved between the experimental and CFD results downstream of the monolith. The CFD simulations allowed visualisation of the separation zones and central toroidal recirculation zones that occur within the expansion region at certain swirl intensities which are highlighted.

Keywords: catalyst, computational fluid dynamics, diffuser, hot-wire anemometry, swirling flow

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Authors: Peter C. St. John, Michael F. Crowley, Yannick J. Bomble

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Production of chemicals from engineered organisms in a batch culture typically involves a trade-off between productivity, yield, and titer. However, strategies for strain design typically involve designing mutations to achieve the highest yield possible while maintaining growth viability. Such approaches tend to follow the principle of designing static networks with minimum metabolic functionality to achieve desired yields. While these methods are computationally tractable, optimum productivity is likely achieved by a dynamic strategy, in which intracellular fluxes change their distribution over time. One can use multi-stage fermentations to increase either productivity or yield. Such strategies would range from simple manipulations (aerobic growth phase, anaerobic production phase), to more complex genetic toggle switches. Additionally, some computational methods can also be developed to aid in optimizing two-stage fermentation systems. One can assume an initial control strategy (i.e., a single reaction target) in maximizing productivity - but it is unclear how close this productivity would come to a global optimum. The calculation of maximum theoretical yield in metabolic engineering can help guide strain and pathway selection for static strain design efforts. Here, we present a method for the calculation of a maximum theoretical productivity of a batch culture system. This method follows the traditional assumptions of dynamic flux balance analysis: that internal metabolite fluxes are governed by a pseudo-steady state and external metabolite fluxes are represented by dynamic system including Michealis-Menten or hill-type regulation. The productivity optimization is achieved via dynamic programming, and accounts explicitly for an arbitrary number of fermentation stages and flux variable changes. We have applied our method to succinate production in two common microbial hosts: E. coli and A. succinogenes. The method can be further extended to calculate the complete productivity versus yield Pareto surface. Our results demonstrate that nearly optimal yields and productivities can indeed be achieved with only two discrete flux stages.

Keywords: A. succinogenes, E. coli, metabolic engineering, metabolite fluxes, multi-stage fermentations, succinate

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Authors: Cagri Mollamahmutoglu, Aykut Levent, Ali Mercan

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Micro-beams are one of the most common components of Nano-Electromechanical Systems (NEMS) and Micro Electromechanical Systems (MEMS). For this reason, static bending, buckling, and free vibration analysis of micro-beams have been the subject of many studies. In addition, micro-beams restrained with elastic type foundations have been of particular interest. In the analysis of microstructures, closed-form solutions are proposed when available, but most of the time solutions are based on numerical methods due to the complex nature of the resulting differential equations. Thus, a robust and efficient solution method has great importance. In this study, a mixed finite element formulation is obtained for a functionally graded Timoshenko micro-beam resting on two-parameter elastic foundation. In the formulation modified couple stress theory is utilized for the micro-scale effects. The equation of motion and boundary conditions are derived according to Hamilton’s principle. A functional, derived through a scientific procedure based on Gateaux Differential, is proposed for the bending and buckling analysis which is equivalent to the governing equations and boundary conditions. Most important advantage of the formulation is that the mixed finite element formulation allows usage of C₀ type continuous shape functions. Thus shear-locking is avoided in a built-in manner. Also, element matrices are sparsely populated and can be easily calculated with closed-form integration. In this framework results concerning the effects of micro-scale length parameter, power-law parameter, aspect ratio and coefficients of partially or fully continuous elastic foundation over the static bending, buckling, and free vibration response of FG-micro-beam under various boundary conditions are presented and compared with existing literature. Performance characteristics of the presented formulation were evaluated concerning other numerical methods such as generalized differential quadrature method (GDQM). It is found that with less computational burden similar convergence characteristics were obtained. Moreover, formulation also includes a direct calculation of the micro-scale related contributions to the structural response as well.

Keywords: micro-beam, functionally graded materials, two-paramater elastic foundation, mixed finite element method

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

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

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

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Authors: Nangialai Yousufzai, Eysosiyas Etana, Ikuo Sugiyama

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

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

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

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

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

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

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

Keywords: mussel, spermatozoa, sperm motility, millimeter waves

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Authors: Fikret Yalcinkaya, Hamza Unsal

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To understand how neurons work, it is required to combine experimental studies on neural science with numerical simulations of neuron models in a computer environment. In this regard, the simplicity and applicability of spiking neuron modeling functions have been of great interest in computational neuron science and numerical neuroscience in recent years. Spiking neuron models can be classified by exhibiting various neuronal behaviors, such as spiking and bursting. These classifications are important for researchers working on theoretical neuroscience. In this paper, three different spiking neuron models; Izhikevich, Adaptive Exponential Integrate Fire (AEIF) and Hindmarsh Rose (HR), which are based on first order differential equations, are discussed and compared. First, the physical meanings, derivatives, and differential equations of each model are provided and simulated in the Matlab environment. Then, by selecting appropriate parameters, the models were visually examined in the Matlab environment and it was aimed to demonstrate which model can simulate well-known biological neuron behaviours such as Tonic Spiking, Tonic Bursting, Mixed Mode Firing, Spike Frequency Adaptation, Resonator and Integrator. As a result, the Izhikevich model has been shown to perform Regular Spiking, Continuous Explosion, Intrinsically Bursting, Thalmo Cortical, Low-Threshold Spiking and Resonator. The Adaptive Exponential Integrate Fire model has been able to produce firing patterns such as Regular Ignition, Adaptive Ignition, Initially Explosive Ignition, Regular Explosive Ignition, Delayed Ignition, Delayed Regular Explosive Ignition, Temporary Ignition and Irregular Ignition. The Hindmarsh Rose model showed three different dynamic neuron behaviours; Spike, Burst and Chaotic. From these results, the Izhikevich cell model may be preferred due to its ability to reflect the true behavior of the nerve cell, the ability to produce different types of spikes, and the suitability for use in larger scale brain models. The most important reason for choosing the Adaptive Exponential Integrate Fire model is that it can create rich ignition patterns with fewer parameters. The chaotic behaviours of the Hindmarsh Rose neuron model, like some chaotic systems, is thought to be used in many scientific and engineering applications such as physics, secure communication and signal processing.

Keywords: Izhikevich, adaptive exponential integrate fire, Hindmarsh Rose, biological neuron behaviours, spiking neuron models

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

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

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

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Authors: Yemane Hailu Fissuh, Zhongzhan Zhang

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

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

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Authors: Marcio Freire Cruz, Naoaki Ono, Shigehiko Kanaya, Carlos Arthur Mattos Teixeira Cavalcante

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The systems that record patient care information, known as Electronic Medical Record (EMR) and those that monitor vital signs of patients, such as heart rate, body temperature, and blood pressure have been extremely valuable for the effectiveness of the patient’s treatment. Several kinds of research have been using data from EMRs and vital signs of patients to predict illnesses. Among them, we highlight those that intend to predict, classify, or, at least identify patterns, of sepsis illness in patients under vital signs monitoring. Sepsis is an organic dysfunction caused by a dysregulated patient's response to an infection that affects millions of people worldwide. Early detection of sepsis is expected to provide a significant improvement in its treatment. Preceding works usually combined medical, statistical, mathematical and computational models to develop detection methods for early prediction, getting higher accuracies, and using the smallest number of variables. Among other techniques, we could find researches using survival analysis, specialist systems, machine learning and deep learning that reached great results. In our research, patients are modeled as points moving each hour in an n-dimensional space where n is the number of vital signs (variables). These points can reach a sepsis target point after some time. For now, the sepsis target point was calculated using the median of all patients’ variables on the sepsis onset. From these points, we calculate for each hour the position vector, the first derivative (velocity vector) and the second derivative (acceleration vector) of the variables to evaluate their behavior. And we construct a prediction model based on a Long Short-Term Memory (LSTM) Network, including these derivatives as explanatory variables. The accuracy of the prediction 6 hours before the time of sepsis, considering only the vital signs reached 83.24% and by including the vectors position, speed, and acceleration, we obtained 94.96%. The data are being collected from Medical Information Mart for Intensive Care (MIMIC) Database, a public database that contains vital signs, laboratory test results, observations, notes, and so on, from more than 60.000 patients.

Keywords: dynamic analysis, long short-term memory, prediction, sepsis

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Authors: Owonikoko Abayomi Dele

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

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

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Authors: Dmitry Lukyanov, Sergey Shevchenko, Alexander Kukaev

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Modern MEMS gyroscopes have strengthened their position in motion control systems and have led to the creation of tactical grade sensors (better than 15 deg/h). This was achieved by virtue of the success in micro- and nanotechnology development, cooperation among international experts and the experience gained in the mass production of MEMS gyros. This production is knowledge-intensive, often unique and, therefore, difficult to develop, especially due to the use of 3D-technology. The latter is usually associated with manufacturing of inertial masses and their elastic suspension, which determines the vibration and shock resistance of gyros. Today, consumers developing highly dynamic objects or objects working under extreme conditions require the gyro shock resistance of up to 65 000 g and the measurement range of more than 10 000 deg/s. Such characteristics can be achieved by solid-state gyroscopes (SSG) without inertial masses or elastic suspensions, which, for example, can be constructed with molecular kinetics of bulk or surface acoustic waves (SAW). Excellent effectiveness of this sensors production and a high level of structural integration provides basis for increased accuracy, size reduction and significant drop in total production costs. Existing principles of SAW-based sensors are based on the theory of SAW propagation in rotating coordinate systems. A short introduction to the theory of a gyroscopic (Coriolis) effect in SAW is provided in the report. Nowadays more and more applications require passive and wireless sensors. SAW-based gyros provide an opportunity to create one. Several design concepts incorporating reflective delay lines were proposed in recent years, but faced some criticism. Still, the concept is promising and is being of interest in St. Petersburg Electrotechnical University. Several experimental models were developed and tested to find the minimal configuration of a passive and wireless SAW-based gyro. Structural schemes, potential characteristics and known limitations are stated in the report. Special attention is dedicated to a novel method of a FEM modeling with piezoelectric and gyroscopic effects simultaneously taken into account.

Keywords: FEM simulation, gyroscope, OOFELIE, surface acoustic wave, wireless sensing

Procedia PDF Downloads 359

Authors: Nisha Nandlal Sharma, Julaluk Carmai, Saiprasit Koetniyom, Bernd Markert

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Whiplash Injuries are usually associated with car accidents. The sudden forward or backward jerk to head causes neck strain, which is the result of damage to the muscle or tendons. Neck pain and headaches are the two most common symptoms of whiplash. Symptoms of whiplash are commonly reported in studies but the Injury mechanism is poorly understood. Neck muscles are the most important factor to study the neck Injury. This study focuses on the development of finite element (FE) model of human neck muscle to study the whiplash injury mechanism and effect of active muscle contraction on occupant kinematics. A detailed study of Injury mechanism will promote development and evaluation of new safety systems in cars, hence reducing the occurrence of severe injuries to the occupant. In present study, an active human finite element (FE) model with 3D neck muscle model is developed. Neck muscle was modeled with a combination of solid tetrahedral elements and 1D beam elements. Muscle active properties were represented by beam elements whereas, passive properties by solid tetrahedral elements. To generate muscular force according to inputted activation levels, Hill-type muscle model was applied to beam elements. To simulate non-linear passive properties of muscle, solid elements were modeled with rubber/foam material model. Material properties were assigned from published experimental tests. Some important muscles were then inserted into THUMS (Total Human Model for Safety) 50th percentile male pedestrian model. To reduce the simulation time required, THUMS lower body parts were not included. Posterior to muscle insertion, THUMS was given a boundary conditions similar to experimental tests. The model was exposed to 4g and 7g rear impacts as these load impacts are close to low speed impacts causing whiplash. The effect of muscle activation level on occupant kinematics during whiplash was analyzed.

Keywords: finite element model, muscle activation, neck muscle, whiplash injury prevention

Procedia PDF Downloads 349

Authors: Haileyesus Tessema Alemneh, Abiyu Enyew Molla, Oluwole Daniel Makinde

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Introduction: Faba bean is one of the most important grown plants worldwide for humans and animals. Several biotic and abiotic elements have limited the output of faba beans, irrespective of their diverse significance. Many faba bean pathogens have been reported so far, of which the most important yield-limiting disease is chocolate spot disease (Botrytis fabae). The dynamics of disease transmission and decision-making processes for intervention programs for disease control are now better understood through the use of mathematical modeling. Currently, a lot of mathematical modeling researchers are interested in plant disease modeling. Objective: In this paper, a deterministic mathematical model for chocolate spot disease (CSD) on faba bean plant with an optimal control model was developed and analyzed to examine the best strategy for controlling CSD. Methodology: Three control interventions, quarantine (u2), chemical control (u3), and prevention (u1), are employed that would establish the optimal control model. The optimality system, characterization of controls, the adjoint variables, and the Hamiltonian are all generated employing Pontryagin’s maximum principle. A cost-effective approach is chosen from a set of possible integrated strategies using the incremental cost-effectiveness ratio (ICER). The forward-backward sweep iterative approach is used to run numerical simulations. Results: The Hamiltonian, the optimality system, the characterization of the controls, and the adjoint variables were established. The numerical results demonstrate that each integrated strategy can reduce the diseases within the specified period. However, due to limited resources, an integrated strategy of prevention and uprooting was found to be the best cost-effective strategy to combat CSD. Conclusion: Therefore, attention should be given to the integrated cost-effective and environmentally eco-friendly strategy by stakeholders and policymakers to control CSD and disseminate the integrated intervention to the farmers in order to fight the spread of CSD in the Faba bean population and produce the expected yield from the field.

Keywords: CSD, optimal control theory, Pontryagin’s maximum principle, numerical simulation, cost-effectiveness analysis

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Authors: Mathias Cehlin, Arman Ameen, Ulf Larsson, Taghi Karimipanah

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The indoor environmental quality (IEQ) is increasingly recognized as a significant factor influencing the overall level of building occupants’ health, comfort and productivity. An air-conditioning and ventilation system is normally used to create and maintain good thermal comfort and indoor air quality. Providing occupant thermal comfort and well-being with minimized use of energy is the main purpose of heating, ventilating and air conditioning system. Among different types of ventilation systems, the most widely known and used ventilation systems are mixing ventilation (MV) and displacement ventilation (DV). Impinging jet ventilation (IJV) is a promising ventilation strategy developed in the beginning of 2000s. IJV has the advantage of supplying air downwards close to the floor with high momentum and thereby delivering fresh air further out in the room compare to DV. Operating in cooling mode, IJV systems can have higher ventilation effectiveness and heat removal effectiveness compared to MV, and therefore a higher energy efficiency. However, how is the performance of IJV when operating in heating mode? This paper presents the function of IJV in a typical office room for winter conditions (heating mode). In this paper, a validated CFD model, which uses the v2-f model is used for the prediction of air flow pattern, thermal comfort and air change effectiveness. The office room under consideration has the dimensions 4.2×3.6×2.5m, which can be designed like a single-person or two-person office. A number of important factors influencing in the room with IJV are studied. The considered parameters are: heating demand, number of occupants and supplied air conditions. A total of 6 simulation cases are carried out to investigate the effects of the considered parameters. Heat load in the room is contributed by occupants, computer and lighting. The model consists of one external wall including a window. The interaction effects of heat sources, supply air flow and down draught from the window result in a complex flow phenomenon. Preliminary results indicate that IJV can be used for heating of a typical office room. The IEQ seems to be suitable in the occupied region for the studied cases.

Keywords: computation fluid dynamics, impinging jet ventilation, indoor environmental quality, ventilation strategy

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Authors: M. Cabrera, W. Tizani, J. Ninic, F. Wang

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Open section beam to concrete-filled tubular column structures has been increasingly utilized in construction over the past few decades due to their enhanced structural performance, as well as economic and architectural advantages. However, the use of this configuration in construction is limited due to the difficulties in connecting the structural members as there is no access to the inner part of the tube to install standard bolts. Blind-bolted systems are a relatively new approach to overcome this limitation as they only require access to one side of the tubular section to tighten the bolt. The performance of these connections in concrete-filled steel tubular sections remains uncharacterized due to the complex interactions between concrete, bolt, and steel section. Over the last years, research in structural performance has moved to a more sophisticated and efficient approach consisting of machine learning algorithms to generate metamodels. This method reduces the need for developing complex, and computationally expensive finite element models, optimizing the search for desirable design variables. Metamodels generated by a data fusion approach use numerical and experimental results by combining multiple models to capture the dependency between the simulation design variables and connection performance, learning the relations between different design parameters and predicting a given output. Fully characterizing this connection will transform high-rise and multistorey construction by means of the introduction of design guidance for moment-resisting blind-bolted connections, which is currently unavailable. This paper presents a review of the steps taken to develop metamodels generated by means of artificial neural network algorithms which predict the connection stress and stiffness based on the design parameters when using Extended Hollo-Bolt blind bolts. It also provides consideration of the failure modes and mechanisms that contribute to the deformability as well as the feasibility of achieving blind-bolted rigid connections when using the blind fastener.

Keywords: blind-bolted connections, concrete-filled tubular structures, finite element analysis, metamodeling

Procedia PDF Downloads 149

Authors: Takashi Mitsuishi

Abstract:

Fuzzy logic has gained acceptance in the recent years in the fields of social sciences and humanities such as psychology and linguistics because it can manage the fuzziness of words and human subjectivity in a logical manner. However, the major field of application of the fuzzy logic is control engineering as it is a part of the set theory and mathematical logic. Mamdani method, which is the most popular technique for approximate reasoning in the field of fuzzy control, is one of the ways to numerically represent the control afforded by human language and sensitivity and has been applied in various practical control plants. Fuzzy logic has been gradually developing as an artificial intelligence in different applications such as neural networks, expert systems, and operations research. The objects of inference vary for different application fields. Some of these include time, angle, color, symptom and medical condition whose fuzzy membership function is a periodic function. In the defuzzification stage, the domain of the membership function should be unique to obtain uniqueness its defuzzified value. However, if the domain of the periodic membership function is determined as unique, an unintuitive defuzzified value may be obtained as the inference result using the center of gravity method. Therefore, the authors propose a method of circular-polar-coordinates transformation and defuzzification of the periodic membership functions in this study. The transformation to circular polar coordinates simplifies the domain of the periodic membership function. Defuzzified value in circular polar coordinates is an argument. Furthermore, it is required that the argument is calculated from a closed plane figure which is a periodic membership function on the circular polar coordinates. If the closed plane figure is continuous with the continuity of the membership function, a significant amount of computation is required. Therefore, to simplify the practice example and significantly reduce the computational complexity, we have discretized the continuous interval and the membership function in this study. In this study, the following three methods are proposed to decide the argument from the discrete polygon which the continuous plane figure is transformed into. The first method provides an argument of a straight line passing through the origin and through the coordinate of the arithmetic mean of each coordinate of the polygon (physical center of gravity). The second one provides an argument of a straight line passing through the origin and the coordinate of the geometric center of gravity of the polygon. The third one provides an argument of a straight line passing through the origin bisecting the perimeter of the polygon (or the closed continuous plane figure).

Keywords: defuzzification, fuzzy membership function, periodic function, polar coordinates transformation

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Authors: Imran Khan Swati, Mohammad Younas

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This work aims to explore the potential applications of polymeric hydrophobic membranes and green ionic liquids (ILs). Protic and aprotic ILs were synthesized in the lab., characterized, and tested for CO₂/N₂ and CO₂/CH₄ separation using hydrophobic polymeric membranes via supported ionic liquid membrane (SILM). ILs were verified by FTIR spectroscopy. The SILMs were stable at room temperature up to 0.5 MPa. For CO₂, [BSmim][tos] had the greatest coefficient of solubility and permeability, along with all ILs. At 0.5 MPa, IL [BSmim][tos] was found with a selectivity of 56.2 and 47.5 for pure CO₂/N₂ and CO₂/CH₄, respectively. The ILs synthesized for this study are rated as [BSmim][tos]>[BSmpy][tos]>[Bmim][Cl]>[Bpy][Cl] based on their SILM separation performance. Furthermore, high values of selectivity of [BSmim][tos] and [BSmpy][tos] support the use of ILs for CO₂ separation using SILMs. The study was extended to synthesize and test the ammonium-based ILs, [2-HEA][f] and [2-HEA][Hs]. These ILs achieved 50 % less selectivity for CO₂/N₂ as compared to [BSmim][tos] and [BSmpy][tos]. Nevertheless, the permeability of CO₂ achieved with [2-HEA][f] and [2-HEA][Hs] is more than 20 times higher than the [BSmim][tos] and [BSmpy][tos]. Later, the CO₂/N₂ permeability and selectivity study was extended using a flat sheet membrane contactor with recirculated IL. The contact angle effects, liquid entry pressure (LEP), initial CO₂ concentration, and type of solvents and membrane material on the CO₂ capture efficiency and membrane wetting in the post-combustion capture (PCC) process have been experimentally investigated and evaluated. Polytetrafluoroethylene (PTFE) has shown the most hydrophobic property with 6-170 loss in the contact angle. Furthermore, [Omim][BF4] and [Bmim][BF6] have exhibited only 5-8 % loss in LEP using PTFE membrane support. The CO₂ capture efficiency has been achieved as 80.8-99.8 % in different combinations of ILs and membrane support, keeping all other variables constant. While increasing CO₂ concentration from 15 to 45 % vol., an increase of nearly three folds in the CO₂ mass transfer flux was observed. The combination of [Omim][BF4] and PTFE membrane witnessed good long-term stability with only a 20 % loss in CO₂ capture efficiency in 480 min of continuous operation. A 3- D simulation model for non-dispersive solvent absorption in membrane contactors provides insight into the optimum design of a separation system for a specific application minimizing the overall cost and making the process environment-friendly.

Keywords: Post-combustion CO2 capture, membrane synthesis, process development, permeability and selectivity, ionic liquids

Procedia PDF Downloads 63

Authors: Nishant Shrivastava, D. K. Sehgal

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In Finite Element Technique nodal stresses are calculated through displacement as nodes. In this process, the displacement calculated at nodes is sufficiently good enough but stresses calculated at nodes are not sufficiently accurate. Therefore, the accuracy in the stress computation in FEM models based on the displacement technique is obviously matter of concern for computational time in shape optimization of engineering problems. In the present work same is focused to find out unique points within the element as well as the boundary of the element so, that good accuracy in stress computation can be achieved. Generally, major optimal stress points are located in domain of the element some points have been also located at boundary of the element where stresses are fairly accurate as compared to nodal values. Then, it is subsequently concluded that there is an existence of unique points within the element, where stresses have higher accuracy than other points in the elements. Therefore, it is main aim is to evolve a generalized procedure for the determination of the optimal stress location inside the element as well as at the boundaries of the element and verify the same with results from numerical experimentation. The results of quadratic 9 noded serendipity elements are presented and the location of distinct optimal stress points is determined inside the element, as well as at the boundaries. The theoretical results indicate various optimal stress locations are in local coordinates at origin and at a distance of 0.577 in both directions from origin. Also, at the boundaries optimal stress locations are at the midpoints of the element boundary and the locations are at a distance of 0.577 from the origin in both directions. The above findings were verified through experimentation and findings were authenticated. For numerical experimentation five engineering problems were identified and the numerical results of 9-noded element were compared to those obtained by using the same order of 25-noded quadratic Lagrangian elements, which are considered as standard. Then root mean square errors are plotted with respect to various locations within the elements as well as the boundaries and conclusions were drawn. After numerical verification it is noted that in a 9-noded element, origin and locations at a distance of 0.577 from origin in both directions are the best sampling points for the stresses. It was also noted that stresses calculated within line at boundary enclosed by 0.577 midpoints are also very good and the error found is very less. When sampling points move away from these points, then it causes line zone error to increase rapidly. Thus, it is established that there are unique points at boundary of element where stresses are accurate, which can be utilized in solving various engineering problems and are also useful in shape optimizations.

Keywords: finite elements, Lagrangian, optimal stress location, serendipity

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Authors: Alok Madan, Ashok Gupta, Arshad K. Hashmi

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Non-linear dynamic time history analysis is considered as the most advanced and comprehensive analytical method for evaluating the seismic response and performance of multi-degree-of-freedom building structures under the influence of earthquake ground motions. However, effective and accurate application of the method requires the implementation of advanced hysteretic constitutive models of the various structural components including masonry infill panels. Sophisticated computational research tools that incorporate realistic hysteresis models for non-linear dynamic time-history analysis are not popular among the professional engineers as they are not only difficult to access but also complex and time-consuming to use. And, commercial computer programs for structural analysis and design that are acceptable to practicing engineers do not generally integrate advanced hysteretic models which can accurately simulate the hysteresis behavior of structural elements with a realistic representation of strength degradation, stiffness deterioration, energy dissipation and ‘pinching’ under cyclic load reversals in the inelastic range of behavior. In this scenario, push-over or non-linear static analysis methods have gained significant popularity, as they can be employed to assess the seismic performance of building structures while avoiding the complexities and difficulties associated with non-linear dynamic time-history analysis. “Push-over” or non-linear static analysis offers a practical and efficient alternative to non-linear dynamic time-history analysis for rationally evaluating the seismic demands. The present paper is based on the analytical investigation of the effect of distribution of masonry infill panels over the elevation of planar masonry infilled reinforced concrete (R/C) frames on the seismic demands using the capacity spectrum procedures implementing nonlinear static analysis (pushover analysis) in conjunction with the response spectrum concept. An important objective of the present study is to numerically evaluate the adequacy of the capacity spectrum method using pushover analysis for performance based design of masonry infilled R/C frames for near-field earthquake ground motions.

Keywords: nonlinear analysis, capacity spectrum method, response spectrum, seismic demand, near-field earthquakes

Procedia PDF Downloads 396

Authors: Jineetkumar Gawad, Chandrakant Bonde

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Tuberculosis (TB) is a major worldwide concern whose control has been exacerbated by HIV, the rise of multidrug-resistance (MDR-TB) and extensively drug resistance (XDR-TB) strains of Mycobacterium tuberculosis. The interest for newer and faster acting antitubercular drugs are more remarkable than any time. To search potent compounds is need and challenge for researchers. Here, we tried to design lead for inhibition of Decaprenyl phosphoryl-β-D-ribose 2′-epimerase (DprE1) enzyme. Arabinose is an essential constituent of mycobacterial cell wall. DprE1 is a flavoenzyme that converts decaprenylphosphoryl-D-ribose into decaprenylphosphoryl-2-keto-ribose, which is intermediate in biosynthetic pathway of arabinose. Latter, DprE2 converts keto-ribose into decaprenylphosphoryl-D-arabinose. We had a selection of 23 compounds from azaindole series for computational study, and they were drawn using marvisketch. Ligands were prepared using Maestro molecular modeling interface, Schrodinger, v10.5. Common pharmacophore hypotheses were developed by applying dataset thresholds to yield active and inactive set of compounds. There were 326 hypotheses were developed. On the basis of survival score, ADRRR (Survival Score: 5.453) was selected. Selected pharmacophore hypotheses were subjected to virtual screening results into 1000 hits. Hits were prepared and docked with protein 4KW5 (oxydoreductase inhibitor) was downloaded in .pdb format from RCSB Protein Data Bank. Protein was prepared using protein preparation wizard. Protein was preprocessed, the workspace was analyzed using force field OPLS 2005. Glide grid was generated by picking single atom in molecule. Prepared ligands were docked with prepared protein 4KW5 using Glide docking. After docking, on the basis of glide score top-five compounds were selected, (5223, 5812, 0661, 0662, and 2945) and the glide docking score (-8.928, -8.534, -8.412, -8.411, -8.351) respectively. There were interactions of ligand and protein, specifically HIS 132, LYS 418, TRY 230, ASN 385. Pi-pi stacking was observed in few compounds with basic Imidazo [4,5-b] pyridine ring. We had basic azaindole ring in parent compounds, but after glide docking, we received compounds with Imidazo [4,5-b] pyridine as a basic ring. That might be the new lead in the process of drug discovery.

Keywords: DprE1 inhibitors, in silico drug designing, imidazo [4, 5-b] pyridine, lead, tuberculosis

Procedia PDF Downloads 142

Authors: Ju-Hong Lee, Ching-Wei Liao

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Adaptive beamforming using antenna array of sensors is useful in the process of adaptively detecting and preserving the presence of the desired signal while suppressing the interference and the background noise. For conventional adaptive array beamforming, we require a prior information of either the impinging direction or the waveform of the desired signal to adapt the weights. The adaptive weights of an antenna array beamformer under a steered-beam constraint are calculated by minimizing the output power of the beamformer subject to the constraint that forces the beamformer to make a constant response in the steering direction. Hence, the performance of the beamformer is very sensitive to the accuracy of the steering operation. In the literature, it is well known that the performance of an adaptive beamformer will be deteriorated by any steering angle error encountered in many practical applications, e.g., the wireless communication systems with massive antennas deployed at the base station and user equipment. Hence, developing effective signal processing techniques to deal with the problem due to steering angle error for array beamforming systems has become an important research work. In this paper, we present an effective signal processing technique for constructing an adaptive beamformer against the steering angle error. The proposed array beamformer adaptively estimates the actual direction of the desired signal by using the presumed steering vector and the received array data snapshots. Based on the presumed steering vector and a preset angle range for steering mismatch tolerance, we first create a matrix related to the direction vector of signal sources. Two projection matrices are generated from the matrix. The projection matrix associated with the desired signal information and the received array data are utilized to iteratively estimate the actual direction vector of the desired signal. The estimated direction vector of the desired signal is then used for appropriately finding the quiescent weight vector. The other projection matrix is set to be the signal blocking matrix required for performing adaptive beamforming. Accordingly, the proposed beamformer consists of adaptive quiescent weights and partially adaptive weights. Several computer simulation examples are provided for evaluating and comparing the proposed technique with the existing robust techniques.

Keywords: adaptive beamforming, robustness, signal blocking, steering angle error

Procedia PDF Downloads 117

Authors: Jiazhen Chen, Yue Sun, Joanne Yip, Kit-Lun Yick

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The design of sports bras poses a considerable challenge due to the difficulty in accurately predicting the wearing result after computer-aided design (CAD). It needs repeated physical try-on or virtual try-on to obtain a comfortable pressure range during motion. Specifically, in the context of running, the exact support area and force exerted on the breasts remain unclear. Consequently, obtaining an effective method to design the sports bra pads shape becomes particularly challenging. This predicament hinders the successful creation and production of sports bras that cater to women's health needs. The purpose of this study is to propose an effective method to obtain the 3D shape of sports bra pads and to understand the relationship between the supporting force and the 3D shape parameters of the pads. Firstly, the static 3D shape of the sports bra pad and human motion data (Running) are obtained by using the 3D scanner and advanced 4D scanning technology. The 3D shape of the sports bra pad is parameterised and simplified by Free-form Deformation (FFD). Then the sub-models of sports bra and human body are constructed by segmenting and meshing them with MSC Apex software. The material coefficient of sports bras is obtained by material testing. The Marc software is then utilised to establish a dynamic contact model between the human breast and the sports bra pad. To realise the reverse design of the sports bra pad, this contact model serves as a forward model for calculating the inverse problem. Based on the forward contact model, the inverse problem of the 3D shape parameters of the sports bra pad with the target bra-wearing pressure range as the boundary condition is solved. Finally, the credibility and accuracy of the simulation are validated by comparing the experimental results with the simulations by the FE model on the pressure distribution. On the one hand, this research allows for a more accurate understanding of the support area and force distribution on the breasts during running. On the other hand, this study can contribute to the customization of sports bra pads for different individuals. It can help to obtain sports bra pads with comfortable dynamic pressure.

Keywords: sports bra design, breast motion, running, inverse problem, finite element dynamic model

Procedia PDF Downloads 41

Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: M. Paraipan, V. M. Javadova, S. I. Tyutyunnikov

Abstract:

The concept of energy amplifier or accelerator driven system (ADS) involves the use of a particle accelerator coupled with a nuclear reactor. The accelerated particle beam generates a supplementary source of neutrons, which allows the subcritical functioning of the reactor, and consequently a safe exploitation. The harder neutron spectrum realized ensures a better incineration of the actinides. The almost generalized opinion is that the optimal beam for ADS is represented by protons with energy around 1 GeV (gigaelectronvolt). In the present work, a systematic analysis of the energy gain for proton beams with energy from 0.5 to 3 GeV and ion beams from deuteron to neon with energies between 0.25 and 2 AGeV is performed. The target is an assembly of metallic U-Pu-Zr fuel rods in a bath of lead-bismuth eutectic coolant. The rods length is 150 cm. A beryllium converter with length 110 cm is used in order to maximize the energy released in the target. The case of a linear accelerator is considered, with a beam intensity of 1.25‧10¹⁶ p/s, and a total accelerator efficiency of 0.18 for proton beam. These values are planned to be achieved in the European Spallation Source project. The energy gain G is calculated as the ratio between the energy released in the target to the energy spent to accelerate the beam. The energy released is obtained through simulation with the code Geant4. The energy spent is calculating by scaling from the data about the accelerator efficiency for the reference particle (proton). The analysis concerns the G values, the net power produce, the accelerator length, and the period between refueling. The optimal energy for proton is 1.5 GeV. At this energy, G reaches a plateau around a value of 8 and a net power production of 120 MW (megawatt). Starting with alpha, ion beams have a higher G than 1.5 GeV protons. A beam of 0.25 AGeV(gigaelectronvolt per nucleon) ⁷Li realizes the same net power production as 1.5 GeV protons, has a G of 15, and needs an accelerator length 2.6 times lower than for protons, representing the best solution for ADS. Beams of ¹⁶O or ²⁰Ne with energy 0.75 AGeV, accelerated in an accelerator with the same length as 1.5 GeV protons produce approximately 900 MW net power, with a gain of 23-25. The study of the evolution of the isotopes composition during irradiation shows that the increase in power production diminishes the period between refueling. For a net power produced of 120 MW, the target can be irradiated approximately 5000 days without refueling, but only 600 days when the net power reaches 1 GW (gigawatt).

Keywords: accelerator driven system, ion beam, electrical power, energy gain

Procedia PDF Downloads 131