Search results for: computational chemistry

Authors: Anup Anand Deshmukh, Catherine Soladie, Renaud Seguier

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Emotion plays a key role in many applications like healthcare, to gather patients’ emotional behavior. Unlike typical ASR (Automated Speech Recognition) problems which focus on 'what was said', it is equally important to understand 'how it was said.' There are certain emotions which are given more importance due to their effectiveness in understanding human feelings. In this paper, we propose an approach that models human stress from audio signals. The research challenge in speech emotion detection is finding the appropriate set of acoustic features corresponding to an emotion. Another difficulty lies in defining the very meaning of emotion and being able to categorize it in a precise manner. Supervised Machine Learning models, including state of the art Deep Learning classification methods, rely on the availability of clean and labelled data. One of the problems in affective computation is the limited amount of annotated data. The existing labelled emotions datasets are highly subjective to the perception of the annotator. We address the first issue of feature selection by exploiting the use of traditional MFCC (Mel-Frequency Cepstral Coefficients) features in Convolutional Neural Network. Our proposed Emo-CNN (Emotion-CNN) architecture treats speech representations in a manner similar to how CNN’s treat images in a vision problem. Our experiments show that Emo-CNN consistently and significantly outperforms the popular existing methods over multiple datasets. It achieves 90.2% categorical accuracy on the Emo-DB dataset. We claim that Emo-CNN is robust to speaker variations and environmental distortions. The proposed approach achieves 85.5% speaker-dependant categorical accuracy for SAVEE (Surrey Audio-Visual Expressed Emotion) dataset, beating the existing CNN based approach by 10.2%. To tackle the second problem of subjectivity in stress labels, we use Lovheim’s cube, which is a 3-dimensional projection of emotions. Monoamine neurotransmitters are a type of chemical messengers in the brain that transmits signals on perceiving emotions. The cube aims at explaining the relationship between these neurotransmitters and the positions of emotions in 3D space. The learnt emotion representations from the Emo-CNN are mapped to the cube using three component PCA (Principal Component Analysis) which is then used to model human stress. This proposed approach not only circumvents the need for labelled stress data but also complies with the psychological theory of emotions given by Lovheim’s cube. We believe that this work is the first step towards creating a connection between Artificial Intelligence and the chemistry of human emotions.

Keywords: deep learning, brain chemistry, emotion perception, Lovheim's cube

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Authors: Nagaratna Rajur, J. D. Mallapur, Y. B. Kirankumar

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The security in mobile communication is very different from the internet or telecommunication, because of its poor user interface and limited processing capacity, as well as combination of complex network protocols. Hence, it poses a challenge for less memory usage and low computation speed based security system. Security involves all the activities that are undertaken to protect the value and on-going usability of assets and the integrity and continuity of operations. An effective network security strategies requires identifying threats and then choosing the most effective set of tools to combat them. Cryptography is a simple and efficient way to provide security in communication. RSA is an asymmetric key approach that is highly reliable and widely used in internet communication. However, it has not been efficiently implemented in mobile communication due its computational complexity and large memory utilization. The proposed algorithm modifies the current RSA to be useful in mobile communication by reducing its computational complexity and memory utilization.

Keywords: M-RSA, sensor networks, sensor applications, security

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Authors: P. Deepak Kumar, P. R. Maiti

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In recent years, sediment scour near bridge piers and abutment is a serious problem which causes nationwide concern because it has resulted in more bridge failures than other causes. Scour is the formation of scour hole around the structure mounted on and embedded in erodible channel bed due to the erosion of soil by flowing water. The formation of scour hole around the structures depends upon shape and size of the pier, depth of flow as well as angle of attack of flow and sediment characteristics. The flow characteristics around these structures change due to man-made obstruction in the natural flow path which changes the kinetic energy of the flow around these structures. Excessive scour affects the stability of the foundation of the structure by the removal of the bed material. The accurate estimation of scour depth around bridge pier is very difficult. The foundation of bridge piers have to be taken deeper and to provide sufficient anchorage length required for stability of the foundation. In this study, computational model simulations using a 3D Computational Fluid Dynamics (CFD) model were conducted to examine the mechanism of scour around a cylindrical pier. Subsequently, the flow characteristics around these structures are presented for different flow conditions. Mechanism of scouring phenomenon, the formation of vortex and its consequent effect is discussed for a straight channel. Effort was made towards estimation of scour depth around bridge piers under different flow conditions.

Keywords: bridge pier, computational fluid dynamics, multigrid, pier shape, scour

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Authors: Salvatore Luongo, Carlo Luongo

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This paper discusses the implementation solutions to reduce the computational load for the Traffic Situational Awareness with Alerts (TSAA) application, based on Automatic Dependent Surveillance-Broadcast (ADS-B) technology. In 2008, there were 23 total mid-air collisions involving general aviation fixed-wing aircraft, 6 of which were fatal leading to 21 fatalities. These collisions occurred during visual meteorological conditions, indicating the limitations of the see-and-avoid concept for mid-air collision avoidance as defined in the Federal Aviation Administration’s (FAA). The commercial aviation aircraft are already equipped with collision avoidance system called TCAS, which is based on classic transponder technology. This system dramatically reduced the number of mid-air collisions involving air transport aircraft. In general aviation, the same reduction in mid-air collisions has not occurred, so this reduction is the main objective of the TSAA application. The major difference between the original conflict detection application and the TSAA application is that the conflict detection is focused on preventing loss of separation in en-route environments. Instead TSAA is devoted to reducing the probability of mid-air collision in all phases of flight. The TSAA application increases the flight crew traffic situation awareness providing alerts of traffic that are detected in conflict with ownship in support of the see-and-avoid responsibility. The relevant effort has been spent in the design process and the code generation in order to maximize the efficiency and performances in terms of computational load and memory consumption reduction. The TSAA architecture is divided into two high-level systems: the “Threats database” and the “Conflict detector”. The first one receives the traffic data from ADS-B device and provides the memorization of the target’s data history. Conflict detector module estimates ownship and targets trajectories in order to perform the detection of possible future loss of separation between ownship and each target. Finally, the alerts are verified by additional conflict verification logic, in order to prevent possible undesirable behaviors of the alert flag. In order to reduce the computational load, a pre-check evaluation module is used. This pre-check is only a computational optimization, so the performances of the conflict detector system are not modified in terms of number of alerts detected. The pre-check module uses analytical trajectories propagation for both target and ownship. This allows major accuracy and avoids the step-by-step propagation, which requests major computational load. Furthermore, the pre-check permits to exclude the target that is certainly not a threat, using an analytical and efficient geometrical approach, in order to decrease the computational load for the following modules. This software improvement is not suggested by FAA documents, and so it is the main innovation of this work. The efficiency and efficacy of this enhancement are verified using fast-time and real-time simulations and by the execution on a real device in several FAA scenarios. The final implementation also permits the FAA software certification in compliance with DO-178B standard. The computational load reduction allows the installation of TSAA application also on devices with multiple applications and/or low capacity in terms of available memory and computational capabilities

Keywords: traffic situation awareness, general aviation, aircraft conflict detection, computational load reduction, implementation solutions, software certification

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Authors: Rajat Mittal, Jung Hee Seo, Jacob Turner, Harshal Raut

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The perpetual advancement in computational capabilities, coupled with the continuous evolution of software tools and numerical algorithms, is creating novel avenues for research, exploration, and application at the nexus of computational fluid and structural mechanics. Fish leverage their remarkably flexible bodies and fins to harness energy from vortices, propelling themselves with an elegance and efficiency that captivates engineers. Bats fly with unparalleled agility and speed by using their flexible membrane wings. Wave-assisted propulsion (WAP) systems, utilizing elastically mounted hydrofoils, convert wave energy into thrust. Each of these problems involves a complex and elegant interplay between fluid dynamics and structural mechanics. Historically, investigations into such phenomena were constrained by available tools, but modern computational advancements now facilitate exploration of these multi-physics challenges with an unprecedented level of fidelity, precision, and realism. In this work, the author will discuss projects that harness the capabilities of high-fidelity sharp-interface immersed boundary methods to address a spectrum of engineering and biological challenges involving fluid-structure interaction.

Keywords: immersed boundary methods, CFD, bioflight, fluid structure interaction

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Authors: Jafar Akbari

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Quinolines are very important compounds partially because of their pharmacological properties which include wide applications in medicinal chemistry. notable among them are antimalarial drugs, anti-inflammatory agents, antiasthamatic, antibacterial, antihypertensive, and tyrosine kinase inhibiting agents. Despite quinoline usage in pharmaceutical and other industries, comparatively few methods for their preparation have been reported.The Friedlander annulation is one of the simplest and most straightforward methods for the synthesis of poly substituted quinolines. Although, modified methods employing lewis or br¢nsted acids have been reported for the synthesis of quinolines, the development of water stable acidic catalyst for quinoline synthesis is quite desirable. One of the most remarkable features of ionic liquids is that the yields can be optimized by changing the anions or the cations. Recently, sulfonic acid functionalized ionic liquids were used as solvent-catalyst for several organic reactions. We herein report the one pot domino approach for the synthesis of quinoline derivatives in Friedlander manner using TSIL as a catalyst. These ILs are miscible in water, and their homogeneous system is readily separated from the reaction product, combining advantages of both homogeneous and heterogeneous catalysis. In this reaction, the catalyst plays a dual role; it ensures an effective condensation and cyclization of 2-aminoaryl ketone with second carbonyl group and it also promotes the aromatization to the final product. Various types of quinolines from 2-aminoaryl ketones and β-ketoesters/ketones were prepared in 85-98% yields using the catalytic system of SO3-H functionalized ionic liquid/H2O. More importantly, the catalyst could be easily recycled for five times without loss of much activity.

Keywords: antimalarial drugs, green chemistry, ionic liquid, quinolines

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Authors: Emanuele Bonamente, Andrea Aquino, Franco Cotana

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The exploitation of the low-temperature geothermal resource via ground-source heat pumps is often limited by the high investment cost mainly due to borehole drilling. From the monitoring of a prototypal system currently used by a commercial building, it was found that a simple upgrade of the conventional layout, obtained including a thermal storage between the ground-source heat exchangers and the heat pump, can optimize the ground energy exploitation requiring for shorter/fewer boreholes. For typical applications, a reduction of up to 66% with respect to the conventional layout can be easily achieved. Results from the monitoring campaign of the prototype are presented in this paper, and upgrades of the thermal storage using phase change materials (PCMs) are proposed using computational fluid dynamics simulations. The PCM thermal storage guarantees an improvement of the system coefficient of performance both for summer cooling and winter heating (up to 25%). A drastic reduction of the storage volume (approx. 1/10 of the original size) is also achieved, making it possible to easily place it within the technical room, avoiding extra costs for underground displacement. A preliminary optimization of the PCM geometry is finally proposed.

Keywords: computational fluid dynamics (CFD), geothermal energy, ground-source heat pumps, phase change materials (PCM)

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Authors: Janneth Gonzalez, Marco Avila, George Barreto

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GRP78 participates in multiple functions in the cell during normal and pathological conditions, controlling calcium homeostasis, protein folding and unfolded protein response. GRP78 is located in the endoplasmic reticulum, but it can change its location under stress, hypoxic and apoptotic conditions. NF-κB represents the keystone of the inflammatory process and regulates the transcription of several genes related with apoptosis, differentiation, and cell growth. The possible relationship between GRP78-NF-κB could support and explain several mechanisms that may regulate a variety of cell functions, especially following brain injuries. Although several reports show interactions between NF-κB and heat shock proteins family members, there is a lack of information on how GRP78 may be interacting with NF-κB, and possibly regulating its downstream activation. Therefore, we assessed the computational predictions of the GRP78 (Chain A) and NF-κB complex (IkB alpha and p65) protein-protein interactions. The interaction interface of the docking model showed that the amino acids ASN 47, GLU 215, GLY 403 of GRP78 and THR 54, ASN 182 and HIS 184 of NF-κB are key residues involved in the docking. The electrostatic field between GRP78-NF-κB interfaces and molecular dynamic simulations support the possible interaction between the proteins. In conclusion, this work shed some light in the possible GRP78-NF-κB complex indicating key residues in this crosstalk, which may be used as an input for better drug design strategy targeting NF-κB downstream signaling as a new therapeutic approach following brain injuries.

Keywords: computational biology, protein interactions, Grp78, bioinformatics, molecular dynamics

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Authors: Sachin Aggarwal, Sarah Kassinger, Nicholas Hoffman

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Geometry simplification is a key step in performing conjugate heat transfer analysis using CFD. This paper proposes a standard methodology for the geometry simplification of rotating machines, such as electrical generators and electrical motors (both air and liquid-cooled). These machines are extensively deployed throughout the aerospace and automotive industries, where optimization of weight, volume, and performance is paramount -especially given the current global transition to renewable energy sources and vehicle hybridization and electrification. Conjugate heat transfer analysis is an essential step in optimizing their complex design. This methodology will help in reducing convergence issues due to poor mesh quality, thus decreasing computational cost and overall analysis time.

Keywords: CFD, electrical machines, Geometry simplification, heat transfer

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Authors: Ugo Galvanetto, Pirto G. Pavan, Mirco Zaccariotto

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The discipline of Computer-integrated surgery (CIS) will provide equipment able to improve the efficiency of healthcare systems and, which is more important, clinical results. Surgeons and machines will cooperate in new ways that will extend surgeons’ ability to train, plan and carry out surgery. Patient specific CIS of the brain requires several steps: 1 - Fast generation of brain models. Based on image recognition of MR images and equipped with artificial intelligence, image recognition techniques should differentiate among all brain tissues and segment them. After that, automatic mesh generation should create the mathematical model of the brain in which the various tissues (white matter, grey matter, cerebrospinal fluid …) are clearly located in the correct positions. 2 – Reliable and fast simulation of the surgical process. Computational mechanics will be the crucial aspect of the entire procedure. New algorithms will be used to simulate the mechanical behaviour of cutting through cerebral tissues. 3 – Real time provision of visual and haptic feedback A sophisticated human-machine interface based on ergonomics and psychology will provide the feedback to the surgeon. The present work will address in particular point 2. Modelling the cutting of soft tissue in a structure as complex as the human brain is an extremely challenging problem in computational mechanics. The finite element method (FEM), that accurately represents complex geometries and accounts for material and geometrical nonlinearities, is the most used computational tool to simulate the mechanical response of soft tissues. However, the main drawback of FEM lies in the mechanics theory on which it is based, classical continuum Mechanics, which assumes matter is a continuum with no discontinuity. FEM must resort to complex tools such as pre-defined cohesive zones, external phase-field variables, and demanding remeshing techniques to include discontinuities. However, all approaches to equip FEM computational methods with the capability to describe material separation, such as interface elements with cohesive zone models, X-FEM, element erosion, phase-field, have some drawbacks that make them unsuitable for surgery simulation. Interface elements require a-priori knowledge of crack paths. The use of XFEM in 3D is cumbersome. Element erosion does not conserve mass. The Phase Field approach adopts a diffusive crack model instead of describing true tissue separation typical of surgical procedures. Modelling discontinuities, so difficult when using computational approaches based on classical continuum Mechanics, is instead easy for novel computational methods based on Peridynamics (PD). PD is a non-local theory of mechanics formulated with no use of spatial derivatives. Its governing equations are valid at points or surfaces of discontinuity, and it is, therefore especially suited to describe crack propagation and fragmentation problems. Moreover, PD does not require any criterium to decide the direction of crack propagation or the conditions for crack branching or coalescence; in the PD-based computational methods, cracks develop spontaneously in the way which is the most convenient from an energy point of view. Therefore, in PD computational methods, crack propagation in 3D is as easy as it is in 2D, with a remarkable advantage with respect to all other computational techniques.

Keywords: computational mechanics, peridynamics, finite element, biomechanics

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Authors: Muhammad Saeed, Sun Chao

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L-theanine is water soluble non-proteinous amino acid found in green tea leaves. Despite the availability of abundant literature on green tea, studies on the use of L-theanine as an additive in animals especially broilers are scanty. The objective of this study was to evaluate the effectiveness of different dietary levels of L-theanine on growth performance, meat quality, growth, immune response and blood chemistry in broilers. A total of 400 day-old chicks were randomly divided into four treatment groups (A, B, C, and D) using a complete randomized design. Treatments were as follows: A; control (basal diet), B; basal diet+100 mg L-theanine / kg diet, C; basal diet+ 200 mg L-theanine / kg diet, and D; basal diet+ 300 mg L-theanine / kg diet. Results revealed that intermediate level of L-theanine (200 mg/ kg diet, group C) showed better results in terms of BWG, FC, and FCR compared with control and other L-theanine levels. The live weight eviscerated weight and gizzard weight was higher in all L-theanine levels as compared to that of the control group. The heaviest (P > 0.05) spleen and bursa were found in group C (200 mg L-theanine / kg diet). Analysis of meat colors according to yellowness (b*), redness (a*), and lightness (L*) showed significantly higher values of a* and b* in L-theanine groups. Supplementing broiler diet with L-theanine minimized (P=0.02) total cholesterol contents in serum. Further analysis revealed , lower mRNA expression of TNF-α and IL-6 in thymus and IFN- γ and IL-2 in spleen was observed in L-theanine group It is concluded that supplementation of L-theanine at 200mg/kg diet showed better results in terms of performance and it could be utilized as a natural feed additive alternative to antibiotics to improve overall performance of broilers. Increasing the levels up to 300 mg L-theanine /kg diet may has deleterious effects on performance and other health aspects.

Keywords: blood chemistry, broilers growth, L-theanine, meat quality

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Authors: Carlos A. Acosta, Amar Bhalla, Ruyan Guo

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Scraped surface heat exchangers (SSHE) use a rotor shaft assembly with scraping blades to homogenize viscous fluids during the heat transfer process. Obtaining in-situ measurements is difficult because the rotor and scraping blades spin continuously inside the mixing chamber, obstructing the instrumentation pathway. Computational fluid dynamics simulations provide useful insight into the flow behavior around the scraper blades for a variety of fluids and blade geometries. However, numerical solutions often focus on the fluid dynamics and heat transfer phenomena of rotating flow, ignoring the glass-transition temperature and freezing point depression. This research studies the multi-phase fluid dynamics and freezing point depression inside the SSHE with non-isothermal conditions in a time dependent process using an aqueous solution that contains 13.5 wt.% high fructose corn syrup and CO₂. The computational results were validated with in-situ pressure, temperature, and optical spectroscopy measurements. Results from the numerical model show good quantitatively agreement with experimental values.

Keywords: computational fluid dynamics, freezing point depression, phase-transition temperature, multi-phase flow

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Authors: Clement Leroy, Guillaume Boitel

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This paper presents a comparative benchmarking review of a steady and transient three-dimensional (3D) flow computations in centrifugal pump using commercial (AnsysCFX) and open source (OpenFOAM) computational fluid dynamics (CFD) software. In centrifugal rotor-dynamic pump, the fluid enters in the impeller along to the rotating axis to be accelerated in order to increase the pressure, flowing radially outward into another stage, vaned diffuser or volute casing, from where it finally exits into a downstream pipe. Simulations are carried out at the best efficiency point (BEP) and part load, for single-phase flow with several turbulence models. The results are compared with overall performance report from experimental data. The use of CFD technology in industry is still limited by the high computational costs, and even more by the high cost of commercial CFD software and high-performance computing (HPC) licenses. The main objectives of the present study are to define OpenFOAM methodology for high-quality 3D steady and transient turbomachinery CFD simulation to conduct a thorough time-accurate performance analysis. On the other hand a detailed comparisons between computational methods, features on latest Ansys release 18 and OpenFOAM is investigated to assess the accuracy and industrial applications of those solvers. Finally an automated connected workflow (IoT) for turbine blade applications is presented.

Keywords: benchmarking, CFX, internet of things, openFOAM, time-accurate, turbomachinery

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Authors: T. M. Ismail, M. A. El-Salam

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A mathematical model study was carried out to investigate gasification of biomass fuels using high-temperature air and steam as a gasifying agent using high-temperature air up to 1000°C. In this study, a 2D computational fluid dynamics model was developed to study the gasification process in an updraft gasifier, considering drying, pyrolysis, combustion, and gasification reactions. The gas and solid phases were resolved using a Euler−Euler multiphase approach, with exchange terms for the momentum, mass, and energy. The standard k−ε turbulence model was used in the gas phase, and the particle phase was modeled using the kinetic theory of granular flow. The results show that the present model giving a promising way in its capability and sensitivity for the parameter effects that influence the gasification process.

Keywords: computational fluid dynamics, gasification, biomass fuel, fixed bed gasifier

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Authors: Semeh Ben Salem, Sami Naouali, Moetez Sallami

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The increasing amount of collected data has limited the performance of the current analyzing algorithms. Thus, developing new cost-effective algorithms in terms of complexity, scalability, and accuracy raised significant interests. In this paper, a modified effective k-means based algorithm is developed and experimented. The new algorithm aims to reduce the computational load without significantly affecting the quality of the clusterings. The algorithm uses the City Block distance and a new stop criterion to guarantee the convergence. Conducted experiments on a real data set show its high performance when compared with the original k-means version.

Keywords: pattern recognition, global terrorism database, Manhattan distance, k-means clustering, terrorism data analysis

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Authors: Jiao F. Huang, Shi Chen, Shu C. Duan, Gang H. Wang

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Due to its complex spatial structure as well as dynamic temporal evolution, an analytic solution of an X-pinch process is out of question, and numerical simulation becomes an important tool in X-pinch studies. Intrinsically, simulations of X-pinch are three-dimensional (3D) because of the specific structure of its load. Furthermore, in order to resolve both its μm-scales and ns-durations, fine spatial mesh grid and short time steps are usually adopted. The resulting large computational scales make the parallelization of codes a vital problem to be solved if any practical simulations are to be carried out. In this work, we report OpenMP parallelization of our 3D magnetohydrodynamic (MHD) code FOI-PERFECT. Results of test runs confirm that computational efficiency has been improved after parallelization, and both the sequential and parallel versions give the same physical results under the same initial conditions.

Keywords: MHD simulation, OpenMP, parallelization, X-pinch

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Authors: Jagroop Singh Sidhu, Buta Singh

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A low computational deblocking filter including three frequency related modes (smooth mode, intermediate mode, and non-smooth mode for low-frequency, mid-frequency, and high frequency regions, respectively) is proposed. The suggested approach requires zero additions, zero subtractions, zero multiplications (for intermediate region), no divisions (for non-smooth region) and no comparison. The suggested method thus keeps the computation lower and thus suitable for image coding systems based on blocks. Comparison of average number of operations for smooth, non-smooth, intermediate (per pixel vector for each block) using filter suggested by Chen and the proposed method filter suggests that the proposed filter keeps the computation lower and is thus suitable for fast processing algorithms.

Keywords: blocking artifacts, computational complexity, non-smooth, intermediate, smooth

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Authors: Samira Laidaoui, Mohammed Djermane, Nazihe Terfaya

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The fluid-structure coupling is a natural phenomenon which reflects the effects of two continuums: fluid and structure of different types in the reciprocal action on each other, involving knowledge of elasticity and fluid mechanics. The solution for such problems is based on the relations of continuum mechanics and is mostly solved with numerical methods. It is a computational challenge to solve such problems because of the complex geometries, intricate physics of fluids, and complicated fluid-structure interactions. The way in which the interaction between fluid and solid is described gives the largest opportunity for reducing the computational effort. In this paper, a problem of fluid structure interaction is investigated with two-way coupling method. The formulation Arbitrary Lagrangian-Eulerian (ALE) was used, by considering a dynamic grid, where the solid is described by a Lagrangian formulation and the fluid by a Eulerian formulation. The simulation was made on the ANSYS software.

Keywords: ALE, coupling, FEM, fluid-structure, interaction, one-way method, two-way method

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Authors: Usama Mohamed, Sam Booth, Aliysn J. Nedoma

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As part of the transition to electric vehicles, there has been a recent increase in demand for battery manufacturing. Cathodes typically account for approximately 50% of the total lithium-ion battery cell cost and are a pivotal factor in determining the viability of new industrial infrastructure. Cathodes which offer lower costs whilst maintaining or increasing performance, such as nickel-rich layered cathodes, have a significant competitive advantage when scaling up the manufacturing process. This project evaluates the techno-economic value proposition of an integrated industrial scale cathode active material (CAM) production process, closing the mass and energy balances, and optimizing the operation conditions using a sensitivity analysis. This is done by developing a process model of a co-precipitation synthesis route using Aspen Plus software and validated based on experimental data. The mechanism chemistry and equilibrium conditions were established based on previous literature and HSC-Chemistry software. This is then followed by integrating the energy streams, adding waste recovery and treatment processes, as well as testing the effect of key parameters (temperature, pH, reaction time, etc.) on CAM production yield and emissions. Finally, an economic analysis estimating the fixed and variable costs (including capital expenditure, labor costs, raw materials, etc.) to calculate the cost of CAM ($/kg and $/kWh), total plant cost ($) and net present value (NPV). This work sets the foundational blueprint for future research into sustainable industrial scale processes for CAM manufacturing.

Keywords: cathodes, industrial production, nickel-rich layered cathodes, process modelling, techno-economic analysis

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Authors: War War Min Swe, Aung Myat Thu, Khin Cho Thet, Zaw Moe Htet, Thuzar Mon

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The main parameter of the orifice hole diameter was designed according to the range of throttle diameter ratio which gave the required discharge coefficient. The discharge coefficient is determined by difference diameter ratios. The value of discharge coefficient is 0.958 occurred at throttle diameter ratio 0.5. The throttle hole diameter is 80 mm. The flow analysis is done numerically using ANSYS 17.0, computational fluid dynamics. The flow velocity was analyzed in the upstream and downstream of the orifice meter. The downstream velocity of non-standard orifice meter is 2.5% greater than that of standard orifice meter. The differential pressure is 515.379 Pa in standard orifice.

Keywords: CFD-CFX, discharge coefficients, flow characteristics, inclined

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Authors: Hasan Jumaah Mrayeh, Fue-Sang Lien

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ANSYS Fluent will be used to simulate Computational Fluid Dynamics (CFD) for an efficient lens and nozzle design which will be explained in this paper. We have designed and characterized an aerodynamic lens and a divergent nozzle for focusing flow that transmits sub 25 nm particles through the aerodynamic lens. The design of the lens and nozzle has been improved using CFD for particle trajectories. We obtained a case for calculating nanoparticles (25 nm) flowing through the aerodynamic lens and divergent nozzle. Nanoparticles are transported by air, which is pumped into the aerodynamic lens through the nozzle at 1 atmospheric pressure. We have also developed a computational methodology that can determine the exact focus characteristics of aerodynamic lens systems. Particle trajectories were traced using the Lagrange approach. The simulation shows the ability of the aerodynamic lens to focus on 25 nm particles after using a divergent nozzle.

Keywords: aerodynamic lens, divergent nozzle, ANSYS Fluent, Lagrange approach

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Authors: Dipak Sen, Rajdeep Ghosh

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This paper presents a computational study of steady state three dimensional very high turbulent flow and heat transfer characteristics in a constant temperature-surfaced circular duct fitted with 900 hemispherical inline baffles. The computations are based on realizable k-ɛ model with standard wall function considering the finite volume method, and the SIMPLE algorithm has been implemented. Computational Study are carried out for Reynolds number, Re ranging from 80000 to 120000, Prandtl Number, Pr of 0.73, Pitch Ratios, PR of 1,2,3,4,5 based on the hydraulic diameter of the channel, hydrodynamic entry length, thermal entry length and the test section. Ansys Fluent 15.0 software has been used to solve the flow field. Study reveals that circular pipe having baffles has a higher Nusselt number and friction factor compared to the smooth circular pipe without baffles. Maximum Nusselt number and friction factor are obtained for the PR=5 and PR=1 respectively. Nusselt number increases while pitch ratio increases in the range of study; however, friction factor also decreases up to PR 3 and after which it becomes almost constant up to PR 5. Thermal enhancement factor increases with increasing pitch ratio but with slightly decreasing Reynolds number in the range of study and becomes almost constant at higher Reynolds number. The computational results reveal that optimum thermal enhancement factor of 900 inline hemispherical baffle is about 1.23 for pitch ratio 5 at Reynolds number 120000.It also shows that the optimum pitch ratio for which the baffles can be installed in such very high turbulent flows should be 5. Results show that pitch ratio and Reynolds number play an important role on both fluid flow and heat transfer characteristics.

Keywords: friction factor, heat transfer, turbulent flow, circular duct, baffle, pitch ratio

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Authors: Kyoungjin Kim

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Nanoscale thermites such as the composite mixture of nano-sized aluminum and molybdenum trioxide powders possess several technical advantages such as much higher reaction rate and shorter ignition delay, when compared to the conventional energetic formulations made of micron-sized metal and oxidizer particles. In this study, the self-propagation of combustion wave in compacted pellets of nanoscale thermite composites is modeled and computationally investigated by utilizing the activation energy reduction of aluminum particles due to nanoscale particle sizes. The present computational model predicts the speed of combustion wave propagation which is good agreement with the corresponding experiments of thermite reaction. Also, several characteristics of thermite reaction in nanoscale composites are discussed including the ignition delay and combustion wave structures.

Keywords: nanoparticles, thermite reaction, combustion wave, numerical modeling

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Authors: Homin Kim, Hyungjo Byun, Jinyoung Do, Yongil Lee, Hyunho Shin, Seungbae Lee

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Engine room of mobile hydraulic vehicle is densely packed with an engine and many hydraulic components mostly generating heat and sound. Though hydraulic oil cooler, ATF cooler, and axle oil cooler etc. are added to vehicle cooling system of mobile vehicle, the overheating may cause downgraded performance and frequent failures. In order to improve thermal and acoustic environment of engine room, the computational approaches by Computational Fluid Dynamics (CFD) and Boundary Element Method (BEM) are used together with necessary modal analysis of belt-driven system. The engine room design layout and process, which satisfies the design objectives of sound power level and temperature levels of radiator water, charged air cooler, transmission and hydraulic oil coolers, is discussed.

Keywords: acoustics, CFD, engine room design, mobile hydraulics

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Authors: Leila Safazadeh, Brad Berron

Abstract:

Self-assembled monolayers have tremendous impact in interfacial science, due to the unique opportunity they offer to tailor surface properties. Low-density self-assembled monolayers are an emerging class of monolayers where the environment-interfacing portion of the adsorbate has a greater level of conformational freedom when compared to traditional monolayer chemistries. This greater range of motion and increased spacing between surface-bound molecules offers new opportunities in tailoring adsorption phenomena in sensing systems. In particular, we expect low-density surfaces to offer a unique opportunity to intercalate surface bound ligands into the secondary structure of protiens and other macromolecules. Additionally, as many conventional sensing surfaces are built upon gold surfaces (SPR or QCM), these surfaces must be compatible with gold substrates. Here, we present the first stable method of generating low-density self assembled monolayer surfaces on gold for the analysis of their interactions with protein targets. Our approach is based on the 2:1 addition of thiol-yne chemistry to develop new classes of y-shaped adsorbates on gold, where the environment-interfacing group is spaced laterally from neighboring chemical groups. This technique involves an initial deposition of a crystalline monolayer of 1,10 decanedithiol on the gold substrate, followed by grafting of a low-packed monolayer on through a photoinitiated thiol-yne reaction in presence of light. Orthogonality of the thiol-yne chemistry (commonly referred to as a click chemistry) allows for preparation of low-density monolayers with variety of functional groups. To date, carboxyl, amine, alcohol, and alkyl terminated monolayers have been prepared using this core technology. Results from surface characterization techniques such as FTIR, contact angle goniometry and electrochemical impedance spectroscopy confirm the proposed low chain-chain interactions of the environment interfacing groups. Reductive desorption measurements suggest a higher stability for the click-LDMs compared to traditional SAMs, along with the equivalent packing density at the substrate interface, which confirms the proposed stability of the monolayer-gold interface. In addition, contact angle measurements change in the presence of an applied potential, supporting our description of a surface structure which allows the alkyl chains to freely orient themselves in response to different environments. We are studying the differences in protein adsorption phenomena between well packed and our loosely packed surfaces, and we expect this data will be ready to present at the GRC meeting. This work aims to contribute biotechnology science in the following manner: Molecularly imprinted polymers are a promising recognition mode with several advantages over natural antibodies in the recognition of small molecules. However, because of their bulk polymer structure, they are poorly suited for the rapid diffusion desired for recognition of proteins and other macromolecules. Molecularly imprinted monolayers are an emerging class of materials where the surface is imprinted, and there is not a bulk material to impede mass transfer. Further, the short distance between the binding site and the signal transduction material improves many modes of detection. My dissertation project is to develop a new chemistry for protein-imprinted self-assembled monolayers on gold, for incorporation into SPR sensors. Our unique contribution is the spatial imprinting of not only physical cues (seen in current imprinted monolayer techniques), but to also incorporate complementary chemical cues. This is accomplished through a photo-click grafting of preassembled ligands around a protein template. This conference is important for my development as a graduate student to broaden my appreciation of the sensor development beyond surface chemistry.

Keywords: low-density self-assembled monolayers, thiol-yne click reaction, molecular imprinting

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Authors: Emily Rabe, Stephanie Candelaria, Rachel Malone, Olivia Lenz, Greg Newbloom

Abstract:

Electrodialysis (ED) is a well-developed technology for ion removal in a variety of applications. However, many industries generate harsh wastewater streams that are incompatible with traditional ion exchange membranes. Membrion® has developed novel ceramic-based ion exchange membranes (IEMs) offering several advantages over traditional polymer membranes: high performance in low pH, chemical resistance to oxidizers, and a rigid structure that minimizes swelling. These membranes are synthesized with our patented silane-based sol-gel techniques. The pore size, shape, and network structure are engineered through a molecular self-assembly process where thermodynamic driving forces are used to direct where and how pores form. Either cationic or anionic groups can be added within the membrane nanopore structure to create cation- and anion-exchange membranes. The ceramic IEMs are produced on a roll-to-roll manufacturing line with low-temperature processing. Membrane performance testing is conducted using in-house permselectivity, area-specific resistance, and ED stack testing setups. Ceramic-based IEMs show comparable performance to traditional IEMs and offer some unique advantages. Long exposure to highly acidic solutions has a negligible impact on ED performance. Additionally, we have observed stable performance in the presence of strong oxidizing agents such as hydrogen peroxide. This stability is expected, as the ceramic backbone of these materials is already in a fully oxidized state. This data suggests ceramic membranes, made using sol-gel chemistry, could be an ideal solution for acidic and/or oxidizing wastewater streams from processes such as semiconductor manufacturing and mining.

Keywords: ion exchange, membrane, silane chemistry, nanostructure, wastewater

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Authors: Belkheir Noura, Rabah Kerfah, Boumehani Abdellah

Abstract:

The influence of solidity variations on the aerodynamic performance of H type vertical axis wind turbine is studied in this paper. The wind turbine model used in this paper is the three-blade wind turbine with the symmetrical airfoil, NACA0021. The length of the chord is 0.265m. Numerical investigations were implemented for the different solidity by changing the radius and blade number. A two-dimensional model of the wind turbine is employed. The approach a Reynolds-Averaged Navier–Stokes equations, completed by the K- ώ SST turbulence model, is used. Motion mesh model capability of a computational fluid dynamics (CFD) solver is used. For each value of the solidity, the aerodynamics performances and the characteristics of the flow field are studied at several values of the tip speed ratio, λ = 0.5 to λ = 3, with an incoming wind speed of 8 m/s. The results show that increasing the number of blades will reduce the maximum value of the power coefficient of the wind turbine. Also, for the VAWT with a lower solidity can obtain the maximum Cp at a high tip speed ratio. The effects of changing the radius and blade number on aerodynamic performance are almost the same. Finally, for the validation, experimental data from the literature and computational results were compared. In conclusion, to study the influence of the solidity in the performances of the wind turbine is to provide the reference for the design of H type vertical axis wind turbines.

Keywords: wind energy, darrieus h type vertical axis wind turbine, computational fluid dynamic, solidity

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Authors: Kamran Siddique, Hiroyuki Asada, Yoshifumi Ogami

Abstract:

Micro gas turbine (MGT) nowadays has a wide variety of applications from drones to hybrid electric vehicles. As microfabrication technology getting better, the size of MGT is getting smaller. Overall performance of MGT is dependent on the individual components. Each component’s performance is dependent and interrelated with another component. Therefore, careful consideration needs to be given to each and every individual component of MGT. In this study, the focus is on improving the performance of the compressor in order to improve the overall performance of MGT. Computational Fluid Dynamics (CFD) is being performed using the software FLUENT to analyze the design of a micro compressor. Operating parameters like mass flow rate and RPM, and design parameters like inner blade angle (IBA), outer blade angle (OBA), blade thickness and number of blades are varied to study its effect on the performance of the compressor. Pressure ratio is used as a tool to measure the performance of the compressor. Higher the pressure ratio, better the design is. In the study, target mass flow rate is 0.2 g/s and RPM to be less than or equal to 900,000. So far, a pressure ratio of above 3 has been achieved at 0.2 g/s mass flow rate with 5 rotor blades, 0.36 mm blade thickness, 94.25 degrees OBA and 10.46 degrees IBA. The design in this study differs from a regular centrifugal compressor used in conventional gas turbines such that compressor is designed keeping in mind ease of manufacturability. So, this study proposes a compressor design which has a good pressure ratio, and at the same time, it is easy to manufacture using current microfabrication technologies.

Keywords: computational fluid dynamics, FLUENT microfabrication, RPM

Procedia PDF Downloads 115

Authors: Kalliopi Kanaki, Michael Kalogiannakis

Abstract:

Nowadays, in the digital era, the early acquisition of basic programming skills and knowledge is encouraged, as it facilitates students’ exposure to computational thinking and empowers their creativity, problem-solving skills, and cognitive development. More and more researchers and educators investigate the introduction of computational thinking in K-12 since it is expected to be a fundamental skill for everyone by the middle of the 21st century, just like reading, writing and arithmetic are at the moment. In this paper, a doctoral research in the process is presented, which investigates the infusion of computational thinking into science curriculum in early childhood education. The whole attempt aims to develop young children’s computational thinking by introducing them to the fundamental concepts of object-oriented programming in an enjoyable, yet educational framework. The backbone of the research is the digital environment PhysGramming (an abbreviation of Physical Science Programming), which provides children the opportunity to create their own digital games, turning them from passive consumers to active creators of technology. PhysGramming deploys an innovative hybrid schema of visual and text-based programming techniques, with emphasis on object-orientation. Through PhysGramming, young students are familiarized with basic object-oriented programming concepts, such as classes, objects, and attributes, while, at the same time, get a view of object-oriented programming syntax. Nevertheless, the most noteworthy feature of PhysGramming is that children create their own digital games within the context of physical science courses, in a way that provides familiarization with the basic principles of object-oriented programming and computational thinking, even though no specific reference is made to these principles. Attuned to the ethical guidelines of educational research, interventions were conducted in two classes of second grade. The interventions were designed with respect to the thematic units of the curriculum of physical science courses, as a part of the learning activities of the class. PhysGramming was integrated into the classroom, after short introductory sessions. During the interventions, 6-7 years old children worked in pairs on computers and created their own digital games (group games, matching games, and puzzles). The authors participated in these interventions as observers in order to achieve a realistic evaluation of the proposed educational framework concerning its applicability in the classroom and its educational and pedagogical perspectives. To better examine if the objectives of the research are met, the investigation was focused on six criteria; the educational value of PhysGramming, its engaging and enjoyable characteristics, its child-friendliness, its appropriateness for the purpose that is proposed, its ability to monitor the user’s progress and its individualizing features. In this paper, the functionality of PhysGramming and the philosophy of its integration in the classroom are both described in detail. Information about the implemented interventions and the results obtained is also provided. Finally, several limitations of the research conducted that deserve attention are denoted.

Keywords: computational thinking, early childhood education, object-oriented programming, physical science courses

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Authors: R. C. Law, Shirley Kang, T. Y. Hin, M. Z. Abdullah

Abstract:

LED technology has been evolving aggressively in recent years from incandescent bulb during older days to as small as chip scale package. It will continue to stay bright in future. As such, there is tremendous pressure to stay competitive in the market by optimizing products to next level of performance and reliability with the shortest time to market. This changes the conventional way of product design and development to virtual prototyping by means of Computer Aided Engineering (CAE). It comprises of the deployment of Finite Element Method (FEM) and Computational Fluid Dynamic (CFD). FEM accelerates the investigation for early detection of failures such as crack, improve the thermal performance of system and enhance solder joint reliability. CFD helps to simulate the flow pattern of molding material as a function of different temperature, molding parameters settings to evaluate failures like voids and displacement. This paper will briefly discuss the procedures and applications of FEM in thermal stress, solder joint reliability and CFD of compression molding in LED CSP. Integration of virtual prototyping in product development had greatly reduced the time to market. Many successful achievements with minimized number of evaluation iterations required in the scope of material, process setting, and package architecture variant have been materialized with this approach.

Keywords: LED, chip scale packaging (CSP), computational fluid dynamic (CFD), virtual prototyping

Procedia PDF Downloads 259