Search results for: Monte Carlo steps
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1994

Search results for: Monte Carlo steps

1634 Energy Storage Modelling for Power System Reliability and Environmental Compliance

Authors: Rajesh Karki, Safal Bhattarai, Saket Adhikari

Abstract:

Reliable and economic operation of power systems are becoming extremely challenging with large scale integration of renewable energy sources due to the intermittency and uncertainty associated with renewable power generation. It is, therefore, important to make a quantitative risk assessment and explore the potential resources to mitigate such risks. Probabilistic models for different energy storage systems (ESS), such as the flywheel energy storage system (FESS) and the compressed air energy storage (CAES) incorporating specific charge/discharge performance and failure characteristics suitable for probabilistic risk assessment in power system operation and planning are presented in this paper. The proposed methodology used in FESS modelling offers flexibility to accommodate different configurations of plant topology. It is perceived that CAES has a high potential for grid-scale application, and a hybrid approach is proposed, which embeds a Monte-Carlo simulation (MCS) method in an analytical technique to develop a suitable reliability model of the CAES. The proposed ESS models are applied to a test system to investigate the economic and reliability benefits of the energy storage technologies in system operation and planning, as well as to assess their contributions in facilitating wind integration during different operating scenarios. A comparative study considering various storage system topologies are also presented. The impacts of failure rates of the critical components of ESS on the expected state of charge (SOC) and the performance of the different types of ESS during operation are illustrated with selected studies on the test system. The paper also applies the proposed models on the test system to investigate the economic and reliability benefits of the different ESS technologies and to evaluate their contributions in facilitating wind integration during different operating scenarios and system configurations. The conclusions drawn from the study results provide valuable information to help policymakers, system planners, and operators in arriving at effective and efficient policies, investment decisions, and operating strategies for planning and operation of power systems with large penetrations of renewable energy sources.

Keywords: flywheel energy storage, compressed air energy storage, power system reliability, renewable energy, system planning, system operation

Procedia PDF Downloads 104
1633 Evaluating the Feasibility of Chemical Dermal Exposure Assessment Model

Authors: P. S. Hsi, Y. F. Wang, Y. F. Ho, P. C. Hung

Abstract:

The aim of the present study was to explore the dermal exposure assessment model of chemicals that have been developed abroad and to evaluate the feasibility of chemical dermal exposure assessment model for manufacturing industry in Taiwan. We conducted and analyzed six semi-quantitative risk management tools, including UK - Control of substances hazardous to health ( COSHH ) Europe – Risk assessment of occupational dermal exposure ( RISKOFDERM ), Netherlands - Dose related effect assessment model ( DREAM ), Netherlands – Stoffenmanager ( STOFFEN ), Nicaragua-Dermal exposure ranking method ( DERM ) and USA / Canada - Public Health Engineering Department ( PHED ). Five types of manufacturing industry were selected to evaluate. The Monte Carlo simulation was used to analyze the sensitivity of each factor, and the correlation between the assessment results of each semi-quantitative model and the exposure factors used in the model was analyzed to understand the important evaluation indicators of the dermal exposure assessment model. To assess the effectiveness of the semi-quantitative assessment models, this study also conduct quantitative dermal exposure results using prediction model and verify the correlation via Pearson's test. Results show that COSHH was unable to determine the strength of its decision factor because the results evaluated at all industries belong to the same risk level. In the DERM model, it can be found that the transmission process, the exposed area, and the clothing protection factor are all positively correlated. In the STOFFEN model, the fugitive, operation, near-field concentrations, the far-field concentration, and the operating time and frequency have a positive correlation. There is a positive correlation between skin exposure, work relative time, and working environment in the DREAM model. In the RISKOFDERM model, the actual exposure situation and exposure time have a positive correlation. We also found high correlation with the DERM and RISKOFDERM models, with coefficient coefficients of 0.92 and 0.93 (p<0.05), respectively. The STOFFEN and DREAM models have poor correlation, the coefficients are 0.24 and 0.29 (p>0.05), respectively. According to the results, both the DERM and RISKOFDERM models are suitable for performance in these selected manufacturing industries. However, considering the small sample size evaluated in this study, more categories of industries should be evaluated to reduce its uncertainty and enhance its applicability in the future.

Keywords: dermal exposure, risk management, quantitative estimation, feasibility evaluation

Procedia PDF Downloads 145
1632 6-Degree-Of-Freedom Spacecraft Motion Planning via Model Predictive Control and Dual Quaternions

Authors: Omer Burak Iskender, Keck Voon Ling, Vincent Dubanchet, Luca Simonini

Abstract:

This paper presents Guidance and Control (G&C) strategy to approach and synchronize with potentially rotating targets. The proposed strategy generates and tracks a safe trajectory for space servicing missions, including tasks like approaching, inspecting, and capturing. The main objective of this paper is to validate the G&C laws using a Hardware-In-the-Loop (HIL) setup with realistic rendezvous and docking equipment. Throughout this work, the assumption of full relative state feedback is relaxed by onboard sensors that bring realistic errors and delays and, while the proposed closed loop approach demonstrates the robustness to the above mentioned challenge. Moreover, G&C blocks are unified via the Model Predictive Control (MPC) paradigm, and the coupling between translational motion and rotational motion is addressed via dual quaternion based kinematic description. In this work, G&C is formulated as a convex optimization problem where constraints such as thruster limits and the output constraints are explicitly handled. Furthermore, the Monte-Carlo method is used to evaluate the robustness of the proposed method to the initial condition errors, the uncertainty of the target's motion and attitude, and actuator errors. A capture scenario is tested with the robotic test bench that has onboard sensors which estimate the position and orientation of a drifting satellite through camera imagery. Finally, the approach is compared with currently used robust H-infinity controllers and guidance profile provided by the industrial partner. The HIL experiments demonstrate that the proposed strategy is a potential candidate for future space servicing missions because 1) the algorithm is real-time implementable as convex programming offers deterministic convergence properties and guarantee finite time solution, 2) critical physical and output constraints are respected, 3) robustness to sensor errors and uncertainties in the system is proven, 4) couples translational motion with rotational motion.

Keywords: dual quaternion, model predictive control, real-time experimental test, rendezvous and docking, spacecraft autonomy, space servicing

Procedia PDF Downloads 123
1631 Flash Flood in Gabes City (Tunisia): Hazard Mapping and Vulnerability Assessment

Authors: Habib Abida, Noura Dahri

Abstract:

Flash floods are among the most serious natural hazards that have disastrous environmental and human impacts. They are associated with exceptional rain events, characterized by short durations, very high intensities, rapid flows and small spatial extent. Flash floods happen very suddenly and are difficult to forecast. They generally cause damage to agricultural crops and property, infrastructures, and may even result in the loss of human lives. The city of Gabes (South-eastern Tunisia) has been exposed to numerous damaging floods because of its mild topography, clay soil, high urbanization rate and erratic rainfall distribution. The risks associated with this situation are expected to increase further in the future because of climate change, deemed responsible for the increase of the frequency and the severity of this natural hazard. Recently, exceptional events hit Gabes City causing death and major property losses. A major flooding event hit the region on June 2nd, 2014, causing human deaths and major material losses. It resulted in the stagnation of storm water in the numerous low zones of the study area, endangering thereby human health and causing disastrous environmental impacts. The characterization of flood risk in Gabes Watershed (South-eastern Tunisia) is considered an important step for flood management. Analytical Hierarchy Process (AHP) method coupled with Monte Carlo simulation and geographic information system were applied to delineate and characterize flood areas. A spatial database was developed based on geological map, digital elevation model, land use, and rainfall data in order to evaluate the different factors susceptible to affect flood analysis. Results obtained were validated by remote sensing data for the zones that showed very high flood hazard during the extreme rainfall event of June 2014 that hit the study basin. Moreover, a survey was conducted from different areas of the city in order to understand and explore the different causes of this disaster, its extent and its consequences.

Keywords: analytical hierarchy process, flash floods, Gabes, remote sensing, Tunisia

Procedia PDF Downloads 86
1630 Move Analysis of Death Row Statements: An Explanatory Study Applied to Death Row Statements in Texas Department of Criminal Justice Website

Authors: Giya Erina

Abstract:

Linguists have analyzed the rhetorical structure of various forensic genres, but only a few have investigated the complete structure of death row statements. Unlike other forensic text types, such as suicide or ransom notes, the focus of death row statement analysis is not the authenticity or falsity of the text, but its intended meaning and its communicative purpose. As it constitutes their last statement before their execution, there are probably many things that inmates would like to express. This study mainly examines the rhetorical moves of 200 death row statements from the Texas Department of Criminal Justice website using rhetorical move analysis. The rhetorical moves identified in the statements will be classified based on their communicative purpose, and they will be grouped into moves and steps. A move structure will finally be suggested from the most common or characteristic moves and steps, as well as some sub-moves. However, because of some statements’ atypicality, some moves may appear in different parts of the texts or not at all.

Keywords: Death row statements, forensic linguistics, genre analysis, move analysis

Procedia PDF Downloads 279
1629 The Contribution of the Lomé Charter to Combating Drugs Trafficking at Sea: Nigerian and South African Legal Perspectives

Authors: Obinna Emmanuel Nkomadu

Abstract:

The sea attracts many criminal activities including drug trafficking. The illicit traffic in narcotic drugs and psychotropic substances by sea poses a serious threat to maritime security globally. The seizure of drugs, particularly, on the African continent is on the raise. In terms of Southern Africa, South Africa is a major transit point for Latin American drugs and South Africa is the largest market for illicit drugs entering the Southern African region. Nigeria and South Africa have taken a number of steps to address this scourge, but, despite those steps, drugs trafficking at sea continues. For that reason and to combat a number of other threats to maritime security around the continent, a substantial number of AU members in 2016 adopted the African Charter on Maritime Security and Safety and Development in Africa (“the Charter”). However, the Charter is yet to come into force due to the number of States required to accede or ratify the Charter. This paper set out the pre-existing international instruments on drugs, to ascertain the domestic laws of Nigeria and South Africa relating to drugs with the relevant provisions of the Lomé Charter in order to establish whether any legal steps are required to ensure that Nigeria and South Africa comply with its obligations under the Charter. Indeed, should Nigeria and South Africa decide to ratify it and should it come into force, both States must cooperate with other relevant States in establishing policies, as well as a regional and continental institutions, and ensure the implementation of such policies. The paper urged the States to urgently ratify the Charter as it is a step in the right direction in the prevention and repression of drugs trafficking on the African maritime domain.

Keywords: cooperation against drugs trafficking at sea, Lomé Charter, maritime security, Nigerian and South Africa legislation on drugs

Procedia PDF Downloads 71
1628 An Approach for the Capture of Carbon Dioxide via Polymerized Ionic Liquids

Authors: Ghassan Mohammad Alalawi, Abobakr Khidir Ziyada, Abdulmajeed Khan

Abstract:

A potential alternative or next-generation CO₂-selective separation medium that has lately been suggested is ionic liquids (ILs). It is more facile to "tune" the solubility and selectivity of CO₂ in ILs compared to organic solvents via modification of the cation and/or anion structures. Compared to ionic liquids at ambient temperature, polymerized ionic liquids exhibited increased CO₂ sorption capacities and accelerated sorption/desorption rates. This research aims to investigate the correlation between the CO₂ sorption rate and capacity of poly ionic liquids (pILs) and the chemical structure of these substances. The dependency of sorption on the ion conductivity of the pILs' cations and anions is one of the theories we offered to explain the attraction between CO₂ and pILs. This assumption was supported by the Monte Carlo molecular dynamics simulations results, which demonstrated that CO₂ molecules are localized around both cations and anions and that their sorption depends on the cations' and anions' ion conductivities. Polymerized ionic liquids are synthesized to investigate the impact of substituent alkyl chain length, cation, and anion on CO₂ sorption rate and capacity. Three stages are involved in synthesizing the pILs under study: first, trialkyl amine and vinyl benzyl chloride are directly quaternized to obtain the required cation. Next, anion exchange is performed, and finally, the obtained IL is polymerized to form the desired product (pILs). The synthesized pILs' structures were confirmed using elemental analysis and NMR. The synthesized pILs are characterized by examining their structure topology, chloride content, density, and thermal stability using SEM, ion chromatography (using a Metrohm Model 761 Compact IC apparatus), ultrapycnometer, and TGA. As determined by the CO₂ sorption results using a magnetic suspension balance (MSB) apparatus, the sorption capacity of pILs is dependent on the cation and anion ion conductivities. The anion's size also influences the CO₂ sorption rate and capacity. It was discovered that adding water to pILs caused a dramatic, systematic enlargement of pILs resulting in a significant increase in their capacity to absorb CO₂ under identical conditions, contingent on the type of gas, gas flow, applied gas pressure, and water content of the pILs. Along with its capacity to increase surface area through expansion, water also possesses highly high ion conductivity for cations and anions, enhancing its ability to absorb CO₂.

Keywords: polymerized ionic liquids, carbon dioxide, swelling, characterization

Procedia PDF Downloads 40
1627 Quick Reference: Cyber Attacks Awareness and Prevention Method for Home Users

Authors: Haydar Teymourlouei

Abstract:

It is important to take security measures to protect your computer information, reduce identify theft, and prevent from malicious cyber-attacks. With cyber-attacks on the continuous rise, people need to understand and learn ways to prevent from these attacks. Cyber-attack is an important factor to be considered if one is to be able to protect oneself from malicious attacks. Without proper security measures, most computer technology would hinder home users more than such technologies would help. Knowledge of how cyber-attacks operate and protective steps that can be taken to reduce chances of its occurrence are key to increasing these security measures. The purpose of this paper is to inform home users on the importance of identifying and taking preventive steps to avoid cyberattacks. Throughout this paper, many aspects of cyber-attacks will be discuss: what a cyber-attack is, the affects of cyber-attack for home users, different types of cyber-attacks, methodology to prevent such attacks; home users can take to fortify security of their computer.

Keywords: cyber-attacks, home user, prevention, security, technology

Procedia PDF Downloads 369
1626 Molecular Dynamics Simulations on Richtmyer-Meshkov Instability of Li-H2 Interface at Ultra High-Speed Shock Loads

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

Abstract:

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

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

Procedia PDF Downloads 209
1625 The Usage of Bridge Estimator for Hegy Seasonal Unit Root Tests

Authors: Huseyin Guler, Cigdem Kosar

Abstract:

The aim of this study is to propose Bridge estimator for seasonal unit root tests. Seasonality is an important factor for many economic time series. Some variables may contain seasonal patterns and forecasts that ignore important seasonal patterns have a high variance. Therefore, it is very important to eliminate seasonality for seasonal macroeconomic data. There are some methods to eliminate the impacts of seasonality in time series. One of them is filtering the data. However, this method leads to undesired consequences in unit root tests, especially if the data is generated by a stochastic seasonal process. Another method to eliminate seasonality is using seasonal dummy variables. Some seasonal patterns may result from stationary seasonal processes, which are modelled using seasonal dummies but if there is a varying and changing seasonal pattern over time, so the seasonal process is non-stationary, deterministic seasonal dummies are inadequate to capture the seasonal process. It is not suitable to use seasonal dummies for modeling such seasonally nonstationary series. Instead of that, it is necessary to take seasonal difference if there are seasonal unit roots in the series. Different alternative methods are proposed in the literature to test seasonal unit roots, such as Dickey, Hazsa, Fuller (DHF) and Hylleberg, Engle, Granger, Yoo (HEGY) tests. HEGY test can be also used to test the seasonal unit root in different frequencies (monthly, quarterly, and semiannual). Another issue in unit root tests is the lag selection. Lagged dependent variables are added to the model in seasonal unit root tests as in the unit root tests to overcome the autocorrelation problem. In this case, it is necessary to choose the lag length and determine any deterministic components (i.e., a constant and trend) first, and then use the proper model to test for seasonal unit roots. However, this two-step procedure might lead size distortions and lack of power in seasonal unit root tests. Recent studies show that Bridge estimators are good in selecting optimal lag length while differentiating nonstationary versus stationary models for nonseasonal data. The advantage of this estimator is the elimination of the two-step nature of conventional unit root tests and this leads a gain in size and power. In this paper, the Bridge estimator is proposed to test seasonal unit roots in a HEGY model. A Monte-Carlo experiment is done to determine the efficiency of this approach and compare the size and power of this method with HEGY test. Since Bridge estimator performs well in model selection, our approach may lead to some gain in terms of size and power over HEGY test.

Keywords: bridge estimators, HEGY test, model selection, seasonal unit root

Procedia PDF Downloads 309
1624 Integration of Quality Function Deployment and Modular Function Deployment in Product Development

Authors: Naga Velamakuri, Jyothi K. Reddy

Abstract:

Quality must be designed into a product and not inspected has become the main motto of all the companies globally. Due to the rapidly increasing technology in the past few decades, the nature of demands from the consumers has become more sophisticated. To sustain this global revolution of innovation in production systems, companies have to take steps to accommodate this technology growth. In this process of understanding the customers' expectations, all the firms globally take steps to deliver a perfect output. Most of these techniques also concentrate on the consistent development and optimization of the product to exceed the expectations. Quality Function Deployment(QFD) and Modular Function Deployment(MFD) are such techniques which rely on the voice of the customer and help deliver the needs. In this paper, Quality Function Deployment and Modular Function Deployment techniques which help in converting the quantitative descriptions to qualitative outcomes are discussed. The area of interest would be to understand the scope of each of the techniques and the application range in product development when these are applied together to any problem. The research question would be mainly aimed at comprehending the limitations using modularity in product development.

Keywords: quality function deployment, modular function deployment, house of quality, methodology

Procedia PDF Downloads 303
1623 Engineering Topology of Ecological Model for Orientation Impact of Sustainability Urban Environments: The Spatial-Economic Modeling

Authors: Moustafa Osman Mohammed

Abstract:

The modeling of a spatial-economic database is crucial in recitation economic network structure to social development. Sustainability within the spatial-economic model gives attention to green businesses to comply with Earth’s Systems. The natural exchange patterns of ecosystems have consistent and periodic cycles to preserve energy and materials flow in systems ecology. When network topology influences formal and informal communication to function in systems ecology, ecosystems are postulated to valence the basic level of spatial sustainable outcome (i.e., project compatibility success). These referred instrumentalities impact various aspects of the second level of spatial sustainable outcomes (i.e., participant social security satisfaction). The sustainability outcomes are modeling composite structure based on a network analysis model to calculate the prosperity of panel databases for efficiency value, from 2005 to 2025. The database is modeling spatial structure to represent state-of-the-art value-orientation impact and corresponding complexity of sustainability issues (e.g., build a consistent database necessary to approach spatial structure; construct the spatial-economic-ecological model; develop a set of sustainability indicators associated with the model; allow quantification of social, economic and environmental impact; use the value-orientation as a set of important sustainability policy measures), and demonstrate spatial structure reliability. The structure of spatial-ecological model is established for management schemes from the perspective pollutants of multiple sources through the input–output criteria. These criteria evaluate the spillover effect to conduct Monte Carlo simulations and sensitivity analysis in a unique spatial structure. The balance within “equilibrium patterns,” such as collective biosphere features, has a composite index of many distributed feedback flows. The following have a dynamic structure related to physical and chemical properties for gradual prolong to incremental patterns. While these spatial structures argue from ecological modeling of resource savings, static loads are not decisive from an artistic/architectural perspective. The model attempts to unify analytic and analogical spatial structure for the development of urban environments in a relational database setting, using optimization software to integrate spatial structure where the process is based on the engineering topology of systems ecology.

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

Procedia PDF Downloads 37
1622 Modeling Spatio-Temporal Variation in Rainfall Using a Hierarchical Bayesian Regression Model

Authors: Sabyasachi Mukhopadhyay, Joseph Ogutu, Gundula Bartzke, Hans-Peter Piepho

Abstract:

Rainfall is a critical component of climate governing vegetation growth and production, forage availability and quality for herbivores. However, reliable rainfall measurements are not always available, making it necessary to predict rainfall values for particular locations through time. Predicting rainfall in space and time can be a complex and challenging task, especially where the rain gauge network is sparse and measurements are not recorded consistently for all rain gauges, leading to many missing values. Here, we develop a flexible Bayesian model for predicting rainfall in space and time and apply it to Narok County, situated in southwestern Kenya, using data collected at 23 rain gauges from 1965 to 2015. Narok County encompasses the Maasai Mara ecosystem, the northern-most section of the Mara-Serengeti ecosystem, famous for its diverse and abundant large mammal populations and spectacular migration of enormous herds of wildebeest, zebra and Thomson's gazelle. The model incorporates geographical and meteorological predictor variables, including elevation, distance to Lake Victoria and minimum temperature. We assess the efficiency of the model by comparing it empirically with the established Gaussian process, Kriging, simple linear and Bayesian linear models. We use the model to predict total monthly rainfall and its standard error for all 5 * 5 km grid cells in Narok County. Using the Monte Carlo integration method, we estimate seasonal and annual rainfall and their standard errors for 29 sub-regions in Narok. Finally, we use the predicted rainfall to predict large herbivore biomass in the Maasai Mara ecosystem on a 5 * 5 km grid for both the wet and dry seasons. We show that herbivore biomass increases with rainfall in both seasons. The model can handle data from a sparse network of observations with many missing values and performs at least as well as or better than four established and widely used models, on the Narok data set. The model produces rainfall predictions consistent with expectation and in good agreement with the blended station and satellite rainfall values. The predictions are precise enough for most practical purposes. The model is very general and applicable to other variables besides rainfall.

Keywords: non-stationary covariance function, gaussian process, ungulate biomass, MCMC, maasai mara ecosystem

Procedia PDF Downloads 269
1621 Audit Management of Constipation According to National Institute for Health and Care Excellence Guideline

Authors: Areej Makeineldein Mustafa

Abstract:

The study evaluates the management processes and healthcare provider compliance with the National Institute for Health and Care Excellence recommendations for constipation management. We aimed to evaluate the adherence to National Institute for Health and Care Excellence guidelines in the management of constipation during the period from February to June 2023. We collected data from a random sample ( 51 patients) over 4 months with inclusion criteria for patients above 60 who were just admitted to the care of the elderly department during this period. Patient age, sex, medical records for constipation, acute or chronic constipation, or opioid-induced constipation, and treatment options were used to identify constipation and the type of treatment given. Our findings indicate that there is a gap between practice and National Institute for Health and Care Excellence guideline steps; only 3 patient was given medications according to National Institute for Health and Care Excellence guidelines in order of combination or steps of escalation. Addressing these gaps could potentially lead to enhanced patient outcomes and an overall improvement in the quality of care provided to individuals suffering from constipation.

Keywords: constipation, elderly, management, patient

Procedia PDF Downloads 61
1620 A Look at the Quantum Theory of Atoms in Molecules from the Discrete Morse Theory

Authors: Dairo Jose Hernandez Paez

Abstract:

The quantum theory of atoms in molecules (QTAIM) allows us to obtain topological information on electronic density in quantum mechanical systems. The QTAIM starts by considering the electron density as a continuous mathematical object. On the other hand, the discretization of electron density is also a mathematical object, which, from discrete mathematics, would allow a new approach to its topological study. From this point of view, it is necessary to develop a series of steps that provide the theoretical support that guarantees its application. Some of the steps that we consider most important are mentioned below: (1) obtain good representations of the electron density through computational calculations, (2) design a methodology for the discretization of electron density, and construct the simplicial complex. (3) Make an analysis of the discrete vector field associating the simplicial complex. (4) Finally, in this research, we propose to use the discrete Morse theory as a mathematical tool to carry out studies of electron density topology.

Keywords: discrete mathematics, Discrete Morse theory, electronic density, computational calculations

Procedia PDF Downloads 80
1619 Spectrogram Pre-Processing to Improve Isotopic Identification to Discriminate Gamma and Neutrons Sources

Authors: Mustafa Alhamdi

Abstract:

Industrial application to classify gamma rays and neutron events is investigated in this study using deep machine learning. The identification using a convolutional neural network and recursive neural network showed a significant improvement in predication accuracy in a variety of applications. The ability to identify the isotope type and activity from spectral information depends on feature extraction methods, followed by classification. The features extracted from the spectrum profiles try to find patterns and relationships to present the actual spectrum energy in low dimensional space. Increasing the level of separation between classes in feature space improves the possibility to enhance classification accuracy. The nonlinear nature to extract features by neural network contains a variety of transformation and mathematical optimization, while principal component analysis depends on linear transformations to extract features and subsequently improve the classification accuracy. In this paper, the isotope spectrum information has been preprocessed by finding the frequencies components relative to time and using them as a training dataset. Fourier transform implementation to extract frequencies component has been optimized by a suitable windowing function. Training and validation samples of different isotope profiles interacted with CdTe crystal have been simulated using Geant4. The readout electronic noise has been simulated by optimizing the mean and variance of normal distribution. Ensemble learning by combing voting of many models managed to improve the classification accuracy of neural networks. The ability to discriminate gamma and neutron events in a single predication approach using deep machine learning has shown high accuracy using deep learning. The paper findings show the ability to improve the classification accuracy by applying the spectrogram preprocessing stage to the gamma and neutron spectrums of different isotopes. Tuning deep machine learning models by hyperparameter optimization of neural network models enhanced the separation in the latent space and provided the ability to extend the number of detected isotopes in the training database. Ensemble learning contributed significantly to improve the final prediction.

Keywords: machine learning, nuclear physics, Monte Carlo simulation, noise estimation, feature extraction, classification

Procedia PDF Downloads 130
1618 Comparing Xbar Charts: Conventional versus Reweighted Robust Estimation Methods for Univariate Data Sets

Authors: Ece Cigdem Mutlu, Burak Alakent

Abstract:

Maintaining the quality of manufactured products at a desired level depends on the stability of process dispersion and location parameters and detection of perturbations in these parameters as promptly as possible. Shewhart control chart is the most widely used technique in statistical process monitoring to monitor the quality of products and control process mean and variability. In the application of Xbar control charts, sample standard deviation and sample mean are known to be the most efficient conventional estimators in determining process dispersion and location parameters, respectively, based on the assumption of independent and normally distributed datasets. On the other hand, there is no guarantee that the real-world data would be normally distributed. In the cases of estimated process parameters from Phase I data clouded with outliers, efficiency of traditional estimators is significantly reduced, and performance of Xbar charts are undesirably low, e.g. occasional outliers in the rational subgroups in Phase I data set may considerably affect the sample mean and standard deviation, resulting a serious delay in detection of inferior products in Phase II. For more efficient application of control charts, it is required to use robust estimators against contaminations, which may exist in Phase I. In the current study, we present a simple approach to construct robust Xbar control charts using average distance to the median, Qn-estimator of scale, M-estimator of scale with logistic psi-function in the estimation of process dispersion parameter, and Harrell-Davis qth quantile estimator, Hodge-Lehmann estimator and M-estimator of location with Huber psi-function and logistic psi-function in the estimation of process location parameter. Phase I efficiency of proposed estimators and Phase II performance of Xbar charts constructed from these estimators are compared with the conventional mean and standard deviation statistics both under normality and against diffuse-localized and symmetric-asymmetric contaminations using 50,000 Monte Carlo simulations on MATLAB. Consequently, it is found that robust estimators yield parameter estimates with higher efficiency against all types of contaminations, and Xbar charts constructed using robust estimators have higher power in detecting disturbances, compared to conventional methods. Additionally, utilizing individuals charts to screen outlier subgroups and employing different combination of dispersion and location estimators on subgroups and individual observations are found to improve the performance of Xbar charts.

Keywords: average run length, M-estimators, quality control, robust estimators

Procedia PDF Downloads 171
1617 Rhythm-Reading Success Using Conversational Solfege

Authors: Kelly Jo Hollingsworth

Abstract:

Conversational Solfege, a research-based, 12-step music literacy instructional method using the sound-before-sight approach, was used to teach rhythm-reading to 128-second grade students at a public school in the southeastern United States. For each step, multiple scripted techniques are supplied to teach each skill. Unit one was the focus of this study, which is quarter note and barred eighth note rhythms. During regular weekly music instruction, students completed method steps one through five, which includes aural discrimination, decoding familiar and unfamiliar rhythm patterns, and improvising rhythmic phrases using quarter notes and barred eighth notes. Intact classes were randomly assigned to two treatment groups for teaching steps six through eight, which was the visual presentation and identification of quarter notes and barred eighth notes, visually presenting and decoding familiar patterns, and visually presenting and decoding unfamiliar patterns using said notation. For three weeks, students practiced steps six through eight during regular weekly music class. One group spent five-minutes of class time on steps six through eight technique work, while the other group spends ten-minutes of class time practicing the same techniques. A pretest and posttest were administered, and ANOVA results reveal both the five-minute (p < .001) and ten-minute group (p < .001) reached statistical significance suggesting Conversational Solfege is an efficient, effective approach to teach rhythm-reading to second grade students. After two weeks of no instruction, students were retested to measure retention. Using a repeated-measures ANOVA, both groups reached statistical significance (p < .001) on the second posttest, suggesting both the five-minute and ten-minute group retained rhythm-reading skill after two weeks of no instruction. Statistical significance was not reached between groups (p=.252), suggesting five-minutes is equally as effective as ten-minutes of rhythm-reading practice using Conversational Solfege techniques. Future research includes replicating the study with other grades and units in the text.

Keywords: conversational solfege, length of instructional time, rhythm-reading, rhythm instruction

Procedia PDF Downloads 142
1616 Tracing Sources of Sediment in an Arid River, Southern Iran

Authors: Hesam Gholami

Abstract:

Elevated suspended sediment loads in riverine systems resulting from accelerated erosion due to human activities are a serious threat to the sustainable management of watersheds and ecosystem services therein worldwide. Therefore, mitigation of deleterious sediment effects as a distributed or non-point pollution source in the catchments requires reliable provenance information. Sediment tracing or sediment fingerprinting, as a combined process consisting of sampling, laboratory measurements, different statistical tests, and the application of mixing or unmixing models, is a useful technique for discriminating the sources of sediments. From 1996 to the present, different aspects of this technique, such as grouping the sources (spatial and individual sources), discriminating the potential sources by different statistical techniques, and modification of mixing and unmixing models, have been introduced and modified by many researchers worldwide, and have been applied to identify the provenance of fine materials in agricultural, rural, mountainous, and coastal catchments, and in large catchments with numerous lakes and reservoirs. In the last two decades, efforts exploring the uncertainties associated with sediment fingerprinting results have attracted increasing attention. The frameworks used to quantify the uncertainty associated with fingerprinting estimates can be divided into three groups comprising Monte Carlo simulation, Bayesian approaches and generalized likelihood uncertainty estimation (GLUE). Given the above background, the primary goal of this study was to apply geochemical fingerprinting within the GLUE framework in the estimation of sub-basin spatial sediment source contributions in the arid Mehran River catchment in southern Iran, which drains into the Persian Gulf. The accuracy of GLUE predictions generated using four different sets of statistical tests for discriminating three sub-basin spatial sources was evaluated using 10 virtual sediments (VS) samples with known source contributions using the root mean square error (RMSE) and mean absolute error (MAE). Based on the results, the contributions modeled by GLUE for the western, central and eastern sub-basins are 1-42% (overall mean 20%), 0.5-30% (overall mean 12%) and 55-84% (overall mean 68%), respectively. According to the mean absolute fit (MAF; ≥ 95% for all target sediment samples) and goodness-of-fit (GOF; ≥ 99% for all samples), our suggested modeling approach is an accurate technique to quantify the source of sediments in the catchments. Overall, the estimated source proportions can help watershed engineers plan the targeting of conservation programs for soil and water resources.

Keywords: sediment source tracing, generalized likelihood uncertainty estimation, virtual sediment mixtures, Iran

Procedia PDF Downloads 54
1615 Entrepreneurship Education: The Impact in Today’s World

Authors: Oghenerume V. Edah, Damilola T. Aladejana

Abstract:

Entrepreneurship Education is the process of developing and acquiring entrepreneur skills on how to identify a new business and launching the business with the realization of yielding profit optimally. It’s the process of knowing how to take risk and handle challenges that accompanies a new business without the mindset of closing it when it fails. It includes steps to take when a business is recognized, combined with acquiring resources (e.g. finances, labor, land) in the face of risk and launching the new business. Additionally, Entrepreneurship is defined as the ability and willingness to set a business in the event of making profit. It is the act of starting up a business to solve big problems or present a new life-changing solution in the society to generate profit. It’s a process where a business opportunity is identified; planned, acquired and needful steps are taken to launch a business. This involves taking up financial risk, acquiring natural resources, combined with land, capital and building up a team of people who would individually contribute or add value in order to make the new business a success. Moreover, Education is the learning of new skills or value. It’s the acquiring of knowledge and capability of doing new things. It is been able to differentiate what you know and what you don’t know yet. In this modern world, the emergence of entrepreneurship education has been magnificent. An average of 60 percent humans wants to start a business or become an entrepreneur without knowing the steps on how to startup. Moreover, many of them are good starters and they end up failing when the business is not managed well. The introduction of Entrepreneur Education in our world today would change the face of business phenomenally. It would involve the acquisition of entrepreneur skills, knowledge and attitude towards initiating a business venture. The impact of Entrepreneurship Education in our world today would increase the chances of business success because it would generate better entrepreneurs. The skills, values, concept and processes acquired through learning have changed the face of business to a positive direction globally and the impact can be felt. Entrepreneurship can be taught and also can be learnt. Like any skills it can be known.

Keywords: entrepreneurship, education, business, entrepreneur, skills

Procedia PDF Downloads 121
1614 A Deep Learning Based Approach for Dynamically Selecting Pre-processing Technique for Images

Authors: Revoti Prasad Bora, Nikita Katyal, Saurabh Yadav

Abstract:

Pre-processing plays an important role in various image processing applications. Most of the time due to the similar nature of images, a particular pre-processing or a set of pre-processing steps are sufficient to produce the desired results. However, in the education domain, there is a wide variety of images in various aspects like images with line-based diagrams, chemical formulas, mathematical equations, etc. Hence a single pre-processing or a set of pre-processing steps may not yield good results. Therefore, a Deep Learning based approach for dynamically selecting a relevant pre-processing technique for each image is proposed. The proposed method works as a classifier to detect hidden patterns in the images and predicts the relevant pre-processing technique needed for the image. This approach experimented for an image similarity matching problem but it can be adapted to other use cases too. Experimental results showed significant improvement in average similarity ranking with the proposed method as opposed to static pre-processing techniques.

Keywords: deep-learning, classification, pre-processing, computer vision, image processing, educational data mining

Procedia PDF Downloads 126
1613 Heat Transfer and Turbulent Fluid Flow over Vertical Double Forward-Facing Step

Authors: Tuqa Abdulrazzaq, Hussein Togun, M. K. A. Ariffin, S. N. Kazi, A. Badarudin, N. M. Adam, S. Masuri

Abstract:

Numerical study of heat transfer and fluid flow over vertical double forward facing step were presented. The k-w model with finite volume method was employed to solve continuity, momentum, and energy equations. Different step heights were adopted for range of Reynolds number varied from 10000 to 40000, and range of temperature varied from 310K to 340 K. The straight side of duct is insulated while the side of double forward facing step is heated. The result shows augmentation of heat transfer due to the recirculation region created after and before steps. Effect of step length and Reynolds number observed on increase of local Nusselt number particularly at recirculation regions. Contour of streamline velocity is plotted to show recirculation regions after and before steps. Numerical simulation in this paper done by used ANSYS Fluent 14.

Keywords: turbulent flow, double forward, heat transfer, separation flow

Procedia PDF Downloads 447
1612 Dose Profiler: A Tracking Device for Online Range Monitoring in Particle Therapy

Authors: G. Battistoni, F. Collamati, E. De Lucia, R. Faccini, C. Mancini-Terracciano, M. Marafini, I. Mattei, S. Muraro, V. Patera, A. Sarti, A. Sciubba, E. Solfaroli Camillocci, M. Toppi, G. Traini, S. M. Valle, C. Voena

Abstract:

Accelerated charged particles, mainly protons and carbon ions, are presently used in Particle Therapy (PT) to treat solid tumors. The precision of PT exploiting the charged particle high localized dose deposition in tissues and biological effectiveness in killing cancer cells demands for an online dose monitoring technique, crucial to improve the quality assurance of treatments: possible patient mis-positionings and biological changes with respect to the CT scan could negatively affect the therapy outcome. In PT the beam range confined in the irradiated target can be monitored thanks to the secondary radiation produced by the interaction of the projectiles with the patient tissue. The Dose Profiler (DP) is a novel device designed to track charged secondary particles and reconstruct their longitudinal emission distribution, correlated to the Bragg peak position. The feasibility of this approach has been demonstrated by dedicated experimental measurements. The DP has been developed in the framework of the INSIDE project, MIUR, INFN and Centro Fermi, Museo Storico della Fisica e Centro Studi e Ricerche 'E. Fermi', Roma, Italy and will be tested at the Proton Therapy center of Trento (Italy) within the end of 2017. The DP combines a tracker, made of six layers of two-view scintillating fibers with square cross section (0.5 x 0.5 mm2) with two layers of two-view scintillating bars (section 12.0 x 0.6 mm2). The electronic readout is performed by silicon photomultipliers. The sensitive area of the tracking planes is 20 x 20 cm2. To optimize the detector layout, a Monte Carlo (MC) simulation based on the FLUKA code has been developed. The complete DP geometry and the track reconstruction code have been fully implemented in the MC. In this contribution, the DP hardware will be described. The expected detector performance computed using a dedicated simulation of a 220 MeV/u carbon ion beam impinging on a PMMA target will be presented, and the result will be discussed in the standard clinical application framework. A possible procedure for real-time beam range monitoring is proposed, following the expectations in actual clinical operation.

Keywords: online range monitoring, particle therapy, quality assurance, tracking detector

Procedia PDF Downloads 226
1611 Study of Parameters Influencing Dwell Times for Trains

Authors: Guillaume Craveur

Abstract:

The work presented here shows a study on several parameters identified as influencing dwell times for trains. Three kinds of rolling stocks are studied for this project and the parameters presented are the number of passengers, the allocation of passengers, their priorities, the platform station height, the door width and the train design. In order to make this study, a lot of records have been done in several stations in Paris (France). Then, in order to study these parameters, numerical simulations are completed. The goal is to quantify the impact of each parameter on the dwelling times. For example, this study highlights the impact of platform height and the presence of steps between the platform and the train. Three types of station platforms are concerned by this study : ‘optimum’ station platform which is 920 mm high, standard station platform which is 550 mm high, and high station platform which is 1150 mm high and different kinds of steps exist in order to fill these gaps. To conclude, this study shows the impact of these parameters on dwell times and their impact in function of the size of population.

Keywords: dwell times, numerical tools, rolling stock, platforms

Procedia PDF Downloads 317
1610 Stability Design by Geometrical Nonlinear Analysis Using Equivalent Geometric Imperfections

Authors: S. Fominow, C. Dobert

Abstract:

The present article describes the research that deals with the development of equivalent geometric imperfections for the stability design of steel members considering lateral-torsional buckling. The application of these equivalent imperfections takes into account the stiffness-reducing effects due to inelasticity and residual stresses, which lead to a reduction of the load carrying capacity of slender members and structures. This allows the application of a simplified design method, that is performed in three steps. Application of equivalent geometric imperfections, determination of internal forces using geometrical non-linear analysis (GNIA) and verification of the cross-section resistance at the most unfavourable location. All three verification steps are closely related and influence the results. The derivation of the equivalent imperfections was carried out in several steps. First, reference lateral-torsional buckling resistances for various rolled I-sections, slenderness grades, load shapes and steel grades were determined. This was done either with geometric and material non-linear analysis with geometrical imperfections and residual stresses (GMNIA) or for standard cases based on the equivalent member method. With the aim of obtaining identical lateral-torsional buckling resistances as the reference resistances from the application of the design method, the required sizes for equivalent imperfections were derived. For this purpose, a program based on the FEM method has been developed. Based on these results, several proposals for the specification of equivalent geometric imperfections have been developed. These differ in the shape of the applied equivalent geometric imperfection, the model of the cross-sectional resistance and the steel grade. The proposed design methods allow a wide range of applications and a reliable calculation of the lateral-torsional buckling resistances, as comparisons between the calculated resistances and the reference resistances have shown.

Keywords: equivalent geometric imperfections, GMNIA, lateral-torsional buckling, non-linear finite element analysis

Procedia PDF Downloads 138
1609 On the Algorithmic Iterative Solutions of Conjugate Gradient, Gauss-Seidel and Jacobi Methods for Solving Systems of Linear Equations

Authors: Hussaini Doko Ibrahim, Hamilton Cyprian Chinwenyi, Henrietta Nkem Ude

Abstract:

In this paper, efforts were made to examine and compare the algorithmic iterative solutions of the conjugate gradient method as against other methods such as Gauss-Seidel and Jacobi approaches for solving systems of linear equations of the form Ax=b, where A is a real n×n symmetric and positive definite matrix. We performed algorithmic iterative steps and obtained analytical solutions of a typical 3×3 symmetric and positive definite matrix using the three methods described in this paper (Gauss-Seidel, Jacobi, and conjugate gradient methods), respectively. From the results obtained, we discovered that the conjugate gradient method converges faster to exact solutions in fewer iterative steps than the two other methods, which took many iterations, much time, and kept tending to the exact solutions.

Keywords: conjugate gradient, linear equations, symmetric and positive definite matrix, gauss-seidel, Jacobi, algorithm

Procedia PDF Downloads 129
1608 Using Analytical Hierarchy Process and TOPSIS Approaches in Designing a Finite Element Analysis Automation Program

Authors: Ming Wen, Nasim Nezamoddini

Abstract:

Sophisticated numerical simulations like finite element analysis (FEA) involve a complicated process from model setup to post-processing tasks that require replication of time-consuming steps. Utilizing FEA automation program simplifies the complexity of the involved steps while minimizing human errors in analysis set up, calculations, and results processing. One of the main challenges in designing FEA automation programs is to identify user requirements and link them to possible design alternatives. This paper presents a decision-making framework to design a Python based FEA automation program for modal analysis, frequency response analysis, and random vibration fatigue (RVF) analysis procedures. Analytical hierarchy process (AHP) and technique for order preference by similarity to ideal solution (TOPSIS) are applied to evaluate design alternatives considering the feedback received from experts and program users.

Keywords: finite element analysis, FEA, random vibration fatigue, process automation, analytical hierarchy process, AHP, TOPSIS, multiple-criteria decision-making, MCDM

Procedia PDF Downloads 91
1607 Walking Cadence to Attain a Minimum of Moderate Aerobic Intensity in People at Risk of Cardiovascular Diseases

Authors: Fagner O. Serrano, Danielle R. Bouchard, Todd A. Duhame

Abstract:

Walking cadence (steps/min) is an effective way to prescribe exercise so an individual can reach a moderate intensity, which is recommended to optimize health benefits. To our knowledge, there is no study on the required walking cadence to reach a moderate intensity for people that present chronic conditions or risk factors for chronic conditions such as Cardiovascular Diseases (CVD). The objectives of this study were: 1- to identify the walking cadence needed for people at risk of CVD to a reach moderate intensity, and 2- to develop and test an equation using clinical variables to help professionals working with individuals at risk of CVD to estimate the walking cadence needed to reach moderate intensity. Ninety-one people presenting a minimum of two risk factors for CVD completed a medically supervised graded exercise test to assess maximum oxygen consumption at the first visit. The last visit consisted of recording walking cadence using a foot pod Garmin FR-60 and a Polar heart rate monitor, aiming to get participants to reach 40% of their maximal oxygen consumption using a portable metabolic cart on an indoor flat surface. The equation to predict the walking cadence needed to reach moderate intensity in this sample was developed as follows: The sample was randomly split in half and the equation was developed with one half of the participants, and validated using the other half. Body mass index, height, stride length, leg height, body weight, fitness level (VO2max), and self-selected cadence (over 200 meters) were measured using objective measured. Mean walking cadence to reach moderate intensity for people age 64.3 ± 10.3 years old at risk of CVD was 115.8  10.3 steps per minute. Body mass index, height, body weight, fitness level, and self-selected cadence were associated with walking cadence at moderate intensity when evaluated in bivariate analyses (r ranging from 0.22 to 0.52; all P values ≤0.05). Using linear regression analysis including all clinical variables associated in the bivariate analyses, body weight was the significant predictor of walking cadence for reaching a moderate intensity (ß=0.24; P=.018) explaining 13% of walking cadence to reach moderate intensity. The regression model created was Y = 134.4-0.24 X body weight (kg).Our findings suggest that people presenting two or more risk factors for CVD are reaching moderate intensity while walking at a cadence above the one officially recommended (116 steps per minute vs. 100 steps per minute) for healthy adults.

Keywords: cardiovascular disease, moderate intensity, older adults, walking cadence

Procedia PDF Downloads 424
1606 The Effect of Finding and Development Costs and Gas Price on Basins in the Barnett Shale

Authors: Michael Kenomore, Mohamed Hassan, Amjad Shah, Hom Dhakal

Abstract:

Shale gas reservoirs have been of greater importance compared to shale oil reservoirs since 2009 and with the current nature of the oil market, understanding the technical and economic performance of shale gas reservoirs is of importance. Using the Barnett shale as a case study, an economic model was developed to quantify the effect of finding and development costs and gas prices on the basins in the Barnett shale using net present value as an evaluation parameter. A rate of return of 20% and a payback period of 60 months or less was used as the investment hurdle in the model. The Barnett was split into four basins (Strawn Basin, Ouachita Folded Belt, Forth-worth Syncline and Bend-arch Basin) with analysis conducted on each of the basin to provide a holistic outlook. The dataset consisted of only horizontal wells that started production from 2008 to at most 2015 with 1835 wells coming from the strawn basin, 137 wells from the Ouachita folded belt, 55 wells from the bend-arch basin and 724 wells from the forth-worth syncline. The data was analyzed initially on Microsoft Excel to determine the estimated ultimate recoverable (EUR). The range of EUR from each basin were loaded in the Palisade Risk software and a log normal distribution typical of Barnett shale wells was fitted to the dataset. Monte Carlo simulation was then carried out over a 1000 iterations to obtain a cumulative distribution plot showing the probabilistic distribution of EUR for each basin. From the cumulative distribution plot, the P10, P50 and P90 EUR values for each basin were used in the economic model. Gas production from an individual well with a EUR similar to the calculated EUR was chosen and rescaled to fit the calculated EUR values for each basin at the respective percentiles i.e. P10, P50 and P90. The rescaled production was entered into the economic model to determine the effect of the finding and development cost and gas price on the net present value (10% discount rate/year) as well as also determine the scenario that satisfied the proposed investment hurdle. The finding and development costs used in this paper (assumed to consist only of the drilling and completion costs) were £1 million, £2 million and £4 million while the gas price was varied from $2/MCF-$13/MCF based on Henry Hub spot prices from 2008-2015. One of the major findings in this study was that wells in the bend-arch basin were least economic, higher gas prices are needed in basins containing non-core counties and 90% of the Barnet shale wells were not economic at all finding and development costs irrespective of the gas price in all the basins. This study helps to determine the percentage of wells that are economic at different range of costs and gas prices, determine the basins that are most economic and the wells that satisfy the investment hurdle.

Keywords: shale gas, Barnett shale, unconventional gas, estimated ultimate recoverable

Procedia PDF Downloads 280
1605 Alcoxysilanes Production from Silica and Dimethylcarbonate Promoted by Alkali Bases: A DFT Investigation of the Reaction Mechanism

Authors: Valeria Butera, Norihisa Fukaya, Jun-Chu Choi, Kazuhiko Sato, Yoong-Kee Choe

Abstract:

Several silicon dioxide sources can react with dimethyl carbonate (DMC) in presence of alkali bases catalysts to ultimately produce tetramethoxysilane (TMOS). Experimental findings suggested that the reaction proceeds through several steps in which the first molecule of DMC is converted to dimethylsilyloxide (DMOS) and CO₂. Following the same mechanistic steps, a second molecule of DMC reacts with the DMOS to afford the final product TMOS. Using a cluster model approach, a quantum-mechanical investigation of the first part of the reaction leading to DMOS formation is reported with a twofold purpose: (1) verify the viability of the reaction mechanism proposed on the basis of experimental evidences .(2) compare the behaviors of three different alkali hydroxides MOH, where M=Li, K and Cs, to determine whether diverse ionic radius and charge density can be considered responsible for the observed differences in reactivity. Our findings confirm the observed experimental trend and furnish important information about the effective role of the alkali hydroxides giving an explanation of the different catalytic activity of the three metal cations.

Keywords: Alcoxysilanes production, cluster model approach, DFT, DMC conversion

Procedia PDF Downloads 254