Search results for: computational experiment

Authors: Marie Guittonny-LarchevêQue

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In boreal Canada, industrial activities such as forestry, peat extraction and metal mines often occur nearby. At closure, mine waste storage facilities have to be reclaimed. On tailings storage facilities, tree plantations can achieve rapid restoration of forested landscapes. However, trees poorly grow in mine tailings and organic amendments like peat are required to improve tailings’ structure and nutrients. Canada is a well-known producer of horticultural quality peat, but some lower quality peats coming from areas adjacent to the reclaimed mines could allow successful revegetation. In particular, hemic peat coming from the bottom of peat-bogs is more decomposed than fibric peat and is less valued for horticulture. Moreover, forest peat is sometimes excavated and piled by the forest industry after cuttings to stimulate tree regeneration on the exposed mineral soil. The objective of this project was to compare the ability of peats of differing quality and origin to improve tailings structure, nutrients and tree development. A greenhouse experiment was conducted along one growing season in 2016 with a complete randomized block design combining 8 repetitions (blocks) x 2 tree species (Populus tremuloides and Pinus banksiana) x 6 substrates (tailings, commercial horticultural peat, and mixtures of tailings with commercial peat, forest peat, local fibric peat, or local hemic peat) x 2 fertilization levels (with or without mineral fertilization). The used tailings came from a gold mine and were low in sulfur and trace metals. The commercial peat had a slightly acidic pH (around 6) while other peats had a clearly acidic pH (around 3). However, mixing peat with slightly alkaline tailings resulted in a pH close to 7 whatever the tested peats. The macroporosity of mixtures was intermediate between the low values of tailings (4%) and the high values of commercial peat alone (34%). Seedling survival was lower on tailings for poplar compared to all other treatments, with or without fertilization. Survival and growth were similar among all treatments for pine. Fertilization had no impact on the maximal height and diameter of poplar seedlings but changed the relative performance of the substrates. When not fertilized, poplar seedlings grown in commercial peat were the highest and largest, and the smallest and slenderest in tailings, with intermediate values in mixtures. When fertilized, poplar seedlings grown in commercial peat were smaller and slender compared to all other substrates. However for this species, foliar, shoot, and root biomass production was the greatest in commercial peat and the lowest in tailings compared to all mixtures, whether fertilized or not. The mixture with local fibric peat provided the seedlings with the lowest foliar N concentrations compared to all other substrates whatever the species or the fertilization treatment. At the short-term, the performance of all the tested peats were close when mixed to tailings, showing that peats of lower quality could be valorized instead of using horticultural peat. These results demonstrate that intersectorial synergies in accordance with the principles of circular economy may be developed in boreal Canada between local industries around the reclamation of mine waste dumps.

Keywords: boreal trees, mine spoil, mine revegetation, intersectorial synergies

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Authors: Thomas Rowan, Mohammed Seaid

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A fast finite volume solver for multi-layered shallow water flows with mass exchange and an erodible bed is developed. This enables the user to solve a number of complex sediment-based problems including (but not limited to), dam-break over an erodible bed, recirculation currents and bed evolution as well as levy and dyke failure. This research develops methodologies crucial to the under-standing of multi-sediment fluvial mechanics and waterway design. In this model mass exchange between the layers is allowed and, in contrast to previous models, sediment and fluid are able to transfer between layers. In the current study we use a two-step finite volume method to avoid the solution of the Riemann problem. Entrainment and deposition rates are calculated for the first time in a model of this nature. In the first step the governing equations are rewritten in a non-conservative form and the intermediate solutions are calculated using the method of characteristics. In the second stage, the numerical fluxes are reconstructed in conservative form and are used to calculate a solution that satisfies the conservation property. This method is found to be considerably faster than other comparative finite volume methods, it also exhibits good shock capturing. For most entrainment and deposition equations a bed level concentration factor is used. This leads to inaccuracies in both near bed level concentration and total scour. To account for diffusion, as no vertical velocities are calculated, a capacity limited diffusion coefficient is used. The additional advantage of this multilayer approach is that there is a variation (from single layer models) in bottom layer fluid velocity: this dramatically reduces erosion, which is often overestimated in simulations of this nature using single layer flows. The model is used to simulate a standard dam break. In the dam break simulation, as expected, the number of fluid layers utilised creates variation in the resultant bed profile, with more layers offering a higher deviation in fluid velocity . These results showed a marked variation in erosion profiles from standard models. The overall the model provides new insight into the problems presented at minimal computational cost.

Keywords: erosion, finite volume method, sediment transport, shallow water equations

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Authors: Cristóbal Moënne-Loccoz, Rodrigo C. Vergara, Vladimir López, Domingo Mery, Diego Cosmelli

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Our daily interaction with computational interfaces is plagued of situations in which we go from inexperienced users to experts through self-motivated exploration of the same task. In many of these interactions, we must learn to find our way through a sequence of decisions and actions before obtaining the desired result. For instance, when drawing cash from an ATM machine, choices are presented in a step-by-step fashion so that a specific sequence of actions must be performed in order to produce the expected outcome. But, as they become experts in the use of such interfaces, do users adopt specific search and learning strategies? Moreover, if so, can we use this information to follow the process of expertise development and, eventually, predict future actions? This would be a critical step towards building truly adaptive interfaces that can facilitate interaction at different moments of the learning curve. Furthermore, it could provide a window into potential mechanisms underlying decision-making behavior in real world scenarios. Here we tackle this question using a simple game interface that instantiates a 4-level binary decision tree (BDT) sequential decision-making task. Participants have to explore the interface and discover an underlying concept-icon mapping in order to complete the game. We develop a Hidden Markov Model (HMM)-based approach whereby a set of stereotyped, hierarchically related search behaviors act as hidden states. Using this model, we are able to track the decision-making process as participants explore, learn and develop expertise in the use of the interface. Our results show that partitioning the problem space into such stereotyped strategies is sufficient to capture a host of exploratory and learning behaviors. Moreover, using the modular architecture of stereotyped strategies as a Mixture of Experts, we are able to simultaneously ask the experts about the user's most probable future actions. We show that for those participants that learn the task, it becomes possible to predict their next decision, above chance, approximately halfway through the game. Our long-term goal is, on the basis of a better understanding of real-world decision-making processes, to inform the construction of interfaces that can establish dynamic conversations with their users in order to facilitate the development of expertise.

Keywords: behavioral modeling, expertise acquisition, hidden markov models, sequential decision-making

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Authors: Syed Asif Hassan, Tabrej Khan

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Multiple sclerosis (MS) is a chronic demyelinating autoimmune disorder, of the central nervous system (CNS). In the present scenario, the current therapies either do not halt the progression of the disease or have side effects which limit the usage of current Disease Modifying Therapies (DMTs) for a longer period of time. Therefore, keeping the current treatment failure schema, we are focusing on screening novel analogues of the available DMTs that specifically bind and inhibit the Sphingosine1-phosphate receptor1 (S1PR1) thereby hindering the lymphocyte propagation toward CNS. The novel drug-like analogs molecule will decrease the frequency of relapses (recurrence of the symptoms associated with MS) with higher efficacy and lower toxicity to human system. In this study, an integrated approach involving ligand-based virtual screening protocol (Ultrafast Shape Recognition with CREDO Atom Types (USRCAT)) to identify the non-toxic drug like analogs of the approved DMTs were employed. The potency of the drug-like analog molecules to cross the Blood Brain Barrier (BBB) was estimated. Besides, molecular docking and simulation using Auto Dock Vina 1.1.2 and GOLD 3.01 were performed using the X-ray crystal structure of Mtb LprG protein to calculate the affinity and specificity of the analogs with the given LprG protein. The docking results were further confirmed by DSX (DrugScore eXtented), a robust program to evaluate the binding energy of ligands bound to the ligand binding domain of the Mtb LprG lipoprotein. The ligand, which has a higher hypothetical affinity, also has greater negative value. Further, the non-specific ligands were screened out using the structural filter proposed by Baell and Holloway. Based on the USRCAT, Lipinski’s values, toxicity and BBB analysis, the drug-like analogs of fingolimod and BG-12 showed that RTL and CHEMBL1771640, respectively are non-toxic and permeable to BBB. The successful docking and DSX analysis showed that RTL and CHEMBL1771640 could bind to the binding pocket of S1PR1 receptor protein of human with greater affinity than as compared to their parent compound (Fingolimod). In this study, we also found that all the drug-like analogs of the standard MS drugs passed the Bell and Holloway filter.

Keywords: antagonist, binding affinity, chemotherapeutics, drug-like, multiple sclerosis, S1PR1 receptor protein

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Authors: Manuel Salado, Mikel Rincón, Arkaitz Fidalgo, Roberto Fernandez, Senentxu Lanceros-Méndez

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Lithium-ion batteries (LIBs) are a promising technology for energy storage, but they suffer from safety concerns due to the use of flammable organic solvents in their liquid electrolytes. Solid-state electrolytes (SSEs) offer a potential solution to this problem, but they have their own limitations, such as poor ionic conductivity and high interfacial resistance. The aim of this research was to develop a new type of SSE based on metal-organic frameworks (MOFs) and ionic liquids (ILs). MOFs are porous materials with high surface area and tunable electronic properties, making them ideal for use in SSEs. ILs are liquid electrolytes that are non-flammable and have high ionic conductivity. A series of MOFs were synthesized, and their electrochemical properties were evaluated. The MOFs were then infiltrated with ILs to form a quasi-solid gel and solid xerogel SSEs. The ionic conductivity, interfacial resistance, and electrochemical performance of the SSEs were characterized. The results showed that the MOF-IL SSEs had significantly higher ionic conductivity and lower interfacial resistance than conventional SSEs. The SSEs also exhibited excellent electrochemical performance, with high discharge capacity and long cycle life. The development of MOF-IL SSEs represents a significant advance in the field of solid-state electrolytes. The high ionic conductivity and low interfacial resistance of the SSEs make them promising candidates for use in next-generation LIBs. The data for this research was collected using a variety of methods, including X-ray diffraction, scanning electron microscopy, and electrochemical impedance spectroscopy. The data was analyzed using a variety of statistical and computational methods, including principal component analysis, density functional theory, and molecular dynamics simulations. The main question addressed by this research was whether MOF-IL SSEs could be developed that have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. The results of this research demonstrate that MOF-IL SSEs are a promising new type of solid-state electrolyte for use in LIBs. The SSEs have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. These properties make them promising candidates for use in next-generation LIBs that are safer and have higher energy densities.

Keywords: energy storage, solid-electrolyte, ionic liquid, metal-organic-framework, electrochemistry, organic inorganic plastic crystal

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Authors: Surinder Pal, Ajay Gupta, Johny Khajuria

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Casting simulation helps visualize mold filling and casting solidification; predict related defects like cold shut, shrinkage porosity and hard spots; and optimize the casting design to achieve the desired quality with high yield. Flow and solidification of molten metals are, however, a very complex phenomenon that is difficult to simulate correctly by conventional computational techniques, especially when the part geometry is intricate and the required inputs (like thermo-physical properties and heat transfer coefficients) are not available. Simulation software is based on the process of modeling a real phenomenon with a set of mathematical formulas. It is, essentially, a program that allows the user to observe an operation through simulation without actually performing that operation. Simulation software is used widely to design equipment so that the final product will be as close to design specs as possible without expensive in process modification. Simulation software with real-time response is often used in gaming, but it also has important industrial applications. When the penalty for improper operation is costly, such as airplane pilots, nuclear power plant operators, or chemical plant operators, a mockup of the actual control panel is connected to a real-time simulation of the physical response, giving valuable training experience without fear of a disastrous outcome. The all casting simulation software has own requirements, like magma cast has only best for crack simulation. The latest generation software Auto CAST developed at IIT Bombay provides a host of functions to support method engineers, including part thickness visualization, core design, multi-cavity mold design with common gating and feeding, application of various feed aids (feeder sleeves, chills, padding, etc.), simulation of mold filling and casting solidification, automatic optimization of feeders and gating driven by the desired quality level, and what-if cost analysis. IIT Bombay has developed a set of applications for the foundry industry to improve casting yield and quality. Casting simulation is a fast and efficient solution for process for advanced tool which is the result of more than 20 years of collaboration with major industrial partners and academic institutions around the world. In this paper the process of casting simulation is studied.

Keywords: casting simulation software’s, simulation technique’s, casting simulation, processes

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Authors: Weirong Wang, Shenghong Huang, Xisheng Luo, Zhenyu Li

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Material mixing process and related dynamic issues at extreme compressing conditions have gained more and more concerns in last ten years because of the engineering appealings in inertial confinement fusion (ICF) and hypervelocity aircraft developments. However, there lacks models and methods that can handle fully coupled turbulent material mixing and complex fluid evolution under conditions of high energy density regime up to now. In aspects of macro hydrodynamics, three numerical methods such as direct numerical simulation (DNS), large eddy simulation (LES) and Reynolds-averaged Navier–Stokes equations (RANS) has obtained relative acceptable consensus under the conditions of low energy density regime. However, under the conditions of high energy density regime, they can not be applied directly due to occurrence of dissociation, ionization, dramatic change of equation of state, thermodynamic properties etc., which may make the governing equations invalid in some coupled situations. However, in view of micro/meso scale regime, the methods based on Molecular Dynamics (MD) as well as Monte Carlo (MC) model are proved to be promising and effective ways to investigate such issues. In this study, both classical MD and first-principle based electron force field MD (eFF-MD) methods are applied to investigate Richtmyer-Meshkov Instability of metal Lithium and gas Hydrogen (Li-H2) interface mixing at different shock loading speed ranging from 3 km/s to 30 km/s. It is found that: 1) Classical MD method based on predefined potential functions has some limits in application to extreme conditions, since it cannot simulate the ionization process and its potential functions are not suitable to all conditions, while the eFF-MD method can correctly simulate the ionization process due to its ‘ab initio’ feature; 2) Due to computational cost, the eFF-MD results are also influenced by simulation domain dimensions, boundary conditions and relaxation time choices, etc., in computations. Series of tests have been conducted to determine the optimized parameters. 3) Ionization induced by strong shock compression has important effects on Li-H2 interface evolutions of RMI, indicating a new micromechanism of RMI under conditions of high energy density regime.

Keywords: first-principle, ionization, molecular dynamics, material mixture, Richtmyer-Meshkov instability

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Authors: Victor Lopez-Richard, Rafael Schio Wengenroth Silva, Fabian Hartmann

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Memcomputing is a computational paradigm that combines information processing and storage on the same physical platform. Key elements for this topic are devices with an inherent memory, such as memristors, memcapacitors, and meminductors. Despite the widespread emergence of memory effects in various solid systems, a clear understanding of the basic microscopic mechanisms that trigger them is still a puzzling task. We report basic ingredients of the theory of solid-state transport, intrinsic to a wide range of mechanisms, as sufficient conditions for a memristive response that points to the natural emergence of memory. This emergence should be discernible under an adequate set of driving inputs, as highlighted by our theoretical prediction and general common trends can be thus listed that become a rule and not the exception, with contrasting signatures according to symmetry constraints, either built-in or induced by external factors at the microscopic level. Explicit analytical figures of merit for the memory modulation of the conductance are presented, unveiling very concise and accessible correlations between general intrinsic microscopic parameters such as relaxation times, activation energies, and efficiencies (encountered throughout various fields in Physics) with external drives: voltage pulses, temperature, illumination, etc. These building blocks of memory can be extended to a vast universe of materials and devices, with combinations of parallel and independent transport channels, providing an efficient and unified physical explanation for a wide class of resistive memory devices that have emerged in recent years. Its simplicity and practicality have also allowed a direct correlation with reported experimental observations with the potential of pointing out the optimal driving configurations. The main methodological tools used to combine three quantum transport approaches, Drude-like model, Landauer-Buttiker formalism, and field-effect transistor emulators, with the microscopic characterization of nonequilibrium dynamics. Both qualitative and quantitative agreements with available experimental responses are provided for validating the main hypothesis. This analysis also shades light on the basic universality of complex natural impedances of systems out of equilibrium and might help pave the way for new trends in the area of memory formation as well as in its technological applications.

Keywords: memories, memdevices, memristors, nonequilibrium states

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Authors: Tomilola J. Ajayi

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A category of nanovalves system containing the α-cyclodextrin (α-CD) ring on a stalk tethered to the pores of mesoporous silica nanoparticles (MSN) is theoretically and computationally modelled. This functions to control opening and blocking of the MSN pores for efficient targeted drug release system. Modeling of the nanovalves is based on the interaction between α-CD and the stalk (p-anisidine) in relation to pH variation. Conformational analysis was carried out prior to the formation of the inclusion complex, to find the global minimum of both neutral and protonated stalk. B3LYP/6-311G**(d, p) basis set was employed to attain all theoretically possible conformers of the stalk. Six conformers were taken into considerations, and the dihedral angle (θ) around the reference atom (N17) of the p-anisidine stalk was scanned from 0° to 360° at 5° intervals. The most stable conformer was obtained at a dihedral angle of 85.3° and was fully optimized at B3LYP/6-311G**(d, p) level of theory. The most stable conformer obtained from conformational analysis was used as the starting structure to create the inclusion complexes. 9 complexes were formed by moving the neutral guest into the α-CD cavity along the Z-axis in 1 Å stepwise while keeping the distance between dummy atom and OMe oxygen atom on the stalk restricted. The dummy atom and the carbon atoms on α-CD structure were equally restricted for orientation A (see Scheme 1). The generated structures at each step were optimized with B3LYP/6-311G**(d, p) methods to determine their energy minima. Protonation of the nitrogen atom on the stalk occurs at acidic pH, leading to unsatisfactory host-guest interaction in the nanogate; hence there is dethreading. High required interaction energy and conformational change are theoretically established to drive the release of α-CD at a certain pH. The release was found to occur between pH 5-7 which agreed with reported experimental results. In this study, we applied the theoretical model for the prediction of the experimentally observed pH-responsive nanovalves which enables blocking, and opening of mesoporous silica nanoparticles pores for targeted drug release system. Our results show that two major factors are responsible for the cargo release at acidic pH. The higher interaction energy needed for the complex/nanovalve formation to exist after protonation as well as conformational change upon protonation are driving the release due to slight pH change from 5 to 7.

Keywords: nanovalves, nanogate, mesoporous silica nanoparticles, cargo

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Authors: Ayman Hijazi, Witold Kwapinski, J. J. Leahy

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Finding a sustainable alternative energy to fossil fuel is an urgent need as various environmental challenges in the world arise. Therefore, formic acid (FA) decomposition has been an attractive field that lies at the center of the biomass platform, comprising a potential pool of hydrogen energy that stands as a distinct energy vector. Liquid FA features considerable volumetric energy density of 6.4 MJ/L and a specific energy density of 5.3 MJ/Kg that qualifies it in the prime seat as an energy source for transportation infrastructure. Additionally, the increasing research interest in FA decomposition is driven by the need for in-situ H₂ production, which plays a key role in the hydrogenation reactions of biomass into higher-value components. It is reported elsewhere in the literature that catalytic decomposition of FA is usually performed in poorly designed setups using simple glassware under magnetic stirring, thus demanding further energy investment to retain the used catalyst. Our work suggests an approach that integrates designing a distinct catalyst featuring magnetic properties with a robust setup that minimizes experimental & measurement discrepancies. One of the most prominent active species for the dehydrogenation/hydrogenation of biomass compounds is palladium. Accordingly, we investigate the potential of engrafting palladium metal onto functionalized magnetic nanoparticles as a heterogeneous catalyst to favor the production of CO-free H₂ gas from FA. Using an ordinary magnet to collect the spent catalyst renders core-shell magnetic nanoparticles as the backbone of the process. Catalytic experiments were performed in a jacketed batch reactor equipped with an overhead stirrer under an inert medium. Through a distinct approach, FA is charged into the reactor via a high-pressure positive displacement pump at steady-state conditions. The produced gas (H₂+CO₂) was measured by connecting the gas outlet to a measuring system based on the amount of the displaced water. The uniqueness of this work lies in designing a very responsive catalyst, pumping a consistent amount of FA into a sealed reactor running at steady-state mild temperatures, and continuous gas measurement, along with collecting the used catalyst without the need for centrifugation. Catalyst characterization using TEM, XRD, SEM, and CHN elemental analyzer provided us with details of catalyst preparation and facilitated new venues to alter the nanostructure of the catalyst framework. Consequently, the introduction of amine groups has led to appreciable improvements in terms of dispersion of the doped metals and eventually attaining nearly complete conversion (100%) of FA after 7 hours. The relative importance of the process parameters such as temperature (35-85°C), stirring speed (150-450rpm), catalyst loading (50-200mgr.), and Pd doping ratio (0.75-1.80wt.%) on gas yield was assessed by a Taguchi design-of-experiment based model. Experimental results showed that operating at a lower temperature range (35-50°C) yielded more gas, while the catalyst loading and Pd doping wt.% were found to be the most significant factors with P-values 0.026 & 0.031, respectively.

Keywords: formic acid decomposition, green catalysis, hydrogen, mesoporous silica, process optimization, nanoparticles

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Authors: A. F. Momin, D. V. Khakhar

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Granular materials consist of particulate particles found in nature and various industries that, due to gravity flow, behave macroscopically like liquids. A fundamental industrial unit operation is a hopper with inclined walls or a converging channel in which material flows downward under gravity and exits the storage bin through the bottom outlet. The simplest form of the flow corresponds to a wedge-shaped, quasi-two-dimensional geometry with smooth walls and radially directed gravitational force toward the apex of the wedge. These flows were examined using the Mohr-Coulomb criterion in the classic work of Savage (1965), while Ravi Prakash and Rao used the critical state theory (1988). The smooth-wall radial gravity (SWRG) wedge-shaped hopper is simulated using the discrete element method (DEM) to test existing theories. DEM simulations involve the solution of Newton's equations, taking particle-particle interactions into account to compute stress and velocity fields for the flow in the SWRG system. Our computational results are consistent with the predictions of Savage (1965) and Ravi Prakash and Rao (1988), except for the region near the exit, where both viscous and frictional effects are present. To further comprehend this behaviour, a parametric analysis is carried out to analyze the rheology of wedge-shaped hoppers by varying the orifice diameter, wedge angle, friction coefficient, and stiffness. The conclusion is that velocity increases as the flow rate increases but decreases as the wedge angle and friction coefficient increase. We observed no substantial changes in velocity due to varying stiffness. It is anticipated that stresses at the exit result from the transfer of momentum during particle collisions; for this reason, relationships between viscosity and shear rate are shown, and all data are collapsed into a single curve. In addition, it is demonstrated that viscosity and volume fraction exhibit power law correlations with the inertial number and that all the data collapse into a single curve. A continuum model for determining granular flows is presented using empirical correlations.

Keywords: discrete element method, gravity flow, smooth-wall, wedge-shaped hoppers

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Authors: Benedictus Asriparusa, Lathifah Al Hakimi, Aulia Husada

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A large amount of energy is being wasted by the release of natural gas associated with the oil industry. This release interrupts the environment particularly atmosphere layer condition globally which contributes to global warming impact. This research presents an overview of the methods employed by researchers in PT. Chevron Pacific Indonesia in the Minas area to determine a new prediction method of measuring and reducing gas flaring and its emission. The method emphasizes advanced research which involved analytical studies, numerical studies, modeling, and computer simulations, amongst other techniques. A flaring system is the controlled burning of natural gas in the course of routine oil and gas production operations. This burning occurs at the end of a flare stack or boom. The combustion process releases emissions of greenhouse gases such as NO2, CO2, SO2, etc. This condition will affect the chemical composition of air and environment around the boundary layer mainly during transition season. Transition season in Indonesia is absolutely very difficult condition to predict its pattern caused by the difference of two air mass conditions. This paper research focused on transition season in 2013. A simulation to create the new pattern of the pollutants distribution is needed. This paper has outlines trends in gas flaring modeling and current developments to predict the dominant variables in the pollutants distribution. A Fluent model is used to simulate the distribution of pollutants gas coming out of the stack, whereas WRF model output is used to overcome the limitations of the analysis of meteorological data and atmospheric conditions in the study area. Based on the running model, the most influence factor was wind speed. The goal of the simulation is to predict the new pattern based on the time of fastest wind and slowest wind occurs for pollutants distribution. According to the simulation results, it can be seen that the fastest wind (last of March) moves pollutants in a horizontal direction and the slowest wind (middle of May) moves pollutants vertically. Besides, the design of flare stack in compliance according to EPA Oil and Gas Facility Stack Parameters likely shows pollutants concentration remains on the under threshold NAAQS (National Ambient Air Quality Standards).

Keywords: flare motion, new prediction, pollutants distribution, transition season, WRF model

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Authors: T. Ul Rehman, S. Agnello, F. M. Gelardi, M. M. Calvino, G. Lazzara, G. Buscarino, M. Cannas

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Metal-Organic Frameworks (MOFs) have emerged as promising candidates for detecting metal ions owing to their large surface area, customizable porosity, and diverse functionalities. In recent years, there has been a surge in research focused on MOFs with luminescent properties. These frameworks are constructed through coordinated bonding between metal ions and multi-dentate ligands, resulting in inherent fluorescent structures. Their luminescent behavior is influenced by factors like structural composition, surface morphology, pore volume, and interactions with target analytes, particularly metal ions. MOFs exhibit various sensing mechanisms, including photo-induced electron transfer (PET) and charge transfer processes such as ligand-to-metal (LMCT) and metal-to-ligand (MLCT) transitions. Among these, MIL-53(Al) stands out due to its flexibility, stability, and specific affinity towards certain metal ions, making it a promising platform for selective metal ion sensing. This study investigates the structural, thermal, and luminescent properties of MIL-53(Al) metal-organic framework (MOF) upon Fe3+ cation exchange. Two separate sets of samples were prepared to activate the MOF powder at different temperatures. The first set of samples, referred to as MIL-53(Al), activated (120°C), was prepared by activating the raw powder in a glass tube at 120°C for 12 hours and then sealing it. The second set of samples, referred to as MIL-53(Al), activated (300°C), was prepared by activating the MIL-53(Al) powder in a glass tube at 300°C for 70 hours. Additionally, 25 mg of MIL-53(Al) powder was dispersed in 5 mL of Fe3+ solution at various concentrations (0.1-100 mM) for the cation exchange experiment. The suspension was centrifuged for five minutes at 10,000 rpm to extract MIL-53(Al) powder. After three rounds of washing with ultrapure water, MIL-53(Al) powder was heated at 120°C for 12 hours. For PXRD and TGA analyses, a sample of the obtained MIL-53(Al) was used. We also activated the cation-exchanged samples for time-resolved photoluminescence (TRPL) measurements at two distinct temperatures (120 and 300°C) for comparative analysis. Powder X-ray diffraction patterns reveal amorphization in samples with higher Fe3+ concentrations, attributed to alterations in coordination environments and ion exchange dynamics. Thermal decomposition analysis shows reduced weight loss in Fe3+-exchanged MOFs, indicating enhanced stability due to stronger metal-ligand bonds and altered decomposition pathways. Raman spectroscopy demonstrates intensity decrease, shape disruption, and frequency shifts, indicative of structural perturbations induced by cation exchange. Photoluminescence spectra exhibit ligand-based emission (π-π* or n-π*) and ligand-to-metal charge transfer (LMCT), influenced by activation temperature and Fe3+ incorporation. Quenching of luminescence intensity and shorter lifetimes upon Fe3+ exchange result from structural distortions and Fe3+ binding to organic linkers. In a nutshell, this research underscores the complex interplay between composition, structure, and properties in MOFs, offering insights into their potential for diverse applications in catalysis, gas storage, and luminescent devices.

Keywords: Fe³⁺ cation exchange, luminescent metal-organic frameworks (LMOFs), MIL-53(Al), solid-state analysis

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Authors: Pin Xiu Chen, Shang Liang Chen

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A virtualized software controller is developed in this research to replace traditional hardware control units. This virtualized software controller transfers motion interpolation calculations from the motion control units of end devices to edge computing platforms, thereby reducing the end devices' computational load and hardware requirements and making maintenance and updates easier. The study also applies the concept of microservices, dividing the control system into several small functional modules and then deploy into a cloud data server. This reduces the interdependency among modules and enhances the overall system's flexibility and scalability. Finally, with containerization technology, the system can be deployed and started in a matter of seconds, which is more efficient than traditional virtual machine deployment methods. Furthermore, this virtualized software controller communicates with end control devices via wireless networks, making the placement of production equipment or the redesign of processes more flexible and no longer limited by physical wiring. To handle the large data flow and maintain low-latency transmission, this study integrates 5G technology, fully utilizing its high speed, wide bandwidth, and low latency features to achieve rapid and stable remote machine control. An experimental setup is designed to verify the feasibility and test the performance of this framework. This study designs a smart manufacturing site with a 5G communication architecture, serving as a field for experimental data collection and performance testing. The smart manufacturing site includes one robotic arm, three Computer Numerical Control machine tools, several Input/Output ports, and an edge computing architecture. All machinery information is uploaded to edge computing servers and cloud servers via 5G communication and the Internet of Things framework. After analysis and computation, this information is converted into motion control commands, which are transmitted back to the relevant machinery for motion control through 5G communication. The communication time intervals at each stage are calculated using the C++ chrono library to measure the time difference for each command transmission. The relevant test results will be organized and displayed in the full-text.

Keywords: 5G, MEC, microservices, virtualized software controller, smart manufacturing

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Authors: Birgit A. A. Solem, Kristin Bentsen

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Scholarly attention in entrepreneurship is currently directed towards understanding entrepreneurial venture creation as a process -the journey of new economic activities from nonexistence to existence often studied through flow- or network models. To complement existing research on entrepreneurial venture creation with more interactivity-based research of organized activities, this study examines two pop-up stores as anchor events involving on-site activities of fifteen participating entrepreneurs launching their new ventures. The pop-up stores were arranged in two middle-sized Norwegian cities and contained different brand stores that brought together actors of sub-networks and communities executing venture creation activities. The pop-up stores became on-site arenas for the entrepreneurs to create, maintain, and rejuvenate their networks, at the same time as becoming venues for temporal coordination of activities involving existing and potential customers in their venture creation. In this work, we apply a conceptual framework based on frequently addressed dilemmas within entrepreneurship theory (discovery/creation, causation/effectuation) to further shed light on the broad aspect of on-site anchor event activities and their venture creation outcomes. The dilemma-based concepts are applied as an analytic toolkit to pursue answers regarding the nature of anchor event activities typically found within entrepreneurial venture creation and how these anchor event activities affect entrepreneurial venture creation outcomes. Our study combines researcher participation with 200 hours of observation and twenty in-depth interviews. Data analysis followed established guidelines for hermeneutic analysis and was intimately intertwined with ongoing data collection. Data was coded and categorized in NVivo 12 software, and iterated several times as patterns were steadily developing. Our findings suggest that core anchor event activities typically found within entrepreneurial venture creation are; a concept- and product experimentation with visitors, arrangements to socialize (evening specials, auctions, and exhibitions), store-in-store concepts, arranged meeting places for peers and close connection with municipality and property owners. Further, this work points to four main entrepreneurial venture creation outcomes derived from the core anchor event activities; (1) venture attention, (2) venture idea-realization, (3) venture collaboration, and (4) venture extension. Our findings show that, depending on which anchor event activities are applied, the outcomes vary. Theoretically, this study offers two main implications. First, anchor event activities are both discovered and created, following the logic of causation, at the same time as being experimental, based on “learning by doing” principles of effectuation during the execution. Second, our research enriches prior studies on venture creation as a process. In this work, entrepreneurial venture creation activities and outcomes are understood through pop-up stores as on-site anchor event arenas, particularly suitable for interactivity-based research requested by the entrepreneurship field. This study also reveals important managerial implications, such as that entrepreneurs should allow themselves to find creative physical venture creation arenas (e.g., pop-up stores, showrooms), as well as collaborate with partners when discovering and creating concepts and activities based on new ideas. In this way, they allow themselves to both strategically plan for- and continually experiment with their venture.

Keywords: anchor event, interactivity-based research, pop-up store, entrepreneurial venture creation

Procedia PDF Downloads 67

Authors: Hazel James P. Agngarayngay, Arnold R. Elepaño

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Mango is the third most important export fruit in the Philippines. Despite the expanding mango trade in world market, problems on postharvest losses caused by pests and diseases are still prevalent. Many disease control and pest disinfestation methods have been studied and adopted. Heat treatment is necessary to eliminate pests and diseases to be able to pass the quarantine requirements of importing countries. During heat treatments, temperature and time are critical because fruits can easily be damaged by over-exposure to heat. Modeling the process enables researchers and engineers to study the behaviour of temperature distribution within the fruit over time. Understanding physical processes through modeling and simulation also saves time and resources because of reduced experimentation. This research aimed to simulate the heat transfer mechanism and predict the temperature distribution in ‘Carabao' mangoes during hot water treatment (HWT) and extended hot water treatment (EHWT). The simulation was performed in ANSYS CFD Software, using ANSYS CFX Solver. The simulation process involved model creation, mesh generation, defining the physics of the model, solving the problem, and visualizing the results. Boundary conditions consisted of the convective heat transfer coefficient and a constant free stream temperature. The three-dimensional energy equation for transient conditions was numerically solved to obtain heat flux and transient temperature values. The solver utilized finite volume method of discretization. To validate the simulation, actual data were obtained through experiment. The goodness of fit was evaluated using mean temperature difference (MTD). Also, t-test was used to detect significant differences between the data sets. Results showed that the simulations were able to estimate temperatures accurately with MTD of 0.50 and 0.69 °C for the HWT and EHWT, respectively. This indicates good agreement between the simulated and actual temperature values. The data included in the analysis were taken at different locations of probe punctures within the fruit. Moreover, t-tests showed no significant differences between the two data sets. Maximum heat fluxes obtained at the beginning of the treatments were 394.15 and 262.77 J.s-1 for HWT and EHWT, respectively. These values decreased abruptly at the first 10 seconds and gradual decrease was observed thereafter. Data on heat flux is necessary in the design of heaters. If underestimated, the heating component of a certain machine will not be able to provide enough heat required by certain operations. Otherwise, over-estimation will result in wasting of energy and resources. This study demonstrated that the simulation was able to estimate temperatures accurately. Thus, it can be used to evaluate the influence of various treatment conditions on the temperature-time history in mangoes. When combined with information on insect mortality and quality degradation kinetics, it could predict the efficacy of a particular treatment and guide appropriate selection of treatment conditions. The effect of various parameters on heat transfer rates, such as the boundary and initial conditions as well as the thermal properties of the material, can be systematically studied without performing experiments. Furthermore, the use of ANSYS software in modeling and simulation can be explored in modeling various systems and processes.

Keywords: heat transfer, heat treatment, mango, modeling and simulation

Procedia PDF Downloads 233

Authors: B. Vadiraj, S. N. Omkar, B. Kapil Bharadwaj, Yash Vardhan Gupta

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During manned exploration of space, missions will require astronaut crewmembers to perform Extra Vehicular Activities (EVAs) for a variety of tasks. These EVAs take place after long periods of operations in space, and in and around unique vehicles, space structures and systems. Considering the remoteness and time spans in which these vehicles will operate, EVA system operations should utilize common worksites, tools and procedures as much as possible to increase the efficiency of training and proficiency in operations. All of the preparations need to be carried out based on studies of astronaut motions. Until now, development and training activities associated with the planned EVAs in Russian and U.S. space programs have relied almost exclusively on physical simulators. These experimental tests are expensive and time consuming. During the past few years a strong increase has been observed in the use of computer simulations due to the fast developments in computer hardware and simulation software. Based on this idea, an effort to develop a computational simulation system to model human dynamic motion for EVA is initiated. This study focuses on the simulation of an astronaut moving the orbital replaceable units into the worksites or removing them from the worksites. Our physics-based methodology helps fill the gap in quantitative analysis of astronaut EVA by providing a multisegment human arm model. Simulation work described in the study improves on the realism of previous efforts, incorporating joint stops to account for the physiological limits of range of motion. To demonstrate the utility of this approach human arm model is simulated virtually using ADAMS/LifeMOD® software. Kinematic mechanism for the astronaut’s task is studied from joint angles and torques. Simulation results obtained is validated with numerical simulation based on the principles of Newton-Euler method. Torques determined using mathematical model are compared among the subjects to know the grace and consistency of the task performed. We conclude that due to uncertain nature of exploration-class EVA, a virtual model developed using multibody dynamics approach offers significant advantages over traditional human modeling approaches.

Keywords: extra vehicular activity, biomechanics, inverse kinematics, human body modeling

Procedia PDF Downloads 321

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

Procedia PDF Downloads 162

Authors: Vijay Kumar, G. K. Grewal, Prasad S. Burange

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India is one of the largest cultivators of cotton in the world. Among the various constraints, insect pests are posing a major hurdle to the success of cotton cultivation. Various bollworms, including the pink bollworm, Pectinophora gossypiella (Saunders), cause serious losses in India, China, Pakistan, Egypt, Brazil, tropical America, and Africa, etc. Bt cotton cultivars having Cry genes were introduced in India in 2002 (Cry1Ac) and 2006 (Cry1Ac+ Cry2Ab) for control of American, spotted, and pink bollworms. Pink bollworm (PBW) larvae infest flowers, squares, and bolls. Larva burrows into flowers and bolls to feed on pollen and seeds, respectively. It has a shorter lifecycle and more generations per year, so it develops resistance more quickly than other bollworms. Further, it has cryptic feeding sites, i.e., flowers and bolls/seeds, so it is not exposed to harsh environmental fluctuations and insecticidal applications. The cry toxin concentration is low in its feeding sites, i.e., seeds and flowers of cotton. The use of insecticide and Bt cotton is the primary control measure that has been successful in limiting the damage of PBW. But with the passage of time, it has developed resistance against insecticides and Bt cotton. However, the use of insecticides increases chemical control costs while causing secondary pest problems and environmental pollution. Extensive research has indicated that monitoring and control measures such as biological, cultural, chemical, and host plant resistance methods can be integrated for effective PBW management. The potential of various biological control organisms needs to be explored. The impact of transgenic cotton on non-target organisms, particularly natural enemies, which play an important role in pest control, is still being debated. According to some authors, Bt crops have a negative impact on natural enemies, particularly parasitoids. An experiment was carried out in the Integrated Pest Management Laboratory of the Department of Entomology, Punjab Agricultural University, Ludhiana, Punjab, India, to study the natural parasitization of PBW on Bt cotton in 2022. A large population of larvae of PBW were kept individually in plastic containers and fed with cotton bolls until the emergence of a parasitoid cocoon. The first cocoon of the parasitoid was observed on October 25, 2022. Symptoms of parasitization were never seen on larvae. Larvae stopped feeding and became inactive before the emergence of parasitoids for pupation. Grub makes its way out of larvae by making a hole in the integument, and immediately after coming out, it spins the cocoon. The adult parasitoid emerged from the cocoon after eight days. The parasitoids that emerged from the cocoon were identified as Cotesia (Braconidae: Hymenoptera) based on the features of the adult. Out of 475 larvae of PBW, 87 were parasitized, with 18.31% of parasitization. Out of these, 6.73% were first instar, 10.52% were second instar, and 1.05% were third instar larvae of PBW. No parasitization was observed in fourth instar larvae. Parasitoids were observed during the fag end of cropping season and mostly on the earlier instars. It is concluded that the potential of Cotesia may be explored as a biological control agent against PBW, which is safer to human beings, environment and non-taraltoget organisms.

Keywords: biocontrol, Bt cotton, Cotesia, Pectinophora gossypiella

Procedia PDF Downloads 61

Authors: Luis Castiella, Mariano Rueda, Catalina Palacio

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The world’s rapid urbanisation represents an excellent opportunity to implement initiatives that are oriented towards a country’s general development. However, this phenomenon has created considerable pressure on current urban models, pushing them nearer to a crisis. As a result, several factors usually associated with underdevelopment have been steadily rising. Moreover, actions taken by public authorities have not been able to keep up with the speed of urbanisation, which has impeded them from meeting the demands of society, responding with reactionary policies instead of with coordinated, organised efforts. In contrast, the concept of a Smart City which emerged around two decades ago, in principle, represents a city that utilises innovative technologies to remedy the everyday issues of the citizen, empowering them with the newest available technology and information. This concept has come to adopt a wider meaning, including human and social capital, as well as productivity, economic growth, quality of life, environment and participative governance. These developments have also disrupted the management of institutions such as academia, which have become key in generating scientific advancements that can solve pressing problems, and in forming a specialised class that is able to follow up on these breakthroughs. In this light, the Ministry of Modernisation of the Argentinian Nation has created a model that is rooted in the concept of a ‘Smart City’. This effort considered all the dimensions that are at play in an urban environment, with careful monitoring of each sub-dimensions in order to establish the government’s priorities and improving the effectiveness of its operations. In an attempt to ameliorate the overall efficiency of the country’s economic and social development, these focused initiatives have also encouraged citizen participation and the cooperation of the private sector: replacing short-sighted policies with some that are coherent and organised. This process was developed gradually. The first stage consisted in building the model’s structure; the second, at applying the method created on specific case studies and verifying that the mechanisms used respected the desired technical and social aspects. Finally, the third stage consists in the repetition and subsequent comparison of this experiment in order to measure the effects on the ‘treatment group’ over time. The first trial was conducted on 717 municipalities and evaluated the dimension of Governance. Results showed that levels of governmental maturity varied sharply with relation to size: cities with less than 150.000 people had a strikingly lower level of governmental maturity than cities with more than 150.000 people. With the help of this analysis, some important trends and target population were made apparent, which enabled the public administration to focus its efforts and increase its probability of being successful. It also permitted to cut costs, time, and create a dynamic framework in tune with the population’s demands, improving quality of life with sustained efforts to develop social and economic conditions within the territorial structure.

Keywords: composite index, comprehensive model, smart cities, strategic framework

Procedia PDF Downloads 156

Authors: Horia Păunescu

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Purpose: The study aimed to assess the depressant or antidepressant effects of several Nonsteroidal Anti-Inflammatory Drugs (NSAIDs) in mice: the selective cyclooxygenase-2 (COX-2) inhibitor meloxicam, and the non-selective COX-1 and COX-2 inhibitors lornoxicam, sodium metamizole, and ketorolac. The current literature data regarding such effects of these agents are scarce. Materials and methods: The study was carried out on NMRI mice weighing 20-35 g, kept in a standard laboratory environment. The study was approved by the Ethics Committee of the University of Medicine and Pharmacy „Carol Davila”, Bucharest. The study agents were injected intraperitoneally, 10 mL/kg body weight (bw) 1 hour before the assessment of the locomotor activity by cage testing (n=10 mice/ group) and 2 hours before the forced swimming tests (n=15). The study agents were dissolved in normal saline (meloxicam, sodium metamizole), ethanol 11.8% v/v in normal saline (ketorolac), or water (lornoxicam), respectively. Negative and positive control agents were also given (amitryptilline in the forced swimming test). The cage floor used in the locomotor activity assessment was divided into 20 equal 10 cm squares. The forced swimming test involved partial immersion of the mice in cylinders (15/9cm height/diameter) filled with water (10 cm depth at 28C), where they were left for 6 minutes. The cage endpoint used in the locomotor activity assessment was the number of treaded squares. Four endpoints were used in the forced swimming test (immobility latency for the entire 6 minutes, and immobility, swimming, and climbing scores for the final 4 minutes of the swimming session), recorded by an observer that was "blinded" to the experimental design. The statistical analysis used the Levene test for variance homogeneity, ANOVA and post-hoc analysis as appropriate, Tukey or Tamhane tests.Results: No statistically significant increase or decrease in the number of treaded squares was seen in the locomotor activity assessment of any mice group. In the forced swimming test, amitryptilline showed an antidepressant effect in each experiment, at the 10 mg/kg bw dosage. Sodium metamizole was depressant at 100 mg/kg bw (increased the immobility score, p=0.049, Tamhane test), but not in lower dosages as well (25 and 50 mg/kg bw). Ketorolac showed an antidepressant effect at the intermediate dosage of 5 mg/kg bw, but not so in the dosages of 2.5 and 10 mg/kg bw, respectively (increased the swimming score, p=0.012, Tamhane test). Meloxicam and lornoxicam did not alter the forced swimming endpoints at any dosage level. Discussion: 1) Certain NSAIDs caused changes in the forced swimming patterns without interfering with locomotion. 2) Sodium metamizole showed a depressant effect, whereas ketorolac proved antidepressant. Conclusion: NSAID-induced mood changes are not class effects of these agents and apparently are independent of the type of inhibited cyclooxygenase (COX-1 or COX-2). Disclosure: This paper was co-financed from the European Social Fund, through the Sectorial Operational Programme Human Resources Development 2007-2013, project number POSDRU /159 /1.5 /S /138907 "Excellence in scientific interdisciplinary research, doctoral and postdoctoral, in the economic, social and medical fields -EXCELIS", coordinator The Bucharest University of Economic Studies.

Keywords: antidepressant, depressant, forced swim, NSAIDs

Procedia PDF Downloads 216

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

Procedia PDF Downloads 287

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

Procedia PDF Downloads 192

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

Procedia PDF Downloads 133

Authors: Sachin Mulmi Shrestha, Xin Fang, Hui Ye, Lihua Ren, Qinghua Ji, Ruihua Shi

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Background: Esophageal squamous cell carcinoma (ESCC) is a tumor arising from esophageal epithelial cells and is one of the major disease subtype in Asian countries, including China. Esophageal cancer is the 7th highest incidence based on the 2020 data of GLOBOCAN. The pathogenesis of cancer is still not well understood as many molecular and genetic basis of esophageal carcinogenesis has yet to be clearly elucidated. Circular RNAs are RNA molecules that are formed by back-splicing covalently joined 3′- and 5′-endsrather than canonical splicing, and recent data suggest circular RNAs could sponge miRNAs and are enriched with functional miRNA binding sites. Hence, we studied the mechanism of circular RNA, its biological function, and the relationship between microRNA in the carcinogenesis of ESCC. Methods: 4 pairs of normal and esophageal cancer tissues were collected in Zhongda hospital, affiliated to Southeast University, and high-throughput RNA sequencing was done. The result revealed that circ_0032746 was upregulated, and thus we selected circ_0032746 for further study. The backsplice junction of circRNA was validated by sanger sequence, and stability was determined by RNASE R assay. The binding site of circRNA and microRNA was predicted by circinteractome,mirandaand RNAhybrid database. Furthermore, circRNA was silenced by siRNA and then by lentivirus. The regulatory axis of circ0032746/miR4270 was validated by shRNA, mimic, and inhibitor transfection. Then, in vitro experiments were performed to assess the role of circ0032746 on proliferation (CCK-8 assay and colon formation assay), migration and invasion (Transewell assay), and apoptosis of ESCC. Results: The upregulated circ0032746 was validated in 9 pairs of tissues and 5 types of cell lines by qPCR, which showed high expression and was statistically significant (P<0.005) ). Upregulated circ0032746 was silenced by shRNA, which showed significant knockdown in KYSE 30 and TE-1 cell lines expression compared to control. Nuclear and cytoplasmic mRNA fraction experiment displayed the cytoplasmic location of circ0032746. The sponging of miR4270 was validated by co-transfection of sh-circ0032746 and mimic or inhibitor. Transfection with mimic showed the decreased expression of circ_0032746, whereas inhibitor inhibited the result. In vitro experiments showed that silencing of circ_0032746 inhibited the proliferation, migration, and invasion compared to the negative control group. The apoptosis was seen higher in a knockdown group than in the control group. Furthermore, 11 common mircoRNA target mRNAs were predicted by Targetscan, MirTarbase, and miRanda database, which may further play role in the pathogenesis. Conclusion: Our results showed that novel circ_0032746 is upregulated in ESCC and plays role in itsoncogenicity. Silencing of circ_0032746 inhibits the proliferation and migration of ESCC whereas increases the apoptosis of cancer cells. Hence, circ0032746 acts as an oncogene in ESCC by sponging with miR4270 and could be a potential biomarker in the diagnosis of ESCC in the future.

Keywords: circRNA, esophageal squamous cell carcinoma, microRNA, upregulated

Procedia PDF Downloads 88

Authors: Z. Gharaee

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Recognizing actions performed by others is important in our daily lives since it is necessary for communicating with others in a proper way. We perceive an action by observing the kinematics of motions involved in the performance. We use our experience and concepts to make a correct recognition of the actions. Although building the action concepts is a life-long process, which is repeated throughout life, we are very efficient in applying our learned concepts in analyzing motions and recognizing actions. Experiments on the subjects observing the actions performed by an actor show that an action is recognized after only about two hundred milliseconds of observation. In this study, hierarchical action recognition architecture is proposed by using growing grid layers. The first-layer growing grid receives the pre-processed data of consecutive 3D postures of joint positions and applies some heuristics during the growth phase to allocate areas of the map by inserting new neurons. As a result of training the first-layer growing grid, action pattern vectors are generated by connecting the elicited activations of the learned map. The ordered vector representation layer receives action pattern vectors to create time-invariant vectors of key elicited activations. Time-invariant vectors are sent to second-layer growing grid for categorization. This grid creates the clusters representing the actions. Finally, one-layer neural network developed by a delta rule labels the action categories in the last layer. System performance has been evaluated in an experiment with the publicly available MSR-Action3D dataset. There are actions performed by using different parts of human body: Hand Clap, Two Hands Wave, Side Boxing, Bend, Forward Kick, Side Kick, Jogging, Tennis Serve, Golf Swing, Pick Up and Throw. The growing grid architecture was trained by applying several random selections of generalization test data fed to the system during on average 100 epochs for each training of the first-layer growing grid and around 75 epochs for each training of the second-layer growing grid. The average generalization test accuracy is 92.6%. A comparison analysis between the performance of growing grid architecture and self-organizing map (SOM) architecture in terms of accuracy and learning speed show that the growing grid architecture is superior to the SOM architecture in action recognition task. The SOM architecture completes learning the same dataset of actions in around 150 epochs for each training of the first-layer SOM while it takes 1200 epochs for each training of the second-layer SOM and it achieves the average recognition accuracy of 90% for generalization test data. In summary, using the growing grid network preserves the fundamental features of SOMs, such as topographic organization of neurons, lateral interactions, the abilities of unsupervised learning and representing high dimensional input space in the lower dimensional maps. The architecture also benefits from an automatic size setting mechanism resulting in higher flexibility and robustness. Moreover, by utilizing growing grids the system automatically obtains a prior knowledge of input space during the growth phase and applies this information to expand the map by inserting new neurons wherever there is high representational demand.

Keywords: action recognition, growing grid, hierarchical architecture, neural networks, system performance

Procedia PDF Downloads 138

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

Procedia PDF Downloads 153

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

Abstract:

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: 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: O. O. Oku, K. S. Jerry-Alagbaoso

Abstract:

It is universally acknowledged that the primary function of universities is the generation and dissemination of knowledge. This mission is pursued through the research component of the university programme especially at the post-graduate level. The senior academic staff teach, supervise and provide general academic leadership to post-graduate students who are expected to carry out research leading to the presentation of dissertation as requirement for the award of doctoral degree in their various disciplines. Carrying out the research enterprises involves a lot of corroboration among individuals and communities. The need to safeguard the interest of everyone involved in the enterprise makes the development of ethical standard in research imperative. Ensuring the development and effective application of such ethical standard falls within the leadership role of the vice –chancellors, Deans of post-graduate schools/ faculties, Heads of Departments and supervisors. It is the relevance and application of such ethical standard in Nigerian university research efforts that this study discussed. The study adopted the descriptive research design. A researcher-made 4 point rating scale was used to elicit information from the post-graduate dissertation supervisors sampled from one university each from the six geo-political zones in Nigeria using the purposive sampling technique. The data collected was analysed using the mean score and standard deviation. The findings of the study include among others that there are several cases of unethical practices by Ph.D dissertation students in Nigerian universities. Prominent among these include duplicating research topics, making unauthorized copies of data paper or computer programme, failing to acknowledge contributions of relevant people and authors, rigging an experiment to prempt the result among others. Some of the causes of the unethical practices according to the respondents include inadequate funding of universities resulting in inadequate remuneration for university teachers, inadequacy of equipment and infrastructures, poor supervision of Ph.D students,’ poverty on the side of the student researchers and non-application of sanctions on violators. Improved funding of the Nigerian universities system with emphasis on both staff and student research efforts, admitting academic oriented students into the Ph.D programme and ensuring the application of appropriate sanctions in cases of unethical conduct in research featured prominently in the needed leadership imperatives. Based on the findings of the study, the researchers recommend the development of university research policies that is closely tied to each university’s strategic plan. Such plan should explain the research focus that will attract more funding and direct students interest towards it without violating the principle of academic freedom. The plan should also incorporate the establishment of a research administration office to provide the necessary link between the students and funding agencies and also organise training for supervisors on leadership activities expected of them while educating students on the processes involved in carrying out a qualitative and acceptable research study. Such exercise should include the ethical principles and guidelines that comprise all parts of research from research topic through the literature review to the design and the truthful reporting of results.

Keywords: academic leadership, ethical standards, research stakeholders, research enterprise

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