Search results for: modeling technique
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 10194

Search results for: modeling technique

7284 Detection and Identification of Antibiotic Resistant UPEC Using FTIR-Microscopy and Advanced Multivariate Analysis

Authors: Uraib Sharaha, Ahmad Salman, Eladio Rodriguez-Diaz, Elad Shufan, Klaris Riesenberg, Irving J. Bigio, Mahmoud Huleihel

Abstract:

Antimicrobial drugs have played an indispensable role in controlling illness and death associated with infectious diseases in animals and humans. However, the increasing resistance of bacteria to a broad spectrum of commonly used antibiotics has become a global healthcare problem. Many antibiotics had lost their effectiveness since the beginning of the antibiotic era because many bacteria have adapted defenses against these antibiotics. Rapid determination of antimicrobial susceptibility of a clinical isolate is often crucial for the optimal antimicrobial therapy of infected patients and in many cases can save lives. The conventional methods for susceptibility testing require the isolation of the pathogen from a clinical specimen by culturing on the appropriate media (this culturing stage lasts 24 h-first culturing). Then, chosen colonies are grown on media containing antibiotic(s), using micro-diffusion discs (second culturing time is also 24 h) in order to determine its bacterial susceptibility. Other methods, genotyping methods, E-test and automated methods were also developed for testing antimicrobial susceptibility. Most of these methods are expensive and time-consuming. Fourier transform infrared (FTIR) microscopy is rapid, safe, effective and low cost method that was widely and successfully used in different studies for the identification of various biological samples including bacteria; nonetheless, its true potential in routine clinical diagnosis has not yet been established. The new modern infrared (IR) spectrometers with high spectral resolution enable measuring unprecedented biochemical information from cells at the molecular level. Moreover, the development of new bioinformatics analyses combined with IR spectroscopy becomes a powerful technique, which enables the detection of structural changes associated with resistivity. The main goal of this study is to evaluate the potential of the FTIR microscopy in tandem with machine learning algorithms for rapid and reliable identification of bacterial susceptibility to antibiotics in time span of few minutes. The UTI E.coli bacterial samples, which were identified at the species level by MALDI-TOF and examined for their susceptibility by the routine assay (micro-diffusion discs), are obtained from the bacteriology laboratories in Soroka University Medical Center (SUMC). These samples were examined by FTIR microscopy and analyzed by advanced statistical methods. Our results, based on 700 E.coli samples, were promising and showed that by using infrared spectroscopic technique together with multivariate analysis, it is possible to classify the tested bacteria into sensitive and resistant with success rate higher than 90% for eight different antibiotics. Based on these preliminary results, it is worthwhile to continue developing the FTIR microscopy technique as a rapid and reliable method for identification antibiotic susceptibility.

Keywords: antibiotics, E.coli, FTIR, multivariate analysis, susceptibility, UTI

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7283 Investigation of Shear Strength, and Dilative Behavior of Coarse-grained Samples Using Laboratory Test and Machine Learning Technique

Authors: Ehsan Mehryaar, Seyed Armin Motahari Tabari

Abstract:

Coarse-grained soils are known and commonly used in a wide range of geotechnical projects, including high earth dams or embankments for their high shear strength. The most important engineering property of these soils is friction angle which represents the interlocking between soil particles and can be applied widely in designing and constructing these earth structures. Friction angle and dilative behavior of coarse-grained soils can be estimated from empirical correlations with in-situ testing and physical properties of the soil or measured directly in the laboratory performing direct shear or triaxial tests. Unfortunately, large-scale testing is difficult, challenging, and expensive and is not possible in most soil mechanic laboratories. So, it is common to remove the large particles and do the tests, which cannot be counted as an exact estimation of the parameters and behavior of the original soil. This paper describes a new methodology to simulate particles grading distribution of a well-graded gravel sample to a smaller scale sample as it can be tested in an ordinary direct shear apparatus to estimate the stress-strain behavior, friction angle, and dilative behavior of the original coarse-grained soil considering its confining pressure, and relative density using a machine learning method. A total number of 72 direct shear tests are performed in 6 different sizes, 3 different confining pressures, and 4 different relative densities. Multivariate Adaptive Regression Spline (MARS) technique was used to develop an equation in order to predict shear strength and dilative behavior based on the size distribution of coarse-grained soil particles. Also, an uncertainty analysis was performed in order to examine the reliability of the proposed equation.

Keywords: MARS, coarse-grained soil, shear strength, uncertainty analysis

Procedia PDF Downloads 167
7282 Electromagnetic Source Direction of Arrival Estimation via Virtual Antenna Array

Authors: Meiling Yang, Shuguo Xie, Yilong Zhu

Abstract:

Nowadays, due to diverse electric products and complex electromagnetic environment, the localization and troubleshooting of the electromagnetic radiation source is urgent and necessary especially on the condition of far field. However, based on the existing DOA positioning method, the system or devices are complex, bulky and expensive. To address this issue, this paper proposes a single antenna radiation source localization method. A single antenna moves to form a virtual antenna array combined with DOA and MUSIC algorithm to position accurately, meanwhile reducing the cost and simplify the equipment. As shown in the results of simulations and experiments, the virtual antenna array DOA estimation modeling is correct and its positioning is credible.

Keywords: virtual antenna array, DOA, localization, far field

Procedia PDF Downloads 378
7281 Authorship Attribution Using Sociolinguistic Profiling When Considering Civil and Criminal Cases

Authors: Diana A. Sokolova

Abstract:

This article is devoted to one of the possibilities for identifying the author of an oral or written text - sociolinguistic profiling. Sociolinguistic profiling is utilized as a forensic linguistics technique to identify individuals through language patterns, particularly in criminal cases. It examines how social factors influence language use. This study aims to showcase the significance of linguistic profiling for attributing authorship in texts and emphasizes the necessity for its continuous enhancement while considering its strengths and weaknesses. The study employs semantic-syntactic, lexical-semantic, linguopragmatic, logical, presupposition, authorization, and content analysis methods to investigate linguistic profiling. The research highlights the relevance of sociolinguistic profiling in authorship attribution and underscores the importance of ongoing refinement of the technique, considering its limitations. This study emphasizes the practical application of linguistic profiling in legal settings and underscores the impact of social factors on language use, contributing to the field of forensic linguistics. Data collection involves collecting oral and written texts from criminal and civil court cases to analyze language patterns for authorship attribution. The collected data is analyzed using various linguistic analysis methods to identify individual characteristics and patterns that can aid in authorship attribution. The study addresses the effectiveness of sociolinguistic profiling in identifying authors of texts and explores the impact of social factors on language use in legal contexts. In spite of advantages challenges in linguistics profiling have spurred debates and controversies in academic circles, legal environments, and the public sphere. So, this research highlights the significance of sociolinguistic profiling in authorship attribution and emphasizes the need for further development of this method, considering its strengths and weaknesses.

Keywords: authorship attribution, detection of identifying, dialect, features, forensic linguistics, social influence, sociolinguistics, unique speech characteristics

Procedia PDF Downloads 45
7280 Development of an Atmospheric Radioxenon Detection System for Nuclear Explosion Monitoring

Authors: V. Thomas, O. Delaune, W. Hennig, S. Hoover

Abstract:

Measurement of radioactive isotopes of atmospheric xenon is used to detect, locate and identify any confined nuclear tests as part of the Comprehensive Nuclear Test-Ban Treaty (CTBT). In this context, the Alternative Energies and French Atomic Energy Commission (CEA) has developed a fixed device to continuously measure the concentration of these fission products, the SPALAX process. During its atmospheric transport, the radioactive xenon will undergo a significant dilution between the source point and the measurement station. Regarding the distance between fixed stations located all over the globe, the typical volume activities measured are near 1 mBq m⁻³. To avoid the constraints induced by atmospheric dilution, the development of a mobile detection system is in progress; this system will allow on-site measurements in order to confirm or infringe a suspicious measurement detected by a fixed station. Furthermore, this system will use beta/gamma coincidence measurement technique in order to drastically reduce environmental background (which masks such activities). The detector prototype consists of a gas cell surrounded by two large silicon wafers, coupled with two square NaI(Tl) detectors. The gas cell has a sample volume of 30 cm³ and the silicon wafers are 500 µm thick with an active surface area of 3600 mm². In order to minimize leakage current, each wafer has been segmented into four independent silicon pixels. This cell is sandwiched between two low background NaI(Tl) detectors (70x70x40 mm³ crystal). The expected Minimal Detectable Concentration (MDC) for each radio-xenon is in the order of 1-10 mBq m⁻³. Three 4-channels digital acquisition modules (Pixie-NET) are used to process all the signals. Time synchronization is ensured by a dedicated PTP-network, using the IEEE 1588 Precision Time Protocol. We would like to present this system from its simulation to the laboratory tests.

Keywords: beta/gamma coincidence technique, low level measurement, radioxenon, silicon pixels

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7279 Parallel Opportunity for Water Conservation and Habitat Formation on Regulated Streams through Formation of Thermal Stratification in River Pools

Authors: Todd H. Buxton, Yong G. Lai

Abstract:

Temperature management in regulated rivers can involve significant expenditures of water to meet the cold-water requirements of species in summer. For this purpose, flows released from Lewiston Dam on the Trinity River in Northern California are 12.7 cms with temperatures around 11oC in July through September to provide adult spring Chinook cold water to hold in deep pools and mature until spawning in fall. The releases are more than double the flow and 10oC colder temperatures than the natural conditions before the dam was built. The high, cold releases provide springers the habitat they require but may suppress the stream food base and limit future populations of salmon by reducing the juvenile fish size and survival to adults via the positive relationship between the two. Field and modeling research was undertaken to explore whether lowering summer releases from Lewiston Dam may promote thermal stratification in river pools so that both the cold-water needs of adult salmon and warmer water requirements of other organisms in the stream biome may be met. For this investigation, a three-dimensional (3D) computational fluid dynamics (CFD) model was developed and validated with field measurements in two deep pools on the Trinity River. Modeling and field observations were then used to identify the flows and temperatures that may form and maintain thermal stratification under different meteorologic conditions. Under low flows, a pool was found to be well mixed and thermally homogenous until temperatures began to stratify shortly after sunrise. Stratification then strengthened through the day until shading from trees and mountains cooled the inlet flow and decayed the thermal gradient, which collapsed shortly before sunset and returned the pool to a well-mixed state. This diurnal process of stratification formation and destruction was closely predicted by the 3D CFD model. Both the model and field observations indicate that thermal stratification maintained the coldest temperatures of the day at ≥2m depth in a pool and provided water that was around 8oC warmer in the upper 2m of the pool. Results further indicate that the stratified pool under low flows provided almost the same daily average temperatures as when flows were an order of magnitude higher and stratification was prevented, indicating significant water savings may be realized in regulated streams while also providing a diversity in water temperatures the ecosystem requires. With confidence in the 3D CFD model, the model is now being applied to a dozen pools in the Trinity River to understand how pool bathymetry influences thermal stratification under variable flows and diurnal temperature variations. This knowledge will be used to expand the results to 52 pools in a 64 km reach below Lewiston Dam that meet the depth criteria (≥2 m) for spring Chinook holding. From this, rating curves will be developed to relate discharge to the volume of pool habitat that provides springers the temperature (<15.6oC daily average), velocity (0.15 to 0.4 m/s) and depths that accommodate the escapement target for spring Chinook (6,000 adults) under maximum fish densities measured in other streams (3.1 m3/fish) during the holding time of year (May through August). Flow releases that meet these goals will be evaluated for water savings relative to the current flow regime and their influence on indicator species, including the Foothill Yellow-Legged Frog, and aspects of the stream biome that support salmon populations, including macroinvertebrate production and juvenile Chinook growth rates.

Keywords: 3D CFD modeling, flow regulation, thermal stratification, chinook salmon, foothill yellow-legged frogs, water managment

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7278 Vision-Based Hand Segmentation Techniques for Human-Computer Interaction

Authors: M. Jebali, M. Jemni

Abstract:

This work is the part of vision based hand gesture recognition system for Natural Human Computer Interface. Hand tracking and segmentation are the primary steps for any hand gesture recognition system. The aim of this paper is to develop robust and efficient hand segmentation algorithm such as an input to another system which attempt to bring the HCI performance nearby the human-human interaction, by modeling an intelligent sign language recognition system based on prediction in the context of dialogue between the system (avatar) and the interlocutor. For the purpose of hand segmentation, an overcoming occlusion approach has been proposed for superior results for detection of hand from an image.

Keywords: HCI, sign language recognition, object tracking, hand segmentation

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7277 A Study on Numerical Modelling of Rigid Pavement: Temperature and Thickness Effect

Authors: Amin Chegenizadeh, Mahdi Keramatikerman, Hamid Nikraz

Abstract:

Pavement engineering plays a significant role to develop cost effective and efficient highway and road networks. In general, pavement regarding structure is categorized in two core group namely flexible and rigid pavements. There are various benefits in application of rigid pavement. For instance, they have a longer life and lower maintenance costs in compare with the flexible pavement. In rigid pavement designs, temperature and thickness are two effective parameters that could widely affect the total cost of the project. In this study, a numerical modeling using Kenpave-Kenslab was performed to investigate the effect of these two important parameters in the rigid pavement.   

Keywords: rigid pavement, Kenpave, Kenslab, thickness, temperature

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7276 Computational Fluid Dynamics (CFD) Modeling of Local with a Hot Temperature in Sahara

Authors: Selma Bouasria, Mahi Abdelkader, Abbès Azzi, Herouz Keltoum

Abstract:

This paper reports concept was used into the computational fluid dynamics (CFD) code cfx through user-defined functions to assess ventilation efficiency inside (forced-ventilation local). CFX is a simulation tool which uses powerful computer and applied mathematics, to model fluid flow situations for the prediction of heat, mass and momentum transfer and optimal design in various heat transfer and fluid flow processes to evaluate thermal comfort in a room ventilated (highly-glazed). The quality of the solutions obtained from CFD simulations is an effective tool for predicting the behavior and performance indoor thermo-aéraulique comfort.

Keywords: ventilation, thermal comfort, CFD, indoor environment, solar air heater

Procedia PDF Downloads 639
7275 Modelling Vehicle Fuel Consumption Utilising Artificial Neural Networks

Authors: Aydin Azizi, Aburrahman Tanira

Abstract:

The main source of energy used in this modern age is fossil fuels. There is a myriad of problems that come with the use of fossil fuels, out of which the issues with the greatest impact are its scarcity and the cost it imposes on the planet. Fossil fuels are the only plausible option for many vital functions and processes; the most important of these is transportation. Thus, using this source of energy wisely and as efficiently as possible is a must. The aim of this work was to explore utilising mathematical modelling and artificial intelligence techniques to enhance fuel consumption in passenger cars by focusing on the speed at which cars are driven. An artificial neural network with an error less than 0.05 was developed to be applied practically as to predict the rate of fuel consumption in vehicles.

Keywords: mathematical modeling, neural networks, fuel consumption, fossil fuel

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7274 Molecular Topology and TLC Retention Behaviour of s-Triazines: QSRR Study

Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

Abstract:

Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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7273 A Review Paper for Detecting Zero-Day Vulnerabilities

Authors: Tshegofatso Rambau, Tonderai Muchenje

Abstract:

Zero-day attacks (ZDA) are increasing day by day; there are many vulnerabilities in systems and software that date back decades. Companies keep discovering vulnerabilities in their systems and software and work to release patches and updates. A zero-day vulnerability is a software fault that is not widely known and is unknown to the vendor; attackers work very quickly to exploit these vulnerabilities. These are major security threats with a high success rate because businesses lack the essential safeguards to detect and prevent them. This study focuses on the factors and techniques that can help us detect zero-day attacks. There are various methods and techniques for detecting vulnerabilities. Various companies like edges can offer penetration testing and smart vulnerability management solutions. We will undertake literature studies on zero-day attacks and detection methods, as well as modeling approaches and simulations, as part of the study process.

Keywords: zero-day attacks, exploitation, vulnerabilities

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7272 A New Measurement for Assessing Constructivist Learning Features in Higher Education: Lifelong Learning in Applied Fields (LLAF) Tempus Project

Authors: Dorit Alt, Nirit Raichel

Abstract:

Although university teaching is claimed to have a special task to support students in adopting ways of thinking and producing new knowledge anchored in scientific inquiry practices, it is argued that students' habits of learning are still overwhelmingly skewed toward passive acquisition of knowledge from authority sources rather than from collaborative inquiry activities.This form of instruction is criticized for encouraging students to acquire inert knowledge that can be used in instructional settings at best, however cannot be transferred into real-life complex problem settings. In order to overcome this critical inadequacy between current educational goals and instructional methods, the LLAF consortium (including 16 members from 8 countries) is aimed at developing updated instructional practices that put a premium on adaptability to the emerging requirements of present society. LLAF has created a practical guide for teachers containing updated pedagogical strategies and assessment tools, based on the constructivist approach for learning that put a premium on adaptability to the emerging requirements of present society. This presentation will be limited to teachers' education only and to the contribution of the project in providing a scale designed to measure the extent to which the constructivist activities are efficiently applied in the learning environment. A mix-method approach was implemented in two phases to construct the scale: The first phase included a qualitative content analysis involving both deductive and inductive category applications of students' observations. The results foregrounded eight categories: knowledge construction, authenticity, multiple perspectives, prior knowledge, in-depth learning, teacher- student interaction, social interaction and cooperative dialogue. The students' descriptions of their classes were formulated as 36 items. The second phase employed structural equation modeling (SEM). The scale was submitted to 597 undergraduate students. The goodness of fit of the data to the structural model yielded sufficient fit results. This research elaborates the body of literature by adding a category of in-depth learning which emerged from the content analysis. Moreover, the theoretical category of social activity has been extended to include two distinctive factors: cooperative dialogue and social interaction. Implications of these findings for the LLAF project are discussed.

Keywords: constructivist learning, higher education, mix-methodology, structural equation modeling

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7271 Minimization of the Abrasion Effect of Fiber Reinforced Polymer Matrix on Stainless Steel Injection Nozzle through the Application of Laser Hardening Technique

Authors: Amessalu Atenafu Gelaw, Nele Rath

Abstract:

Currently, laser hardening process is becoming among the most efficient and effective hardening technique due to its significant advantages. The source where heat is generated, the absence of cooling media, self-quenching property, less distortion nature due to localized heat input, environmental friendly behavior and less time to finish the operation are among the main benefits to adopt this technology. This day, a variety of injection machines are used in plastic, textile, electrical and mechanical industries. Due to the fast growing of composite technology, fiber reinforced polymer matrix becoming optional solution to use in these industries. Due, to the abrasion nature of fiber reinforced polymer matrix composite on the injection components, many parts are outdated before the design period. Niko, a company specialized in injection molded products, suffers from the short lifetime of the injection nozzles of the molds, due to the use of fiber reinforced and, therefore, more abrasive polymer matrix. To prolong the lifetime of these molds, hardening the susceptible component like the injecting nozzles was a must. In this paper, the laser hardening process is investigated on Unimax, a type of stainless steel. The investigation to get optimal results for the nozzle-case was performed in three steps. First, the optimal parameters for maximum possible hardenability for the investigated nozzle material is investigated on a flat sample, using experimental testing as well as thermal simulation. Next, the effect of an inclination on the maximum temperature is analyzed both by experimental testing and validation through simulation. Finally, the data combined and applied for the nozzle. This paper describes possible strategies and methods for laser hardening of the nozzle to reach hardness of at least 720 HV for the material investigated. It has been proven, that the nozzle can be laser hardened to over 900 HV with the option of even higher results when more precise positioning of the laser can be assured.

Keywords: absorptivity, fiber reinforced matrix, laser hardening, Nd:YAG laser

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7270 Fine-Scale Modeling the Influencing Factors of Multi-Time Dimensions of Transit Ridership at Station Level: The Study of Guangzhou City

Authors: Dijiang Lyu, Shaoying Li, Zhangzhi Tan, Zhifeng Wu, Feng Gao

Abstract:

Nowadays, China is experiencing rapidly urban rail transit expansions in the world. The purpose of this study is to finely model factors influencing transit ridership at multi-time dimensions within transit stations’ pedestrian catchment area (PCA) in Guangzhou, China. This study was based on multi-sources spatial data, including smart card data, high spatial resolution images, points of interest (POIs), real-estate online data and building height data. Eight multiple linear regression models using backward stepwise method and Geographic Information System (GIS) were created at station-level. According to Chinese code for classification of urban land use and planning standards of development land, residential land-use were divided into three categories: first-level (e.g. villa), second-level (e.g. community) and third-level (e.g. urban villages). Finally, it concluded that: (1) four factors (CBD dummy, number of feeder bus route, number of entrance or exit and the years of station operation) were proved to be positively correlated with transit ridership, but the area of green land-use and water land-use negative correlated instead. (2) The area of education land-use, the second-level and third-level residential land-use were found to be highly connected to the average value of morning peak boarding and evening peak alighting ridership. But the area of commercial land-use and the average height of buildings, were significantly positive associated with the average value of morning peak alighting and evening peak boarding ridership. (3) The area of the second-level residential land-use was rarely correlated with ridership in other regression models. Because private car ownership is still large in Guangzhou now, and some residents living in the community around the stations go to work by transit at peak time, but others are much more willing to drive their own car at non-peak time. The area of the third-level residential land-use, like urban villages, was highly positive correlated with ridership in all models, indicating that residents who live in the third-level residential land-use are the main passenger source of the Guangzhou Metro. (4) The diversity of land-use was found to have a significant impact on the passenger flow on the weekend, but was non-related to weekday. The findings can be useful for station planning, management and policymaking.

Keywords: fine-scale modeling, Guangzhou city, multi-time dimensions, multi-sources spatial data, transit ridership

Procedia PDF Downloads 143
7269 Third Eye: A Hybrid Portrayal of Visuospatial Attention through Eye Tracking Research and Modular Arithmetic

Authors: Shareefa Abdullah Al-Maqtari, Ruzaika Omar Basaree, Rafeah Legino

Abstract:

A pictorial representation of hybrid forms in science-art collaboration has become a crucial issue in the course of exploring a new painting technique development. This is straight related to the reception of an invisible-recognition phenomenology. In hybrid pictorial representation of invisible-recognition phenomenology, the challenging issue is how to depict the pictorial features of indescribable objects from its mental source, modality and transparency. This paper proposes the hybrid technique of painting Demonstrate, Resemble, and Synthesize (DRS) through a combination of the hybrid aspect-recognition representation of understanding picture, demonstrative mod, the number theory, pattern in the modular arithmetic system, and the coherence theory of visual attention in the dynamic scenes representation. Multi-methods digital gaze data analyses, pattern-modular table operation design, and rotation parameter were used for the visualization. In the scientific processes, Eye-trackingvideo-sections based was conducted using Tobii T60 remote eye tracking hardware and TobiiStudioTM analysis software to collect and analyze the eye movements of ten participants when watching the video clip, Alexander Paulikevitch’s performance’s ‘Tajwal’. Results: we found that correlation of fixation count in section one was positively and moderately correlated with section two Person’s (r=.10, p < .05, 2-tailed) as well as in fixation duration Person’s (r=.10, p < .05, 2-tailed). However, a paired-samples t-test indicates that scores were significantly higher for the section one (M = 2.2, SD = .6) than for the section two (M = 1.93, SD = .6) t(9) = 2.44, p < .05, d = 0.87. In the visual process, the exported data of gaze number N was resembled the hybrid forms of visuospatial attention using the table-mod-analyses operation. The explored hybrid guideline was simply applicable, and it could be as alternative approach to the sustainability of contemporary visual arts.

Keywords: science-art collaboration, hybrid forms, pictorial representation, visuospatial attention, modular arithmetic

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7268 Modeling of Austenitic Stainless Steel during Face Milling Using Response Surface Methodology

Authors: A. A. Selaimia, H. Bensouilah, M. A. Yallese, I. Meddour, S. Belhadi, T. Mabrouki

Abstract:

The objective of this work is to model the output responses namely; surface roughness (Ra), cutting force (Fc), during the face milling of the austenitic stainless steel X2CrNi18-9 with coated carbide tools (GC4040). For raison, response surface methodology (RMS) is used to determine the influence of each technological parameter. A full factorial design (L27) is chosen for the experiments, and the ANOVA is used in order to evaluate the influence of the technological cutting parameters namely; cutting speed (Vc), feed per tooth, and depth of cut (ap) on the out-put responses. The results reveal that (Ra) is mostly influenced by (fz) and (Fc) is found considerably affected by (ap).

Keywords: austenitic stainless steel, ANOVA, coated carbide, response surface methodology (RSM)

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7267 The Attitudinal Effects of Dental Hygiene Students When Changing Conventional Practices of Preventive Therapy in the Dental Hygiene Curriculum

Authors: Shawna Staud, Mary Kaye Scaramucci

Abstract:

Objective: Rubber cup polishing has been a traditional method of preventative therapy in dental hygiene treatment. Newer methods such as air polishing have changed the way dental hygiene care is provided, yet this technique has not been embraced by students in the program nor by practitioners in the workforce. Students entering the workforce tend to follow office protocol and are limited in confidence to introduce technologies learned in the curriculum. This project was designed to help students gain confidence in newer skills and encourage private practice settings to adopt newer technologies for patient care. Our program recently introduced air polishing earlier in the program before the rubber cup technique to determine if students would embrace the technology to become leading-edge professionals when they enter the marketplace. Methods: The class of 2022 was taught the traditional method of polishing in the first-year curriculum and air polishing in the second-year curriculum. The class of 2023 will be taught the air polishing method in the first-year curriculum and the traditional method of polishing in the second-year curriculum. Pre- and post-graduation survey data will be collected from both cohorts. Descriptive statistics and pre and post-paired t-tests with alpha set at .05 to compare pre and post-survey results will be used to assess data. Results: This study is currently in progress, with a completion date of October 2023. The class of 2022 completed the pre-graduation survey in the spring of 2022. The post-gradation survey will be sent out in October 2022. The class of 2023 cohort will be surveyed in the spring of 2023 and October 2023. Conclusion: Our hypothesis is students who are taught air polishing first will be more inclined to adopt that skill in private practice, thereby embracing newer technology and improving oral health care.

Keywords: luggage handling system at world’s largest pilgrimage center

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7266 Highly Responsive p-NiO/n-rGO Heterojunction Based Self-Powered UV Photodetectors

Authors: P. Joshna, Souvik Kundu

Abstract:

Detection of ultraviolet (UV) radiation is very important as it has exhibited a profound influence on humankind and other existences, including military equipment. In this work, a self-powered UV photodetector was reported based on oxides heterojunctions. The thin films of p-type nickel oxide (NiO) and n-type reduced graphene oxide (rGO) were used for the formation of p-n heterojunction. Low-Cost and low-temperature chemical synthesis was utilized to prepare the oxides, and the spin coating technique was employed to deposit those onto indium doped tin oxide (ITO) coated glass substrates. The top electrode platinum was deposited utilizing physical vapor evaporation technique. NiO offers strong UV absorption with high hole mobility, and rGO prevents the recombination rate by separating electrons out from the photogenerated carriers. Several structural characterizations such as x-ray diffraction, atomic force microscope, scanning electron microscope were used to study the materials crystallinity, microstructures, and surface roughness. On one side, the oxides were found to be polycrystalline in nature, and no secondary phases were present. On the other side, surface roughness was found to be low with no pit holes, which depicts the formation of high-quality oxides thin films. Whereas, x-ray photoelectron spectroscopy was employed to study the chemical compositions and oxidation structures. The electrical characterizations such as current-voltage and current response were also performed on the device to determine the responsivity, detectivity, and external quantum efficiency under dark and UV illumination. This p-n heterojunction device offered faster photoresponse and high on-off ratio under 365 nm UV light illumination of zero bias. The device based on the proposed architecture shows the efficacy of the oxides heterojunction for efficient UV photodetection under zero bias, which opens up a new path towards the development of self-powered photodetector for environment and health monitoring sector.

Keywords: chemical synthesis, oxides, photodetectors, spin coating

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7265 Coupling Static Multiple Light Scattering Technique With the Hansen Approach to Optimize Dispersibility and Stability of Particle Dispersions

Authors: Guillaume Lemahieu, Matthias Sentis, Giovanni Brambilla, Gérard Meunier

Abstract:

Static Multiple Light Scattering (SMLS) has been shown to be a straightforward technique for the characterization of colloidal dispersions without dilution, as multiply scattered light in backscattered and transmitted mode is directly related to the concentration and size of scatterers present in the sample. In this view, the use of SMLS for stability measurement of various dispersion types has already been widely described in the literature. Indeed, starting from a homogeneous dispersion, the variation of backscattered or transmitted light can be attributed to destabilization phenomena, such as migration (sedimentation, creaming) or particle size variation (flocculation, aggregation). In a view to investigating more on the dispersibility of colloidal suspensions, an experimental set-up for “at the line” SMLS experiment has been developed to understand the impact of the formulation parameters on particle size and dispersibility. The SMLS experiment is performed with a high acquisition rate (up to 10 measurements per second), without dilution, and under direct agitation. Using such experimental device, SMLS detection can be combined with the Hansen approach to optimize the dispersing and stabilizing properties of TiO₂ particles. It appears that the dispersibility and the stability spheres generated are clearly separated, arguing that lower stability is not necessarily a consequence of poor dispersibility. Beyond this clarification, this combined SMLS-Hansen approach is a major step toward the optimization of dispersibility and stability of colloidal formulations by finding solvents having the best compromise between dispersing and stabilizing properties. Such study can be intended to find better dispersion media, greener and cheaper solvents to optimize particles suspensions, reduce the content of costly stabilizing additives or satisfy product regulatory requirements evolution in various industrial fields using suspensions (paints & inks, coatings, cosmetics, energy).

Keywords: dispersibility, stability, Hansen parameters, particles, solvents

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7264 Developing a Deep Understanding of the Immune Response in Hepatitis B Virus Infected Patients Using a Knowledge Driven Approach

Authors: Hanan Begali, Shahi Dost, Annett Ziegler, Markus Cornberg, Maria-Esther Vidal, Anke R. M. Kraft

Abstract:

Chronic hepatitis B virus (HBV) infection can be treated with nucleot(s)ide analog (NA), for example, which inhibits HBV replication. However, they have hardly any influence on the functional cure of HBV, which is defined by hepatitis B surface antigen (HBsAg) loss. NA needs to be taken life-long, which is not available for all patients worldwide. Additionally, NA-treated patients are still at risk of developing cirrhosis, liver failure, or hepatocellular carcinoma (HCC). Although each patient has the same components of the immune system, immune responses vary between patients. Therefore, a deeper understanding of the immune response against HBV in different patients is necessary to understand the parameters leading to HBV cure and to use this knowledge to optimize HBV therapies. This requires seamless integration of an enormous amount of diverse and fine-grained data from viral markers, e.g., hepatitis B core-related antigen (HBcrAg) and hepatitis B surface antigen (HBsAg). The data integration system relies on the assumption that profiling human immune systems requires the analysis of various variables (e.g., demographic data, treatments, pre-existing conditions, immune cell response, or HLA-typing) rather than only one. However, the values of these variables are collected independently. They are presented in a myriad of formats, e.g., excel files, textual descriptions, lab book notes, and images of flow cytometry dot plots. Additionally, patients can be identified differently in these analyses. This heterogeneity complicates the integration of variables, as data management techniques are needed to create a unified view in which individual formats and identifiers are transparent when profiling the human immune systems. The proposed study (HBsRE) aims at integrating heterogeneous data sets of 87 chronically HBV-infected patients, e.g., clinical data, immune cell response, and HLA-typing, with knowledge encoded in biomedical ontologies and open-source databases into a knowledge-driven framework. This new technique enables us to harmonize and standardize heterogeneous datasets in the defined modeling of the data integration system, which will be evaluated in the knowledge graph (KG). KGs are data structures that represent the knowledge and data as factual statements using a graph data model. Finally, the analytic data model will be applied on top of KG in order to develop a deeper understanding of the immune profiles among various patients and to evaluate factors playing a role in a holistic profile of patients with HBsAg level loss. Additionally, our objective is to utilize this unified approach to stratify patients for new effective treatments. This study is developed in the context of the project “Transforming big data into knowledge: for deep immune profiling in vaccination, infectious diseases, and transplantation (ImProVIT)”, which is a multidisciplinary team composed of computer scientists, infection biologists, and immunologists.

Keywords: chronic hepatitis B infection, immune response, knowledge graphs, ontology

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7263 Multimodal Biometric Cryptography Based Authentication in Cloud Environment to Enhance Information Security

Authors: D. Pugazhenthi, B. Sree Vidya

Abstract:

Cloud computing is one of the emerging technologies that enables end users to use the services of cloud on ‘pay per usage’ strategy. This technology grows in a fast pace and so is its security threat. One among the various services provided by cloud is storage. In this service, security plays a vital factor for both authenticating legitimate users and protection of information. This paper brings in efficient ways of authenticating users as well as securing information on the cloud. Initial phase proposed in this paper deals with an authentication technique using multi-factor and multi-dimensional authentication system with multi-level security. Unique identification and slow intrusive formulates an advanced reliability on user-behaviour based biometrics than conventional means of password authentication. By biometric systems, the accounts are accessed only by a legitimate user and not by a nonentity. The biometric templates employed here do not include single trait but multiple, viz., iris and finger prints. The coordinating stage of the authentication system functions on Ensemble Support Vector Machine (SVM) and optimization by assembling weights of base SVMs for SVM ensemble after individual SVM of ensemble is trained by the Artificial Fish Swarm Algorithm (AFSA). Thus it helps in generating a user-specific secure cryptographic key of the multimodal biometric template by fusion process. Data security problem is averted and enhanced security architecture is proposed using encryption and decryption system with double key cryptography based on Fuzzy Neural Network (FNN) for data storing and retrieval in cloud computing . The proposing scheme aims to protect the records from hackers by arresting the breaking of cipher text to original text. This improves the authentication performance that the proposed double cryptographic key scheme is capable of providing better user authentication and better security which distinguish between the genuine and fake users. Thus, there are three important modules in this proposed work such as 1) Feature extraction, 2) Multimodal biometric template generation and 3) Cryptographic key generation. The extraction of the feature and texture properties from the respective fingerprint and iris images has been done initially. Finally, with the help of fuzzy neural network and symmetric cryptography algorithm, the technique of double key encryption technique has been developed. As the proposed approach is based on neural networks, it has the advantage of not being decrypted by the hacker even though the data were hacked already. The results prove that authentication process is optimal and stored information is secured.

Keywords: artificial fish swarm algorithm (AFSA), biometric authentication, decryption, encryption, fingerprint, fusion, fuzzy neural network (FNN), iris, multi-modal, support vector machine classification

Procedia PDF Downloads 266
7262 Carbon-Based Electrodes for Parabens Detection

Authors: Aniela Pop, Ianina Birsan, Corina Orha, Rodica Pode, Florica Manea

Abstract:

Carbon nanofiber-epoxy composite electrode has been investigated through voltammetric and amperometric techniques in order to detect parabens from aqueous solutions. The occurrence into environment as emerging pollutants of these preservative compounds has been extensively studied in the last decades, and consequently, a rapid and reliable method for their quantitative quantification is required. In this study, methylparaben (MP) and propylparaben (PP) were chosen as representatives for paraben class. The individual electrochemical detection of each paraben has been successfully performed. Their electrochemical oxidation occurred at the same potential value. Their simultaneous quantification should be assessed electrochemically only as general index of paraben class as a cumulative signal corresponding to both MP and PP from solution. The influence of pH on the electrochemical signal was studied. pH ranged between 1.3 and 9.0 allowed shifting the detection potential value to smaller value, which is very desired for the electroanalysis. Also, the signal is better-defined and higher sensitivity is achieved. Differential-pulsed voltammetry and square-wave voltammetry were exploited under the optimum pH conditions to improve the electroanalytical performance for the paraben detection. Also, the operation conditions were selected, i.e., the step potential, modulation amplitude and the frequency. Chronomaprometry application as the easiest electrochemical detection method led to worse sensitivity, probably due to a possible fouling effect of the electrode surface. The best electroanalytical performance was achieved by pulsed voltammetric technique but the selection of the electrochemical technique is related to the concrete practical application. A good reproducibility of the voltammetric-based method using carbon nanofiber-epoxy composite electrode was determined and no interference effect was found for the cation and anion species that are common in the water matrix. Besides these characteristics, the long life-time of the electrode give to carbon nanofiber-epoxy composite electrode a great potential for practical applications.

Keywords: carbon nanofiber-epoxy composite electrode, electroanalysis, methylparaben, propylparaben

Procedia PDF Downloads 227
7261 Development and Validation of a Carbon Dioxide TDLAS Sensor for Studies on Fermented Dairy Products

Authors: Lorenzo Cocola, Massimo Fedel, Dragiša Savić, Bojana Danilović, Luca Poletto

Abstract:

An instrument for the detection and evaluation of gaseous carbon dioxide in the headspace of closed containers has been developed in the context of Packsensor Italian-Serbian joint project. The device is based on Tunable Diode Laser Absorption Spectroscopy (TDLAS) with a Wavelength Modulation Spectroscopy (WMS) technique in order to accomplish a non-invasive measurement inside closed containers of fermented dairy products (yogurts and fermented cheese in cups and bottles). The purpose of this instrument is the continuous monitoring of carbon dioxide concentration during incubation and storage of products over a time span of the whole shelf life of the product, in the presence of different microorganisms. The instrument’s optical front end has been designed to be integrated in a thermally stabilized incubator. An embedded computer provides processing of spectral artifacts and storage of an arbitrary set of calibration data allowing a properly calibrated measurement on many samples (cups and bottles) of different shapes and sizes commonly found in the retail distribution. A calibration protocol has been developed in order to be able to calibrate the instrument on the field also on containers which are notoriously difficult to seal properly. This calibration protocol is described and evaluated against reference measurements obtained through an industry standard (sampling) carbon dioxide metering technique. Some sets of validation test measurements on different containers are reported. Two test recordings of carbon dioxide concentration evolution are shown as an example of instrument operation. The first demonstrates the ability to monitor a rapid yeast growth in a contaminated sample through the increase of headspace carbon dioxide. Another experiment shows the dissolution transient with a non-saturated liquid medium in presence of a carbon dioxide rich headspace atmosphere.

Keywords: TDLAS, carbon dioxide, cups, headspace, measurement

Procedia PDF Downloads 327
7260 Framework for the Modeling of the Supply Chain Collaborative Planning Process

Authors: D. Pérez, M. M. E. Alemany

Abstract:

In this work a Framework to model the Supply Chain (SC) Collaborative Planning (CP) Process is proposed, and particularly its Decisional view. The main Framework contributions with regards to previous related works are the following, 1) the consideration of not only the Decision view, the most important one due to the Process type, but other additional three views which are the Physical, Organisation and Information ones, closely related and complementing the Decision View, 2) the joint consideration of two interdependence types, the Temporal (among Decision Centres belonging to different Decision Levels) and Spatial (among Decision Centres belonging to the same Decision Level) to support the distributed Decision-Making process in SC where several decision Centres interact among them in a collaborative manner.

Keywords: collaborative planning, decision view, distributed decision-making, framework

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7259 Analysis of Composite Health Risk Indicators Built at a Regional Scale and Fine Resolution to Detect Hotspot Areas

Authors: Julien Caudeville, Muriel Ismert

Abstract:

Analyzing the relationship between environment and health has become a major preoccupation for public health as evidenced by the emergence of the French national plans for health and environment. These plans have identified the following two priorities: (1) to identify and manage geographic areas, where hotspot exposures are suspected to generate a potential hazard to human health; (2) to reduce exposure inequalities. At a regional scale and fine resolution of exposure outcome prerequisite, environmental monitoring networks are not sufficient to characterize the multidimensionality of the exposure concept. In an attempt to increase representativeness of spatial exposure assessment approaches, risk composite indicators could be built using additional available databases and theoretical framework approaches to combine factor risks. To achieve those objectives, combining data process and transfer modeling with a spatial approach is a fundamental prerequisite that implies the need to first overcome different scientific limitations: to define interest variables and indicators that could be built to associate and describe the global source-effect chain; to link and process data from different sources and different spatial supports; to develop adapted methods in order to improve spatial data representativeness and resolution. A GIS-based modeling platform for quantifying human exposure to chemical substances (PLAINE: environmental inequalities analysis platform) was used to build health risk indicators within the Lorraine region (France). Those indicators combined chemical substances (in soil, air and water) and noise risk factors. Tools have been developed using modeling, spatial analysis and geostatistic methods to build and discretize interest variables from different supports and resolutions on a 1 km2 regular grid within the Lorraine region. By example, surface soil concentrations have been estimated by developing a Kriging method able to integrate surface and point spatial supports. Then, an exposure model developed by INERIS was used to assess the transfer from soil to individual exposure through ingestion pathways. We used distance from polluted soil site to build a proxy for contaminated site. Air indicator combined modeled concentrations and estimated emissions to take in account 30 polluants in the analysis. For water, drinking water concentrations were compared to drinking water standards to build a score spatialized using a distribution unit serve map. The Lden (day-evening-night) indicator was used to map noise around road infrastructures. Aggregation of the different factor risks was made using different methodologies to discuss weighting and aggregation procedures impact on the effectiveness of risk maps to take decisions for safeguarding citizen health. Results permit to identify pollutant sources, determinants of exposure, and potential hotspots areas. A diagnostic tool was developed for stakeholders to visualize and analyze the composite indicators in an operational and accurate manner. The designed support system will be used in many applications and contexts: (1) mapping environmental disparities throughout the Lorraine region; (2) identifying vulnerable population and determinants of exposure to set priorities and target for pollution prevention, regulation and remediation; (3) providing exposure database to quantify relationships between environmental indicators and cancer mortality data provided by French Regional Health Observatories.

Keywords: health risk, environment, composite indicator, hotspot areas

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7258 Investigating the Effect of Ceramic Thermal Barrier Coating on Diesel Engine with Lemon Oil Biofuel

Authors: V. Karthickeyan

Abstract:

The demand for energy is anticipated to increase, due to growing urbanization, industrialization, upgraded living standards and cumulatively increasing human population. The general public is becoming gradually aware of the diminishing fossil fuel resources along with the environmental issues, and it has become clear that biofuel is intended to make significant support to the forthcoming energy needs of the native and industrial sectors. Nowadays, the investigation on biofuels obtained from peels of fruits and vegetables have gained the consideration as an environment-friendly alternative to diesel. In the present work, biofuel was produced from non-edible Lemon Oil (LO) using steam distillation process. LO is characterized by its beneficial aspects like low kinematic viscosity and enhanced calorific value which provides better fuel atomization and evaporation. Furthermore, the heating values of the biofuels are approximately equal to diesel. A single cylinder, four-stroke diesel engine was used for this experimentation. An engine modification technique namely Thermal Barrier Coating (TBC) was attempted. Combustion chamber components were thermally coated with ceramic material namely partially stabilized zirconia (PSZ). The benefit of thermal barrier coating is to diminish the heat loss from engine and transform the collected heat into piston work. Performance characteristics like Brake Thermal Efficiency (BTE) and Brake Specific Fuel Consumption (BSFC) were analyzed. Combustion characteristics like in-cylinder pressure and heat release rate were analyzed. In addition, the following engine emissions namely nitrogen oxide (NO), carbon monoxide (CO), hydrocarbon (HC), and smoke were measured. The acquired performance combustion and emission characteristics of uncoated engine were compared with PSZ coated engine. From the results, it was perceived that the LO biofuel may be considered as the prominent alternative in the near prospect with thermal barrier coating technique to enrich the performance, combustion and emission characteristics of diesel engine.

Keywords: ceramic material, thermal barrier coating, biofuel and diesel engine

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7257 Spatiotemporal Variability in Rainfall Trends over Sinai Peninsula Using Nonparametric Methods and Discrete Wavelet Transforms

Authors: Mosaad Khadr

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Knowledge of the temporal and spatial variability of rainfall trends has been of great concern for efficient water resource planning, management. In this study annual, seasonal and monthly rainfall trends over the Sinai Peninsula were analyzed by using absolute homogeneity tests, nonparametric Mann–Kendall (MK) test and Sen’s slope estimator methods. The homogeneity of rainfall time-series was examined using four absolute homogeneity tests namely, the Pettitt test, standard normal homogeneity test, Buishand range test, and von Neumann ratio test. Further, the sequential change in the trend of annual and seasonal rainfalls is conducted using sequential MK (SQMK) method. Then the trend analysis based on discrete wavelet transform technique (DWT) in conjunction with SQMK method is performed. The spatial patterns of the detected rainfall trends were investigated using a geostatistical and deterministic spatial interpolation technique. The results achieved from the Mann–Kendall test to the data series (using the 5% significance level) highlighted that rainfall was generally decreasing in January, February, March, November, December, wet season, and annual rainfall. A significant decreasing trend in the winter and annual rainfall with significant levels were inferred based on the Mann-Kendall rank statistics and linear trend. Further, the discrete wavelet transform (DWT) analysis reveal that in general, intra- and inter-annual events (up to 4 years) are more influential in affecting the observed trends. The nature of the trend captured by both methods is similar for all of the cases. On the basis of spatial trend analysis, significant rainfall decreases were also noted in the investigated stations. Overall, significant downward trends in winter and annual rainfall over the Sinai Peninsula was observed during the study period.

Keywords: trend analysis, rainfall, Mann–Kendall test, discrete wavelet transform, Sinai Peninsula

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7256 Partial Differential Equation-Based Modeling of Brain Response to Stimuli

Authors: Razieh Khalafi

Abstract:

The brain is the information processing centre of the human body. Stimuli in the form of information are transferred to the brain and then brain makes the decision on how to respond to them. In this research, we propose a new partial differential equation which analyses the EEG signals and make a relationship between the incoming stimuli and the brain response to them. In order to test the proposed model, a set of external stimuli applied to the model and the model’s outputs were checked versus the real EEG data. The results show that this model can model the EEG signal well. The proposed model is useful not only for modelling of EEG signal in case external stimuli but it can be used for modelling of brain response in case of internal stimuli.

Keywords: brain, stimuli, partial differential equation, response, EEG signal

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7255 Solution Thermodynamics, Photophysical and Computational Studies of TACH2OX, a C-3 Symmetric 8-Hydroxyquinoline: Abiotic Siderophore Analogue of Enterobactin

Authors: B. K. Kanungo, Monika Thakur, Minati Baral

Abstract:

8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

Procedia PDF Downloads 154