Search results for: Gaussian pulses

Authors: Jennifer Cuellar, Angie L. Parada, Kevin N. S. Chacon, Sol M. Mejia

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The purification of bio-ethanol through distillation methods is an unresolved issue at the biofuel industry because of the ethanol-water azeotrope formation, which increases the steps of the purification process and subsequently increases the production costs. Therefore, understanding the mixture nature at the molecular level could provide new insights for improving the current methods and/or designing new and more efficient purification methods. For that reason, the present study focuses on the evaluation and analysis of (ethanol)₉-water heterodecamers, as the systems with the minimum molecular proportion that represents the azeotropic concentration (96 %m/m in ethanol). The computational modelling was carried out with B3LYP-D3/6-311++G(d,p) in Gaussian 09. Initial explorations of the potential energy surface were done through two methods: annealing simulated runs and molecular dynamics trajectories besides intuitive structures obtained from smaller (ethanol)n-water heteroclusters, n = 7, 8 and 9. The energetic order of the seven stable heterodecamers determines the most stable heterodecamer (Hdec-1) as a structure forming a bicyclic geometry with the O-H---O hydrogen bonds (HBs) where the water is a double proton donor molecule. Hdec-1 combines 1 water molecule and the same quantity of every ethanol conformer; this is, 3 trans, 3 gauche 1 and 3 gauche 2; its abundance is 89%, its decamerization energy is -80.4 kcal/mol, i.e. 13 kcal/mol most stable than the less stable heterodecamer. Besides, a way to understand why methanol does not form an azeotropic mixture with water, analogous systems ((ethanol)10, (methanol)10, and (methanol)9-water)) were optimized. Topologic analysis of the electron density reveals that Hec-1 forms 33 weak interactions in total: 11 O-H---O, 8 C-H---O, 2 C-H---C hydrogen bonds and 12 H---H interactions. The strength and abundance of the most unconventional interactions (H---H, C-H---O and C-H---O) seem to explain the preference of the ethanol for forming heteroclusters instead of clusters. Besides, O-H---O HBs present a significant covalent character according to topologic parameters as the Laplacian of electron density and the relationship between potential and kinetic energy densities evaluated at the bond critical points; obtaining negatives values and values between 1 and 2, for those two topological parameters, respectively.

Keywords: ADMP, DFT, ethanol-water azeotrope, Grimme dispersion correction, simulated annealing, weak interactions

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Authors: Asif Arshid, Ying Huang, Denver Tolliver

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Finite Element (FE) method coupled with ever-increasing computational powers has substantially advanced the reliability of deterministic three dimensional structural analyses of a structure with uniform material properties. However, railways trackbed is made up of diverse group of materials including steel, wood, rock and soil, while each material has its own varying levels of heterogeneity and imperfections. It is observed that the application of probabilistic methods for trackbed structural analysis while incorporating the material and geometric variabilities is deeply underworked. The authors developed and validated a 3-dimensional FE based numerical trackbed model and in this study, they investigated the influence of variability in Young modulus and thicknesses of granular layers (Ballast and Subgrade) on the reliability index (-index) of the subgrade layer. The influence of these factors is accounted for by changing their Coefficients of Variance (COV) while keeping their means constant. These variations are formulated using Gaussian Normal distribution. Two failure mechanisms in subgrade namely Progressive Shear Failure and Excessive Plastic Deformation are examined. Preliminary results of risk-based probabilistic analysis for Progressive Shear Failure revealed that the variations in Ballast depth are the most influential factor for vertical stress at the top of subgrade surface. Whereas, in case of Excessive Plastic Deformations in subgrade layer, the variations in its own depth and Young modulus proved to be most important while ballast properties remained almost indifferent. For both these failure moods, it is also observed that the reliability index for subgrade failure increases with the increase in COV of ballast depth and subgrade Young modulus. The findings of this work is of particular significance in studying the combined effect of construction imperfections and variations in ground conditions on the structural performance of railroad trackbed and evaluating the associated risk involved. In addition, it also provides an additional tool to supplement the deterministic analysis procedures and decision making for railroad maintenance.

Keywords: finite element analysis, numerical modeling, probabilistic methods, risk and reliability analysis, subgrade

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Authors: Thomas Bryan, Veton Kepuska, Ivica Kostanic

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Speaker recognition is performed in high Additive White Gaussian Noise (AWGN) environments using principals of Computational Auditory Scene Analysis (CASA). CASA methods often classify sounds from images in the time-frequency (T-F) plane using spectrograms or cochleargrams as the image. In this paper atomic decomposition implemented by matching pursuit performs a transform from time series speech signals to the T-F plane. The atomic decomposition creates a sparsely populated T-F vector in “weight space” where each populated T-F position contains an amplitude weight. The weight space vector along with the atomic dictionary represents a denoised, compressed version of the original signal. The arraignment or of the atomic indices in the T-F vector are used for classification. Unsupervised feature learning implemented by a sparse autoencoder learns a single dictionary of basis features from a collection of envelope samples from all speakers. The approach is demonstrated using pairs of speakers from the TIMIT data set. Pairs of speakers are selected randomly from a single district. Each speak has 10 sentences. Two are used for training and 8 for testing. Atomic index probabilities are created for each training sentence and also for each test sentence. Classification is performed by finding the lowest Euclidean distance between then probabilities from the training sentences and the test sentences. Training is done at a 30dB Signal-to-Noise Ratio (SNR). Testing is performed at SNR’s of 0 dB, 5 dB, 10 dB and 30dB. The algorithm has a baseline classification accuracy of ~93% averaged over 10 pairs of speakers from the TIMIT data set. The baseline accuracy is attributable to short sequences of training and test data as well as the overall simplicity of the classification algorithm. The accuracy is not affected by AWGN and produces ~93% accuracy at 0dB SNR.

Keywords: time-frequency plane, atomic decomposition, envelope sampling, Gabor atoms, matching pursuit, sparse dictionary learning, sparse autoencoder

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Authors: G. Rajapakse, S. Jayasinghe, A. Fleming

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This paper aims to experimentally validate the control strategy used for electrical power converters in grid integrated oscillating water column (OWC) wave energy converter (WEC). The particular OWC’s unidirectional air turbine-generator output power results in discrete large power pulses. Therefore, the system requires power conditioning prior to integrating to the grid. This is achieved by using a back to back power converter with an energy storage system. A Li-Ion battery energy storage is connected to the dc-link of the back-to-back converter using a bidirectional dc-dc converter. This arrangement decouples the system dynamics and mitigates the mismatch between supply and demand powers. All three electrical power converters used in the arrangement are controlled using finite control set-model predictive control (FCS-MPC) strategy. The rectifier controller is to regulate the speed of the turbine at a set rotational speed to uphold the air turbine at a desirable speed range under varying wave conditions. The inverter controller is to maintain the output power to the grid adhering to grid codes. The dc-dc bidirectional converter controller is to set the dc-link voltage at its reference value. The software modeling of the OWC system and FCS-MPC is carried out in the MATLAB/Simulink software using actual data and parameters obtained from a prototype unidirectional air-turbine OWC developed at Australian Maritime College (AMC). The hardware development and experimental validations are being carried out at AMC Electronic laboratory. The designed FCS-MPC for the power converters are separately coded in Code Composer Studio V8 and downloaded into separate Texas Instrument’s TIVA C Series EK-TM4C123GXL Launchpad Evaluation Boards with TM4C123GH6PMI microcontrollers (real-time control processors). Each microcontroller is used to drive 2kW 3-phase STEVAL-IHM028V2 evaluation board with an intelligent power module (STGIPS20C60). The power module consists of a 3-phase inverter bridge with 600V insulated gate bipolar transistors. Delta standard (ASDA-B2 series) servo drive/motor coupled to a 2kW permanent magnet synchronous generator is served as the turbine-generator. This lab-scale setup is used to obtain experimental results. The validation of the FCS-MPC is done by comparing these experimental results to the results obtained by MATLAB/Simulink software results in similar scenarios. The results show that under the proposed control scheme, the regulated variables follow their references accurately. This research confirms that FCS-MPC fits well into the power converter control of the OWC-WEC system with a Li-Ion battery energy storage.

Keywords: dc-dc bidirectional converter, finite control set-model predictive control, Li-ion battery energy storage, oscillating water column, wave energy converter

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Authors: Ayman Mutahar Alrassas, Shaoran Ren, Renyuan Ren, Hung Vo Thanh, Mohammed Hail Hakimi, Zhenliang Guan

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The significant effect of CO₂ on global climate and the environment has gained more concern worldwide. Enhance oil recovery (EOR) associated with sequestration of CO₂ particularly into the depleted oil reservoir is considered the viable approach under financial limitations since it improves the oil recovery from the existing oil reservoir and boosts the relation between global-scale of CO₂ capture and geological sequestration. Consequently, practical measurements are required to attain large-scale CO₂ emission reduction. This paper presents an integrated modeling workflow to construct an accurate 3D reservoir geological model to estimate the storage capacity of CO₂ under geological uncertainty in an unconventional oil reservoir of the Paleogene Shahejie Formation (Es1) in the block Nv32, Shenvsi oilfield, China. In this regard, geophysical data, including well logs of twenty-two well locations and seismic data, were combined with geological and engineering data and used to construct a 3D reservoir geological modeling. The geological modeling focused on four tight reservoir units of the Shahejie Formation (Es1-x1, Es1-x2, Es1-x3, and Es1-x4). The validated 3D reservoir models were subsequently used to calculate the theoretical CO₂ storage capacity in the block Nv32, Shenvsi oilfield. Well logs were utilized to predict petrophysical properties such as porosity and permeability, and lithofacies and indicate that the Es1 reservoir units are mainly sandstone, shale, and limestone with a proportion of 38.09%, 32.42%, and 29.49, respectively. Well log-based petrophysical results also show that the Es1 reservoir units generally exhibit 2–36% porosity, 0.017 mD to 974.8 mD permeability, and moderate to good net to gross ratios. These estimated values of porosity, permeability, lithofacies, and net to gross were up-scaled and distributed laterally using Sequential Gaussian Simulation (SGS) and Simulation Sequential Indicator (SIS) methods to generate 3D reservoir geological models. The reservoir geological models show there are lateral heterogeneities of the reservoir properties and lithofacies, and the best reservoir rocks exist in the Es1-x4, Es1-x3, and Es1-x2 units, respectively. In addition, the reservoir volumetric of the Es1 units in block Nv32 was also estimated based on the petrophysical property models and fund to be between 0.554368

Keywords: CO₂ storage capacity, 3D geological model, geological uncertainty, unconventional oil reservoir, block Nv32

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Authors: Mohd Ayyub Khan, Nadeem Akhtar

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Due to recent advances in wireless communication technologies and hand-held devices, there is a huge demand for video-based applications such as video surveillance, video conferencing, remote surgery, Digital Video Broadcast (DVB), IPTV, online learning courses, YouTube, WhatsApp, Instagram, Facebook, Interactive Video Games. However, the raw videos posses very high bandwidth which makes the compression a must before its transmission over the wireless channels. The High Efficiency Video Codec (HEVC) (also called H.265) is latest state-of-the-art video coding standard developed by the Joint effort of ITU-T and ISO/IEC teams. HEVC is targeted for high resolution videos such as 4K or 8K resolutions that can fulfil the recent demands for video services. The compression ratio achieved by the HEVC is twice as compared to its predecessor H.264/AVC for same quality level. The compression efficiency is generally increased by removing more correlation between the frames/pixels using complex techniques such as extensive intra and inter prediction techniques. As more correlation is removed, the chances of interdependency among coded bits increases. Thus, bit errors may have large effect on the reconstructed video. Sometimes even single bit error can lead to catastrophic failure of the reconstructed video. In this paper, we study the performance of HEVC bitstream over additive white Gaussian noise (AWGN) channel. Moreover, HEVC over Quadrature Amplitude Modulation (QAM) combined with forward error correction (FEC) schemes are also explored over the noisy channel. The video will be encoded using HEVC, and the coded bitstream is channel coded to provide some redundancies. The channel coded bitstream is then modulated using QAM and transmitted over AWGN channel. At the receiver, the symbols are demodulated and channel decoded to obtain the video bitstream. The bitstream is then used to reconstruct the video using HEVC decoder. It is observed that as the signal to noise ratio of channel is decreased the quality of the reconstructed video decreases drastically. Using proper FEC codes, the quality of the video can be restored up to certain extent. Thus, the performance analysis of HEVC presented in this paper may assist in designing the optimized code rate of FEC such that the quality of the reconstructed video is maximized over wireless channels.

Keywords: AWGN, forward error correction, HEVC, video coding, QAM

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Authors: Gabriela D. Silva, Rodrigo L. O. R. Cunha, Mauricio D. Coutinho-Neto

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In the last four decades the biological activities of selenium compounds has received great attention, particularly for hypervalent derivates from selenium (IV) used as enzyme inhibitors. The unregulated activity of cysteine proteases are related to the development of several pathologies, such as neurological disorders, cardiovascular diseases, obesity, rheumatoid arthritis, cancer and parasitic infections. These enzymes are therefore a valuable target for designing new small molecule inhibitors such as selenuranes. Even tough there has been advances in the synthesis and design of new selenuranes based inhibitors, little is known about their mechanism of action. It is a given that inhibition occurs through the reaction between the thiol group of the enzyme and the chalcogen atom. However, several open questions remain about the nature of the mechanism (associative vs. dissociative) and about the nature of the reactive species in solution under physiological conditions. In this work we performed a theoretical investigation on model systems to study the possible routes of substitution reactions. Nucleophiles may be present in biological systems, our interest is centered in the thiol groups from the cysteine proteases and the hydroxyls from the aqueous environment. We therefore expect this study to clarify the possibility of a route reaction in two stages, the first consisting of the substitution of chloro atoms by hydroxyl groups and then replacing these hydroxyl groups per thiol groups in selenuranes. The structures of selenuranes and nucleophiles were optimized using density function theory along the B3LYP functional and a 6-311+G(d) basis set. Solvent was treated using the IEFPCM method as implemented in the Gaussian 09 code. Our results indicate that hydrolysis from water react preferably with selenuranes, and then, they are replaced by the thiol group. It show the energy values of -106,0730423 kcal/mol for dople substituition by hydroxyl group and 96,63078511 kcal/mol for thiol group. The solvatation and pH reduction promotes this route, increasing the energy value for reaction with hydroxil group to -50,75637672 kcal/mol and decreasing the energy value for thiol to 7,917767189 kcal/mol. Alternative ways were analyzed for monosubstitution (considering the competition between Cl, OH and SH groups) and they suggest the same route. Similar results were obtained for aliphatic and aromatic selenuranes studied.

Keywords: chalcogenes, computational study, cysteine proteases, enzyme inhibitors

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Authors: Carla Idely Palencia-Aguilar

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Artificial wetlands play an important role at Guasca Municipality in Colombia, not only because they are used for the agroindustry, but also because more than 45 species were found, some of which are endemic and migratory birds. Remote sensing was used to determine the changes in the area occupied by water of artificial wetlands by means of Aster and Modis images for different time periods. Evapotranspiration was also determined by three methods: Surface Energy Balance System-Su (SEBS) algorithm, Surface Energy Balance- Bastiaanssen (SEBAL) algorithm, and Potential Evapotranspiration- FAO. Empirical equations were also developed to determine the relationship between Normalized Difference Vegetation Index (NDVI) versus net radiation, ambient temperature and rain with an obtained R2 of 0.83. Groundwater level fluctuations on a daily basis were studied as well. Data from a piezometer placed next to the wetland were fitted with rain changes (with two weather stations located at the proximities of the wetlands) by means of multiple regression and time series analysis, the R2 from the calculated and measured values resulted was higher than 0.98. Information from nearby weather stations provided information for ordinary kriging as well as the results for the Digital Elevation Model (DEM) developed by using PCI software. Standard models (exponential, spherical, circular, gaussian, linear) to describe spatial variation were tested. Ordinary Cokriging between height and rain variables were also tested, to determine if the accuracy of the interpolation would increase. The results showed no significant differences giving the fact that the mean result of the spherical function for the rain samples after ordinary kriging was 58.06 and a standard deviation of 18.06. The cokriging using for the variable rain, a spherical function; for height variable, the power function and for the cross variable (rain and height), the spherical function had a mean of 57.58 and a standard deviation of 18.36. Threatens of eutrophication were also studied, given the unconsciousness of neighbours and government deficiency. Water quality was determined over the years; different parameters were studied to determine the chemical characteristics of water. In addition, 600 pesticides were studied by gas and liquid chromatography. Results showed that coliforms, nitrogen, phosphorous and prochloraz were the most significant contaminants.

Keywords: DEM, evapotranspiration, geostatistics, NDVI

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Authors: M. Zasada, A. Markiewicz, A. Erkiert-Polguj, E. Budzisz

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The epidermis is a keratinized stratified squamous epithelium covered by the hydro-lipid barrier. Therefore, active substances should be able to penetrate through this hydro-lipid coating. L-ascorbic acid is one of the vitamins which plays an important role in stimulation fibroblast to produce collagen type I and in hyperpigmentation lightening. Vitamin C is a water-soluble antioxidant, which protects skin from oxidation damage and rejuvenates photoaged skin. No-needle mesotherapy is a non-invasive rejuvenation technique depending on electric pulses, electroporation, and ultrasounds. These physicals factors result in deeper penetration of cosmetics. It is important to increase the penetration of L-ascorbic acid, thereby increasing the spectrum of its activity. The aim of the work was to assess the effectiveness of pure L-ascorbic acid activity in anti-aging therapy using a needle-free and micro-needling mesotherapy. The study was performed on a group of 35 healthy volunteers in accordance with the Declaration of Helsinki of 1964 and agreement of the Ethics Commissions no RNN/281/16/KE 2017. Women were randomized to mesotherapy or control group. Control group applied topically 2,5 ml serum containing 20% L-ascorbic acid with hydrate from strawberries, every 10 days for a period of 9 weeks. No-needle mesotherapy, on the left half of the face and micro-needling on the right with the same serum, was done in mesotherapy group. The pH of serum was 3.5-4, and the serum was prepared directly prior to the facial treatment. The skin parameters were measured at the beginning and before each treatment. The measurement of the forehead skin was done using Cutometer® (measurement of skin elasticity and firmness), Corneometer® (skin hydration measurement), Mexameter® (skin tone measurement). Also, the photographs were taken by Fotomedicus system. Additionally, the volunteers fulfilled the questionnaire. Serum was tested for microbiological purity and stability after the opening of the cosmetic. During the study, all of the volunteers were taken care of a dermatologist. The regular application of the serum has caused improvement of the skin parameters. Respectively, after 4 and 8 weeks improvement in hydration and elasticity has been seen (Corneometer®, Cutometer® results). Moreover, the number of hyper-pigmentated spots has decreased (Mexameter®). After 8 weeks the volunteers has claimed that the tested product has smoothing and moisturizing features. Subjective opinions indicted significant improvement of skin color and elasticity. The product containing the L-ascorbic acid used with intercellular penetration promoters demonstrates higher anti-aging efficiency than control. In vivo studies confirmed the effectiveness of serum and the impact of the active substance on skin firmness and elasticity, the degree of hydration and skin tone. Mesotherapy with pure L-ascorbic acid provides better diffusion of active substances through the skin.

Keywords: anti-aging, l-ascorbic acid, mesotherapy, promoters

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Authors: Gómez R. Marta, Martín M. Jesús María

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The general aim of this paper identifies the areas of highest concentration of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) around the incinerator through the use of dispersion models. Atmospheric dispersion models are useful tools for estimating and prevent the impact of emissions from a particular source in air quality. These models allow considering different factors that influence in air pollution: source characteristics, the topography of the receiving environment and weather conditions to predict the pollutants concentration. The PCDD/Fs, after its emission into the atmosphere, are deposited on water or land, near or far from emission source depending on the size of the associated particles and climatology. In this way, they are transferred and mobilized through environmental compartments. The modelling of PCDD/Fs was carried out with following tools: Atmospheric Dispersion Model Software (ADMS) and Surfer. ADMS is a dispersion model Gaussian plume, used to model the impact of air quality industrial facilities. And Surfer is a program of surfaces which is used to represent the dispersion of pollutants on a map. For the modelling of emissions, ADMS software requires the following input parameters: characterization of emission sources (source type, height, diameter, the temperature of the release, flow rate, etc.) meteorological and topographical data (coordinate system), mainly. The study area was set at 5 Km around the incinerator and the first population center nearest to focus PCDD/Fs emission is about 2.5 Km, approximately. Data were collected during one year (2013) both PCDD/Fs emissions of the incinerator as meteorology in the study area. The study has been carried out during period's average that legislation establishes, that is to say, the output parameters are taking into account the current legislation. Once all data required by software ADMS, described previously, are entered, and in order to make the representation of the spatial distribution of PCDD/Fs concentration and the areas affecting them, the modelling was proceeded. In general, the dispersion plume is in the direction of the predominant winds (Southwest and Northeast). Total levels of PCDD/Fs usually found in air samples, are from <2 pg/m3 for remote rural areas, from 2-15 pg/m3 in urban areas and from 15-200 pg/m3 for areas near to important sources, as can be an incinerator. The results of dispersion maps show that maximum concentrations are the order of 10-8 ng/m3, well below the values considered for areas close to an incinerator, as in this case.

Keywords: atmospheric dispersion, dioxin, furan, incinerator

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Authors: Magdalena Igras, Joanna Grzybowska, Mariusz Ziółko

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The study of emotions expressed in emergency phone call is presented, covering both statistical analysis of emotions configurations and an attempt to automatically classify emotions. An emergency call is a situation usually accompanied by intense, authentic emotions. They influence (and may inhibit) the communication between caller and responder. In order to support responders in their responsible and psychically exhaustive work, we studied when and in which combinations emotions appeared in calls. A corpus of 45 hours of conversations (about 3300 calls) from emergency call center was collected. Each recording was manually tagged with labels of emotions valence (positive, negative or neutral), type (sadness, tiredness, anxiety, surprise, stress, anger, fury, calm, relief, compassion, satisfaction, amusement, joy) and arousal (weak, typical, varying, high) on the basis of perceptual judgment of two annotators. As we concluded, basic emotions tend to appear in specific configurations depending on the overall situational context and attitude of speaker. After performing statistical analysis we distinguished four main types of emotional behavior of callers: worry/helplessness (sadness, tiredness, compassion), alarm (anxiety, intense stress), mistake or neutral request for information (calm, surprise, sometimes with amusement) and pretension/insisting (anger, fury). The frequency of profiles was respectively: 51%, 21%, 18% and 8% of recordings. A model of presenting the complex emotional profiles on the two-dimensional (tension-insecurity) plane was introduced. In the stage of acoustic analysis, a set of prosodic parameters, as well as Mel-Frequency Cepstral Coefficients (MFCC) were used. Using these parameters, complex emotional states were modeled with machine learning techniques including Gaussian mixture models, decision trees and discriminant analysis. Results of classification with several methods will be presented and compared with the state of the art results obtained for classification of basic emotions. Future work will include optimization of the algorithm to perform in real time in order to track changes of emotions during a conversation.

Keywords: acoustic analysis, complex emotions, emotion recognition, machine learning

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Authors: Seema Paul, Jesper Oppelstrup, Roger Thunvik, Vladimir Cvetkovic

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Lake Victoria is the second largest fresh water body in the world, located in East Africa with a catchment area of 250,000 km², of which 68,800 km² is the actual lake surface. The hydrodynamic processes of the shallow (40–80 m deep) water system are unique due to its location at the equator, which makes Coriolis effects weak. The paper describes a St.Venant shallow water model of Lake Victoria developed in COMSOL Multiphysics software, a general purpose finite element tool for solving partial differential equations. Depth soundings taken in smaller parts of the lake were combined with recent more extensive data to resolve the discrepancies of the lake shore coordinates. The topography model must have continuous gradients, and Delaunay triangulation with Gaussian smoothing was used to produce the lake depth model. The model shows large-scale flow patterns, passive tracer concentration and water level variations in response to river and tracer inflow, rain and evaporation, and wind stress. Actual data of precipitation, evaporation, in- and outflows were applied in a fifty-year simulation model. It should be noted that the water balance is dominated by rain and evaporation and model simulations are validated by Matlab and COMSOL. The model conserves water volume, the celerity gradients are very small, and the volume flow is very slow and irrotational except at river mouths. Numerical experiments show that the single outflow can be modelled by a simple linear control law responding only to mean water level, except for a few instances. Experiments with tracer input in rivers show very slow dispersion of the tracer, a result of the slow mean velocities, in turn, caused by the near-balance of rain with evaporation. The numerical and hydrodynamical model can evaluate the effects of wind stress which is exerted by the wind on the lake surface that will impact on lake water level. Also, model can evaluate the effects of the expected climate change, as manifest in changes to rainfall over the catchment area of Lake Victoria in the future.

Keywords: bathymetry, lake flow and steady state analysis, water level validation and concentration, wind stress

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Authors: Serdar Delice, Mehmet Isik, Nizami Hasanli, Kadir Goksen

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Researchers have donated great interest to ternary and quaternary semiconductor compounds especially with the improvement of the optoelectronic technology. The quaternary compound Tl2Ga2Se3S which was grown by Bridgman method carries the properties of ternary thallium chalcogenides group of semiconductors with layered structure. This compound can be formed from TlGaSe2 crystals replacing the one quarter of selenium atom by sulfur atom. Although Tl2Ga2Se3S crystals are not intentionally doped, some unintended defect types such as point defects, dislocations and stacking faults can occur during growth processes of crystals. These defects can cause undesirable problems in semiconductor materials especially produced for optoelectronic technology. Defects of various types in the semiconductor devices like LEDs and field effect transistor may act as a non-radiative or scattering center in electron transport. Also, quick recombination of holes with electrons without any energy transfer between charge carriers can occur due to the existence of defects. Therefore, the characterization of defects may help the researchers working in this field to produce high quality devices. Thermoluminescence (TL) is an effective experimental method to determine the kinetic parameters of trap centers due to defects in crystals. In this method, the sample is illuminated at low temperature by a light whose energy is bigger than the band gap of studied sample. Thus, charge carriers in the valence band are excited to delocalized band. Then, the charge carriers excited into conduction band are trapped. The trapped charge carriers are released by heating the sample gradually and these carriers then recombine with the opposite carriers at the recombination center. By this way, some luminescence is emitted from the samples. The emitted luminescence is converted to pulses by using an experimental setup controlled by computer program and TL spectrum is obtained. Defect characterization of Tl2Ga2Se3S single crystals has been performed by TL measurements at low temperatures between 10 and 300 K with various heating rate ranging from 0.6 to 1.0 K/s. The TL signal due to the luminescence from trap centers revealed one glow peak having maximum temperature of 36 K. Curve fitting and various heating rate methods were used for the analysis of the glow curve. The activation energy of 13 meV was found by the application of curve fitting method. This practical method established also that the trap center exhibits the characteristics of mixed (general) kinetic order. In addition, various heating rate analysis gave a compatible result (13 meV) with curve fitting as the temperature lag effect was taken into consideration. Since the studied crystals were not intentionally doped, these centers are thought to originate from stacking faults, which are quite possible in Tl2Ga2Se3S due to the weakness of the van der Waals forces between the layers. Distribution of traps was also investigated using an experimental method. A quasi-continuous distribution was attributed to the determined trap centers.

Keywords: chalcogenides, defects, thermoluminescence, trap centers

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Authors: Kai Zhang, Xi Jiang

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Effect of fuel variabilities on premixed combustion of bio-syngas mixtures is of great importance in bio-syngas utilisation. The uncertainties of concentrations of fuel constituents such as H2, CO and CH4 may lead to unpredictable combustion performances, combustion instabilities and hot spots which may deteriorate and damage the combustion hardware. Numerical modelling and simulations can assist in understanding the behaviour of bio-syngas combustion with pre-defined species concentrations, while the evaluation of variabilities of concentrations is expensive. To be more specific, questions such as ‘what is the burning velocity of bio-syngas at specific equivalence ratio?’ have been answered either experimentally or numerically, while questions such as ‘what is the likelihood of burning velocity when precise concentrations of bio-syngas compositions are unknown, but the concentration ranges are pre-described?’ have not yet been answered. Uncertainty quantification (UQ) methods can be used to tackle such questions and assess the effects of fuel compositions. An efficient probabilistic UQ method based on Polynomial Chaos Expansion (PCE) techniques is employed in this study. The method relies on representing random variables (combustion performances) with orthogonal polynomials such as Legendre or Gaussian polynomials. The constructed PCE via Galerkin Projection provides easy access to global sensitivities such as main, joint and total Sobol indices. In this study, impacts of fuel compositions on combustion (adiabatic flame temperature and laminar flame speed) of bio-syngas fuel mixtures are presented invoking this PCE technique at several equivalence ratios. High-pressure effects on bio-syngas combustion instability are obtained using detailed chemical mechanism - the San Diego Mechanism. Guidance on reducing combustion instability from upstream biomass gasification process is provided by quantifying the significant contributions of composition variations to variance of physicochemical properties of bio-syngas combustion. It was found that flame speed is very sensitive to hydrogen variability in bio-syngas, and reducing hydrogen uncertainty from upstream biomass gasification processes can greatly reduce bio-syngas combustion instability. Variation of methane concentration, although thought to be important, has limited impacts on laminar flame instabilities especially for lean combustion. Further studies on the UQ of percentage concentration of hydrogen in bio-syngas can be conducted to guide the safer use of bio-syngas.

Keywords: bio-syngas combustion, clean energy utilisation, fuel variability, PCE, targeted uncertainty reduction, uncertainty quantification

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Authors: K. Mohon Singh

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Cambro-Ordovician (512.5 ± 8.7 Ma) felsic magmatism in the Kyrdem region of Meghalaya plateau, herewith referred to as Kyrdem granitoids (KG), intrudes the low-grade Shillong Group of metasediments and Precambrian Basement Gneissic complex forming an oval-shaped plutonic body with longer axis almost trending N-S. Thermal aureole is poorly developed or covered under the alluvium. KG exhibit very coarse grained porphyritic texture with abundant K-feldspar megacrysts (up to 9cm long) and subordinate amount of amphibole, biotite, plagioclase, and quartz. The size of K-feldspar megacrysts increases from margin (Dwarksuid) to the interior (Kyrdem) of the KG pluton. Late felsic pulses as fine grained granite, leucocratic (aplite), and pegmatite veins intrude the KG at several places. Grey and pink varieties of KG can be recognized, but pink colour of KG is the result of post-magmatic fluids, which have not affected the magnetic properties of KG. Modal composition of KG corresponds to quartz monzonite, monzogranite, and granodiorite. KG has been geochemically characterized as metaluminous (I-type) to peraluminous (S-type) granitoids. The KG is characterized by development of variable attitude of primary foliations mostly marked along the margin of the pluton and is located at the proximity of Tyrsad-Barapani lineament. The KG contains country rock xenoliths (amphibolite, gneiss, schist, etc.) which are mostly confined to the margin of the pluton, and microgranular enclaves (ME) are hosted in the porphyritic variety of KG. Microgranular Enclaves (ME) in Kyrdem Granitoids are fine- to medium grained, mesocratic to melanocratic, phenocryst bearing or phenocryst-free, rounded to ellipsoidal showing typical magmatic textures. Mafic-felsic phenocrysts in ME are partially corroded and dissolved because of their involvement in magma-mixing event, and thus represent xenocrysts. Sharp to diffused contacts of ME with host Kyrdem Granitoids, fine grained nature and presence of acicular apatite in ME suggest comingling and undercooling of coeval, semi-solidified ME magma within partly crystalline felsic host magma. Geochemical features recognize the nature of ME (molar A/CNK=0.76-1.42) and KG (molar A/CNK =0.41-1.75) similar to hybrid-type formed by mixing of mantle-derived mafic and crustal-derived felsic magmas. Major and trace including rare earth elements variations of ME suggest the involvement of combined processes such as magma mixing, mingling and crystallization differentiation in the evolution of ME but KG variations appear primarily controlled by fractionation of plagioclase, hornblende biotite, and accessory phases. Most ME are partially to nearly re-equilibrate chemically with felsic host KG during magma mixing and mingling processes.

Keywords: geochemistry, Kyrdem Granitoids, microgranular enclaves, Northeast India

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Authors: Oibar Martinez, Clara Oliver

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The Cherenkov Telescope Array Project (CTA) aims to build two different observatories of Cherenkov Telescopes, located in Cerro del Paranal, Chile, and La Palma, Spain. These facilities are used in this paper as a case study to investigate how to apply standard Directives on Electromagnetic Compatibility to astronomical observatories. Cherenkov Telescopes are able to provide valuable information from both Galactic and Extragalactic sources by measuring Cherenkov radiation, which is produced by particles which travel faster than light in the atmosphere. The construction requirements demand compliance with the European Electromagnetic Compatibility Directive. The largest telescopes of these observatories, called Large Scale Telescopes (LSTs), are high precision instruments with advanced photomultipliers able to detect the faint sub-nanosecond blue light pulses produced by Cherenkov Radiation. They have a 23-meter parabolic reflective surface. This surface focuses the radiation on a camera composed of an array of high-speed photosensors which are highly sensitive to the radio spectrum pollution. The camera has a field of view of about 4.5 degrees and has been designed for maximum compactness and lowest weight, cost and power consumption. Each pixel incorporates a photo-sensor able to discriminate single photons and the corresponding readout electronics. The first LST is already commissioned and intends to be operated as a service to Scientific Community. Because of this, it must comply with a series of reliability and functional requirements and must have a Conformité Européen (CE) marking. This demands compliance with Directive 2014/30/EU on electromagnetic compatibility. The main difficulty of accomplishing this goal resides on the fact that Conformité Européen marking setups and procedures were implemented for industrial products, whereas no clear protocols have been defined for scientific installations. In this paper, we aim to give an answer to the question on how the directive should be applied to our installation to guarantee the fulfillment of all the requirements and the proper functioning of the telescope itself. Experts in Optics and Electromagnetism were both needed to make these kinds of decisions and match tests which were designed to be made over the equipment of limited dimensions on large scientific plants. An analysis of the elements and configurations most likely to be affected by external interferences and those that are most likely to cause the maximum disturbances was also performed. Obtaining the Conformité Européen mark requires knowing what the harmonized standards are and how the elaboration of the specific requirement is defined. For this type of large installations, one needs to adapt and develop the tests to be carried out. In addition, throughout this process, certification entities and notified bodies play a key role in preparing and agreeing the required technical documentation. We have focused our attention mostly on the technical aspects of each point. We believe that this contribution will be of interest for other scientists involved in applying industrial quality assurance standards to large scientific plant.

Keywords: CE marking, electromagnetic compatibility, european directive, scientific installations

Procedia PDF Downloads 84

Authors: Natarajan Ramasamy, Gurulingamurthy Haralur, Ramesh Nivarthu, Nikhil Kumar Singha

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Elastomers are polymeric materials with varied backbone architectures ranging from linear to dendrimeric structures and wide varieties of monomeric repeat units. These elastomers show strongly viscous and weakly elastic when it is not cross-linked. But when crosslinked, based on the extent the properties of these elastomers can range from highly flexible to highly stiff nature. Lightly cross-linked systems are well studied and reported. Understanding the nature of highly cross-linked rubber based upon chemical structure and architecture is critical for varieties of applications. One of the critical parameters is cross-link density. In the current work, we have studied the highly cross-linked state of linear, lightly branched to star-shaped branched elastomers and determined the cross-linked density by using different models. Change in hardness, shift in Tg, change in modulus and swelling behavior were measured experimentally as a function of the extent of curing. These properties were analyzed using varied models to determine cross-link density. We used hardness measurements to examine cure time. Hardness to the extent of curing relationship is determined. It is well known that micromechanical transitions like Tg and storage modulus are related to the extent of crosslinking. The Tg of the elastomer in different crosslinked state was determined by DMA, and based on plateau modulus the crosslink density is estimated by using Nielsen’s model. Usually for lightly crosslinked systems, based on equilibrium swelling ratio in solvent the cross link density is estimated by using Flory–Rhener model. When it comes to highly crosslinked system, Flory-Rhener model is not valid because of smaller chain length. So models based on the assumption of polymer as a Non-Gaussian chain like 1) Helmis–Heinrich–Straube (HHS) model, 2) Gloria M.gusler and Yoram Cohen Model, 3) Barbara D. Barr-Howell and Nikolaos A. Peppas model is used for estimating crosslink density. In this work, correction factors are determined to the existing models and based upon it structure-property relationship of highly crosslinked elastomers was studied.

Keywords: dynamic mechanical analysis, glass transition temperature, parts per hundred grams of rubber, crosslink density, number of networks per unit volume of elastomer

Procedia PDF Downloads 136

Authors: Shin Yoneda, Mikiya Kato, Kosuke Murate, Kodo Kawase

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In recent years, there have been numerous attempts to smuggle narcotic drugs and chemicals by concealing them in international mail. Combatting this requires a non-destructive technique that can identify such illicit substances in mail. Terahertz (THz) waves can pass through a wide variety of materials, and many chemicals show specific frequency-dependent absorption, known as a spectral fingerprint, in the THz range. Therefore, it is reasonable to investigate non-destructive mail inspection techniques that use THz waves. For this reason, in this work, we tried to identify reagents under high attenuation shielding materials using injection-seeded THz-wave parametric generator (is-TPG). Our THz spectroscopic imaging system using is-TPG consisted of two non-linear crystals for emission and detection of THz waves. A micro-chip Nd:YAG laser and a continuous wave tunable external cavity diode laser were used as the pump and seed source, respectively. The pump beam and seed beam were injected to the LiNbO₃ crystal satisfying the noncollinear phase matching condition in order to generate high power THz-wave. The emitted THz wave was irradiated to the sample which was raster scanned by the x-z stage while changing the frequencies, and we obtained multispectral images. Then the transmitted THz wave was focused onto another crystal for detection and up-converted to the near infrared detection beam based on nonlinear optical parametric effects, wherein the detection beam intensity was measured using an infrared pyroelectric detector. It was difficult to identify reagents in a cardboard box because of high noise levels. In this work, we introduce improvements for noise reduction and image clarification, and the intensity of the near infrared detection beam was converted correctly to the intensity of the THz wave. A Gaussian spatial filter is also introduced for a clearer THz image. Through these improvements, we succeeded in identification of reagents hidden in a 42-mm thick cardboard box filled with several obstacles, which attenuate 56 dB at 1.3 THz, by improving analysis methods. Using this system, THz spectroscopic imaging was possible for saccharides and may also be applied to cases where illicit drugs are hidden in the box, and multiple reagents are mixed together. Moreover, THz spectroscopic imaging can be achieved through even thicker obstacles by introducing an NIR detector with higher sensitivity.

Keywords: nondestructive inspection, principal component analysis, terahertz parametric source, THz spectroscopic imaging

Procedia PDF Downloads 147

Authors: Mohd Khairul Bazli Mohd Aziz, Fadhilah Yusof, Zulkifli Yusop, Zalina Mohd Daud, Mohammad Afif Kasno

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Recent developed rainfall network design techniques have been discussed and compared by many researchers worldwide due to the demand of acquiring higher levels of accuracy from collected data. In many studies, rain-gauge networks are designed to provide good estimation for areal rainfall and for flood modelling and prediction. In a certain study, even using lumped models for flood forecasting, a proper gauge network can significantly improve the results. Therefore existing rainfall network in Johor must be optimized and redesigned in order to meet the required level of accuracy preset by rainfall data users. The well-known geostatistics method (variance-reduction method) that is combined with simulated annealing was used as an algorithm of optimization in this study to obtain the optimal number and locations of the rain gauges. Rain gauge network structure is not only dependent on the station density; station location also plays an important role in determining whether information is acquired accurately. The existing network of 84 rain gauges in Johor is optimized and redesigned by using rainfall, humidity, solar radiation, temperature and wind speed data during monsoon season (November – February) for the period of 1975 – 2008. Three different semivariogram models which are Spherical, Gaussian and Exponential were used and their performances were also compared in this study. Cross validation technique was applied to compute the errors and the result showed that exponential model is the best semivariogram. It was found that the proposed method was satisfied by a network of 64 rain gauges with the minimum estimated variance and 20 of the existing ones were removed and relocated. An existing network may consist of redundant stations that may make little or no contribution to the network performance for providing quality data. Therefore, two different cases were considered in this study. The first case considered the removed stations that were optimally relocated into new locations to investigate their influence in the calculated estimated variance and the second case explored the possibility to relocate all 84 existing stations into new locations to determine the optimal position. The relocations of the stations in both cases have shown that the new optimal locations have managed to reduce the estimated variance and it has proven that locations played an important role in determining the optimal network.

Keywords: geostatistics, simulated annealing, semivariogram, optimization

Procedia PDF Downloads 273

Authors: Rasha Al-Saedi, Anthony Meijer

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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

Procedia PDF Downloads 156

Authors: Tayo P. Ogundunmade, Adedayo A. Adepoju

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Terrorist attacks in liberal democracies bring about a few pessimistic results, for example, sabotaged public support in the governments they target, disturbing the peace of a protected environment underwritten by the state, and a limitation of individuals from adding to the advancement of the country, among others. Hence, seeking for techniques to understand the different factors involved in terrorism and how to deal with those factors in order to completely stop or reduce terrorist activities is the topmost priority of the government in every country. This research aim is to develop an efficient deep learning-based predictive model for the prediction of future terrorist activities in Nigeria, addressing low-quality prediction accuracy problems associated with the existing solution methods. The proposed predictive AI-based model as a counterterrorism tool will be useful by governments and law enforcement agencies to protect the lives of individuals in society and to improve the quality of life in general. A Heterogeneous Bayesian Neural Network (HETBNN) model was derived with Gaussian error normal distribution. Three primary transfer functions (HOTTFs), as well as two derived transfer functions (HETTFs) arising from the convolution of the HOTTFs, are namely; Symmetric Saturated Linear transfer function (SATLINS ), Hyperbolic Tangent transfer function (TANH), Hyperbolic Tangent sigmoid transfer function (TANSIG), Symmetric Saturated Linear and Hyperbolic Tangent transfer function (SATLINS-TANH) and Symmetric Saturated Linear and Hyperbolic Tangent Sigmoid transfer function (SATLINS-TANSIG). Data on the Terrorist activities in Nigeria gathered through questionnaires for the purpose of this study were used. Mean Square Error (MSE), Mean Absolute Error (MAE) and Test Error are the forecast prediction criteria. The results showed that the HETFs performed better in terms of prediction and factors associated with terrorist activities in Nigeria were determined. The proposed predictive deep learning-based model will be useful to governments and law enforcement agencies as an effective counterterrorism mechanism to understand the parameters of terrorism and to design strategies to deal with terrorism before an incident actually happens and potentially causes the loss of precious lives. The proposed predictive AI-based model will reduce the chances of terrorist activities and is particularly helpful for security agencies to predict future terrorist activities.

Keywords: activation functions, Bayesian neural network, mean square error, test error, terrorism

Procedia PDF Downloads 135

Authors: Shahram Naghizadeh Raeisi, Ali Alghooneh, Seyed Jalal Razavi Zahedkolaei

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Herein, a shelf stable (no refrigeration required) UHT processed, aseptically packaged whey protein drink was formulated by using a new strategy in microparticulate process. Applying thermal and two-dimensional mechanical treatments simultaneously, a modified protein (MWPC-80) was produced. Then the physical, thermal and thermodynamic properties of MWPC-80 were assessed using particle size analysis, dynamic temperature sweep (DTS), and differential scanning calorimetric (DSC) tests. Finally, using MWPC-80, a new RTD beverage was formulated, and shelf stability was assessed for three months at ambient temperature (25 °C). Non-isothermal dynamic temperature sweep was performed, and the results were analyzed by a combination of classic rate equation, Arrhenius equation, and time-temperature relationship. Generally, results showed that temperature dependency of the modified sample was significantly (Pvalue<0.05) less than the control one contained WPC-80. The changes in elastic modulus of the MWPC did not show any critical point at all the processed stages, whereas, the control sample showed two critical points during heating (82.5 °C) and cooling (71.10 °C) stages. Thermal properties of samples (WPC-80 & MWPC-80) were assessed using DSC with 4 °C /min heating speed at 20-90 °C heating range. Results did not show any thermal peak in MWPC DSC curve, which suggested high thermal resistance. On the other hands, WPC-80 sample showed a significant thermal peak with thermodynamic properties of ∆G:942.52 Kj/mol ∆H:857.04 Kj/mole and ∆S:-1.22Kj/mole°K. Dynamic light scattering was performed and results showed 0.7 µm and 15 nm average particle size for MWPC-80 and WPC-80 samples, respectively. Moreover, particle size distribution of MWPC-80 and WPC-80 were Gaussian-Lutresian and normal, respectively. After verification of microparticulation process by DTS, PSD and DSC analyses, a 10% why protein beverage (10% w/w/ MWPC-80, 0.6% w/w vanilla flavoring agent, 0.1% masking flavor, 0.05% stevia natural sweetener and 0.25% citrate buffer) was formulated and UHT treatment was performed at 137 °C and 4 s. Shelf life study did not show any jellification or precipitation of MWPC-80 contained beverage during three months storage at ambient temperature, whereas, WPC-80 contained beverage showed significant precipitation and jellification after thermal processing, even at 3% w/w concentration. Consumer knowledge on nutritional advantages of whey protein increased the request for using this protein in different food systems especially RTD beverages. These results could make a huge difference in this industry.

Keywords: high protein whey beverage, micropartiqulation, two-dimentional mechanical treatments, thermodynamic properties

Procedia PDF Downloads 38

Authors: Man Fung Ho, Lap So, Jiaqi Zhang, Yuheng Zhao, Huiyang Lu, Tat Shing Choi, K. Y. Michael Wong

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Nowadays, a tremendous amount of data is available in the transportation system, enabling the development of various machine learning approaches to make short-term latency predictions. A natural question is then the choice of relevant information to enable accurate predictions. Using traffic data collected from the Taiwan Freeway System, we consider the prediction of short-term latency of a freeway segment with a length of 17 km covering 5 measurement points, each collecting vehicle-by-vehicle data through the electronic toll collection system. The processed data include the past latencies of the freeway segment with different time lags, the traffic conditions of the individual segments (the accumulations, the traffic fluxes, the entrance and exit rates), the total accumulations, and the weekday latency profiles obtained by Gaussian process regression of past data. We arrive at several important conclusions about how data should be refined to obtain accurate predictions, which have implications for future system-wide latency predictions. (1) We find that the prediction of median latency is much more accurate and meaningful than the prediction of average latency, as the latter is plagued by outliers. This is verified by machine-learning prediction using XGBoost that yields a 35% improvement in the mean square error of the 5-minute averaged latencies. (2) We find that the median latency of the segment 15 minutes ago is a very good baseline for performance comparison, and we have evidence that further improvement is achieved by machine learning approaches such as XGBoost and Long Short-Term Memory (LSTM). (3) By analyzing the feature importance score in XGBoost and calculating the mutual information between the inputs and the latencies to be predicted, we identify a sequence of inputs ranked in importance. It confirms that the past latencies are most informative of the predicted latencies, followed by the total accumulation, whereas inputs such as the entrance and exit rates are uninformative. It also confirms that the inputs are much less informative of the average latencies than the median latencies. (4) For predicting the latencies of segments composed of two or three sub-segments, summing up the predicted latencies of each sub-segment is more accurate than the one-step prediction of the whole segment, especially with the latency prediction of the downstream sub-segments trained to anticipate latencies several minutes ahead. The duration of the anticipation time is an increasing function of the traveling time of the upstream segment. The above findings have important implications to predicting the full set of latencies among the various locations in the freeway system.

Keywords: data refinement, machine learning, mutual information, short-term latency prediction

Procedia PDF Downloads 144

Authors: Abha Gupta, Deepak K. Mishra

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The focus of food security studies in India has been on the adequacy of calories and its linkage with poverty level. India currently being undergoing a massive demographic and epidemiological transition has demonstrated a decline in average physical activity with improved mechanization and urbanization. Food consumption pattern is also changing with decreasing intake of coarse cereals and a marginal increase in the consumption of fruits, vegetables and meat products resulting into a nutrition transition in the country. However, deficiency of essential micronutrients such as vitamins and minerals is rampant despite their growing importance in fighting back with lifestyle and other modern diseases. The calorie driven studies can hardly tackle the complex problem of malnutrition. This paper fills these research lacuna and analyses mean intake of different major and micro-nutrients among different socio-economic groups and adequacy of these nutrients from recommended dietary allowance. For the purpose, a cross-sectional survey covering 304 households selected through proportional stratified random sampling was conducted in six villages of Aligarh district of the state of Uttar Pradesh, India. Data on quantity consumed of 74 food items grouped into 10 food categories with a recall period of seven days was collected from the households and converted into energy, protein, fat, carbohydrate, calcium, iron, thiamine, riboflavin, niacin and vitamin C using standard guidelines of National Institute of Nutrition. These converted nutrients were compared with recommended norms given by National Nutrition Monitoring Bureau. Per capita nutrient adequacy was calculated by dividing mean nutrient intake by the household size and then by comparing it with recommended norm. Findings demonstrate that source of both macro and micro-nutrients are mainly cereals followed by milk, edible oil and sugar items. Share of meat in providing essential nutrients is very low due to vegetarian diet. Vegetables, pulses, nuts, fruits and dry fruits are a poor source for most of the nutrients. Further analysis evinces that intake of most of the nutrients is higher than the recommended norm. Riboflavin is the only vitamin whose intake is less than the standard norm. Poor group, labour, small farmers, Muslims, scheduled caste demonstrate comparatively lower intake of all nutrients than their counterpart groups, though, they get enough macro and micro-nutrients significantly higher than the norm. One of the major reasons for higher intake of most of the nutrients across all socio-economic groups is higher consumption of monotonous diet based on cereals and milk. Most of the nutrients get their major share from cereals particularly wheat and milk intake. It can be concluded from the analysis that although there is adequate intake of most of the nutrients in the diet of rural population yet their source is mainly cereals and milk products depicting a monotonous diet. Hence, more efforts are needed to diversify the diet by giving more focus to the production of other food items particularly fruits, vegetables and pulse products. Awareness among the population, more accessibility and incorporating food items other than cereals in government social safety programmes are other measures to improve food security in India.

Keywords: hidden hunger, India, nutrients, recommended norm

Procedia PDF Downloads 284

Authors: Weikang Gong, Chunhua Li

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Dynamics plays an essential role in function exertion of proteins. Elastic network model (ENM), a harmonic potential-based and cost-effective computational method, is a valuable and efficient tool for characterizing the intrinsic dynamical properties encoded in biomacromolecule structures and has been widely used to detect the large-amplitude collective motions of proteins. Gaussian network model (GNM) and anisotropic network model (ANM) are the two often-used ENM models. In recent years, many ENM variants have been proposed. Here, we propose a small but effective modification (denoted as modified mENM) to the multiscale ENM (mENM) where fitting weights of Kirchhoff/Hessian matrixes with the least square method (LSM) is modified since it neglects the details of pairwise interactions. Then we perform its comparisons with the original mENM, traditional ENM, and parameter-free ENM (pfENM) on reproducing dynamical properties for the six representative proteins whose molecular dynamics (MD) trajectories are available in http://mmb.pcb.ub.es/MoDEL/. In the results, for B-factor prediction, mENM achieves the best performance among the four ENM models. Additionally, it is noted that with the weights of the multiscale Kirchhoff/Hessian matrixes modified, interestingly, the modified mGNM/mANM still has a much better performance than the corresponding traditional ENM and pfENM models. As to dynamical cross-correlation map (DCCM) calculation, taking the data obtained from MD trajectories as the standard, mENM performs the worst while the results produced by the modified mENM and pfENM models are close to those from MD trajectories with the latter a little better than the former. Generally, ANMs perform better than the corresponding GNMs except for the mENM. Thus, pfANM and the modified mANM, especially the former, have an excellent performance in dynamical cross-correlation calculation. Compared with GNMs (except for mGNM), the corresponding ANMs can capture quite a number of positive correlations for the residue pairs nearly largest distances apart, which is maybe due to the anisotropy consideration in ANMs. Furtherly, encouragingly the modified mANM displays the best performance in capturing the functional motional modes, followed by pfANM and traditional ANM models, while mANM fails in all the cases. This suggests that the consideration of long-range interactions is critical for ANM models to produce protein functional motions. Based on the analyses, the modified mENM is a promising method in capturing multiple dynamical characteristics encoded in protein structures. This work is helpful for strengthening the understanding of the elastic network model and provides a valuable guide for researchers to utilize the model to explore protein dynamics.

Keywords: elastic network model, ENM, multiscale ENM, molecular dynamics, parameter-free ENM, protein structure

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Authors: Agata Migdalska, Joanna Berczynska, Ewa Bieniek, Jacek Sterna

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Muscle relaxation is considered important during general anesthesia for spine stabilization. In a presented case peripherally acting muscle relaxant was applied during general anesthesia for spine stabilization surgery. The patient was a dog, 11-years old, 26 kg, male, mix breed. Spine fracture was situated between Th13-L1-L2, probably due to the car accident. Preanesthetic physical examination revealed no sign underlying health issues. The dog was premedicated with midazolam 0.2 mg IM and butorphanol 2.4 mg IM. General anesthesia was induced with propofol IV. After the induction, the dog was intubated with an endotracheal tube and connected to an open-ended rebreathing system and maintained with the use of inhalation anesthesia with isoflurane in oxygen. 0,5 mg/ kg of rocuronium was given IV. Use of muscle relaxant was accompanied by an assessment of the degree of neuromuscular blockade by peripheral nerve stimulator. Electrodes were attached to the skin overlying at the peroneal nerve at the lateral cranial tibia. Four electrical pulses were applied to the nerve over a 2 second period. When satisfying nerve block was detected dog was prepared for the surgery. No further monitoring of the effectiveness of blockade was performed during surgery. Mechanical ventilation was kept during anesthesia. During surgery dog maintain stable, and no anesthesiological complication occur. Intraoperatively surgeon claimed that neuromuscular blockade results in a better approach to the spine and easier muscle manipulation which was helpful in order to see the fracture and replace bone fragments. Finally, euthanasia was performed intraoperatively as a result of vast myelomalacia process of the spinal cord. This prevented examination of the recovering process. Neuromuscular blocking agents act at the neuromuscular junction to provide profound muscle relaxation throughout the body. Muscle blocking agents are neither anesthetic nor analgesic; therefore inappropriately used may cause paralysis in fully conscious and feeling pain patient. They cause paralysis of all skeletal muscles, also diaphragm and intercostal muscles when given in higher doses. Intraoperative management includes maintaining stable physiological conditions, which involves adjusting hemodynamic parameters, ensuring proper ventilation, avoiding variations in temperature, maintain normal blood flow to promote proper oxygen exchange. Neuromuscular blocking agent can cause many side effects like residual paralysis, anaphylactic or anaphylactoid reactions, delayed recovery from anesthesia, histamine release, recurarization. Therefore reverse drug like neostigmine (with glikopyrolat) or edrofonium (with atropine) should be used in case of a life-threatening situation. Another useful drug is sugammadex, although the cost of this drug strongly limits its use. Muscle relaxant improves surgical conditions during spinal surgery, especially in heavily muscled individuals. They are also used to facilitate the replacement of dislocated joints as they improve conditions during fracture reduction. It is important to emphasize that in a patient with muscle weakness neuromuscular blocking agents may result in intraoperative and early postoperative cardiovascular and respiratory complications, as well as prolonged recovery from anesthesia. This should not appear in patients with recent spine fracture or luxation. Therefore it is believed that neuromuscular blockers could be useful during spine stabilization procedures.

Keywords: anesthesia, dog, neuromuscular block, spine surgery

Procedia PDF Downloads 152

Authors: Ning Chang, Zelong Yuan, Yunpeng Wang, Jianchun Wang

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The utilization of Large Eddy Simulation (LES) has been extensive in turbulence research. LES concentrates on resolving the significant grid-scale motions while representing smaller scales through subfilter-scale (SFS) models. The deconvolution model, among the available SFS models, has proven successful in LES of engineering and geophysical flows. Nevertheless, the thorough investigation of how sub-filter scale dynamics and filter anisotropy affect SFS modeling accuracy remains lacking. The outcomes of LES are significantly influenced by filter selection and grid anisotropy, factors that have not been adequately addressed in earlier studies. This study examines two crucial aspects of LES: Firstly, the accuracy of direct deconvolution models (DDM) is evaluated concerning sub-filter scale (SFS) dynamics across varying filter-to-grid ratios (FGR) in isotropic turbulence. Various invertible filters are employed, including Gaussian, Helmholtz I and II, Butterworth, Chebyshev I and II, Cauchy, Pao, and rapidly decaying filters. The importance of FGR becomes evident as it plays a critical role in controlling errors for precise SFS stress prediction. When FGR is set to 1, the DDM models struggle to faithfully reconstruct SFS stress due to inadequate resolution of SFS dynamics. Notably, prediction accuracy improves when FGR is set to 2, leading to accurate reconstruction of SFS stress, except for cases involving Helmholtz I and II filters. Remarkably high precision, nearly 100%, is achieved at an FGR of 4 for all DDM models. Furthermore, the study extends to filter anisotropy and its impact on SFS dynamics and LES accuracy. By utilizing the dynamic Smagorinsky model (DSM), dynamic mixed model (DMM), and direct deconvolution model (DDM) with anisotropic filters, aspect ratios (AR) ranging from 1 to 16 are examined in LES filters. The results emphasize the DDM’s proficiency in accurately predicting SFS stresses under highly anisotropic filtering conditions. Notably high correlation coefficients exceeding 90% are observed in the a priori study for the DDM’s reconstructed SFS stresses, surpassing those of the DSM and DMM models. However, these correlations tend to decrease as filter anisotropy increases. In the a posteriori analysis, the DDM model consistently outperforms the DSM and DMM models across various turbulence statistics, including velocity spectra, probability density functions related to vorticity, SFS energy flux, velocity increments, strainrate tensors, and SFS stress. It is evident that as filter anisotropy intensifies, the results of DSM and DMM deteriorate, while the DDM consistently delivers satisfactory outcomes across all filter-anisotropy scenarios. These findings underscore the potential of the DDM framework as a valuable tool for advancing the development of sophisticated SFS models for LES in turbulence research.

Keywords: deconvolution model, large eddy simulation, subfilter scale modeling, turbulence

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Authors: Kuheli Chakrabarty, Animesh Ghosh, Atanu Roy, Gourab Kanti Das

Abstract:

Aldol reaction is an important class of carbon-carbon bond forming reactions. One of the popular ways to impose asymmetry in aldol reaction is the introduction of chiral auxiliary that binds the approaching reactants and create dissymmetry in the reaction environment, which finally evolves to enantiomeric excess in the aldol products. The last decade witnesses the usage of natural amino acids as chiral auxiliary to control the stereoselectivity in various carbon-carbon bond forming processes. In this context, L-proline was found to be an effective organocatalyst in asymmetric aldol additions. In last few decades the use of water as solvent or co-solvent in asymmetric organocatalytic reaction is increased sharply. Simple amino acids like L-proline does not catalyze asymmetric aldol reaction in aqueous medium not only that, In organic solvent medium high catalytic loading (~30 mol%) is required to achieve moderate to high asymmetric induction. In this context, huge efforts have been made to modify L-proline and 4-hydroxy-L-proline to prepare organocatalyst for aqueous medium asymmetric aldol reaction. Here, we report the result of our DFT calculations on asymmetric aldol reaction of benzaldehyde, p-NO2 benzaldehyde and t-butyraldehyde with a number of ketones using L-proline hydrazide as organocatalyst in wet solvent free condition. Gaussian 09 program package and Gauss View program were used for the present work. Geometry optimizations were performed using B3LYP hybrid functional and 6-31G(d,p) basis set. Transition structures were confirmed by hessian calculation and IRC calculation. As the reactions were carried out in solvent free condition, No solvent effect were studied theoretically. Present study has revealed for the first time, the direct involvement of two water molecules in the aldol transition structures. In the TS, the enamine and the aldehyde is connected through hydrogen bonding by the assistance of two intervening water molecules forming a supramolecular network. Formation of this type of supramolecular assembly is possible due to the presence of protonated -NH2 group in the L-proline hydrazide moiety, which is responsible for the favorable entropy contribution to the aldol reaction. It is also revealed from the present study that, water assisted TS is energetically more favorable than the TS without involving any water molecule. It can be concluded from this study that, insertion of polar group capable of hydrogen bond formation in the L-proline skeleton can lead to a favorable aldol reaction with significantly high enantiomeric excess in wet solvent free condition by reducing the activation barrier of this reaction.

Keywords: aldol reaction, DFT, organocatalysis, transition structure

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Authors: Mohammed El Raey, Moustafa Osman Mohammed

Abstract:

The spatial-ecological modeling is relating sustainable dispersions with social development. Sustainability with spatial-ecological model gives attention to urban environments in the design review management to comply with Earth’s System. Naturally exchange patterns of ecosystems have consistent and periodic cycles to preserve energy flows and materials in Earth’s System. The probabilistic risk assessment (PRA) technique is utilized to assess the safety of industrial complex. The other analytical approach is the Failure-Safe Mode and Effect Analysis (FMEA) for critical components. The plant safety parameters are identified for engineering topology as employed in assessment safety of industrial ecology. In particular, the most severe accidental release of hazardous gaseous is postulated, analyzed and assessment in industrial region. The IAEA- safety assessment procedure is used to account the duration and rate of discharge of liquid chlorine. The ecological model of plume dispersion width and concentration of chlorine gas in the downwind direction is determined using Gaussian Plume Model in urban and ruler areas and presented with SURFER®. The prediction of accident consequences is traced in risk contour concentration lines. The local greenhouse effect is predicted with relevant conclusions. The spatial-ecological model is also predicted the distribution schemes from the perspective of pollutants that considered multiple factors of multi-criteria analysis. The data extends input–output analysis to evaluate the spillover effect, and conducted Monte Carlo simulations and sensitivity analysis. Their unique structure is balanced within “equilibrium patterns”, such as the biosphere and collective a composite index of many distributed feedback flows. These dynamic structures are related to have their physical and chemical properties and enable a gradual and prolonged incremental pattern. While this spatial model structure argues from ecology, resource savings, static load design, financial and other pragmatic reasons, the outcomes are not decisive in artistic/ architectural perspective. The hypothesis is an attempt to unify analytic and analogical spatial structure for development urban environments using optimization software and applied as an example of integrated industrial structure where the process is based on engineering topology as optimization approach of systems ecology.

Keywords: spatial-ecological modeling, spatial structure orientation impact, composite structure, industrial ecology

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Authors: Ning Chang, Zelong Yuan, Yunpeng Wang, Jianchun Wang

Abstract:

Large eddy simulation (LES) has been extensively used in the investigation of turbulence. LES calculates the grid-resolved large-scale motions and leaves small scales modeled by sublfilterscale (SFS) models. Among the existing SFS models, the deconvolution model has been used successfully in the LES of the engineering flows and geophysical flows. Despite the wide application of deconvolution models, the effects of subfilter scale dynamics and filter anisotropy on the accuracy of SFS modeling have not been investigated in depth. The results of LES are highly sensitive to the selection of filters and the anisotropy of the grid, which has been overlooked in previous research. In the current study, two critical aspects of LES are investigated. Firstly, we analyze the influence of sub-filter scale (SFS) dynamics on the accuracy of direct deconvolution models (DDM) at varying filter-to-grid ratios (FGR) in isotropic turbulence. An array of invertible filters are employed, encompassing Gaussian, Helmholtz I and II, Butterworth, Chebyshev I and II, Cauchy, Pao, and rapidly decaying filters. The significance of FGR becomes evident, as it acts as a pivotal factor in error control for precise SFS stress prediction. When FGR is set to 1, the DDM models cannot accurately reconstruct the SFS stress due to the insufficient resolution of SFS dynamics. Notably, prediction capabilities are enhanced at an FGR of 2, resulting in accurate SFS stress reconstruction, except for cases involving Helmholtz I and II filters. A remarkable precision close to 100% is achieved at an FGR of 4 for all DDM models. Additionally, the further exploration extends to the filter anisotropy to address its impact on the SFS dynamics and LES accuracy. By employing dynamic Smagorinsky model (DSM), dynamic mixed model (DMM), and direct deconvolution model (DDM) with the anisotropic filter, aspect ratios (AR) ranging from 1 to 16 in LES filters are evaluated. The findings highlight the DDM's proficiency in accurately predicting SFS stresses under highly anisotropic filtering conditions. High correlation coefficients exceeding 90% are observed in the a priori study for the DDM's reconstructed SFS stresses, surpassing those of the DSM and DMM models. However, these correlations tend to decrease as lter anisotropy increases. In the a posteriori studies, the DDM model consistently outperforms the DSM and DMM models across various turbulence statistics, encompassing velocity spectra, probability density functions related to vorticity, SFS energy flux, velocity increments, strain-rate tensors, and SFS stress. It is observed that as filter anisotropy intensify, the results of DSM and DMM become worse, while the DDM continues to deliver satisfactory results across all filter-anisotropy scenarios. The findings emphasize the DDM framework's potential as a valuable tool for advancing the development of sophisticated SFS models for LES of turbulence.

Keywords: deconvolution model, large eddy simulation, subfilter scale modeling, turbulence

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