Search results for: theoretical calculations
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4122

Search results for: theoretical calculations

3912 Theoretical Study of Structural and Electronic Properties of Matlockite CaFX (X = I and Br) Compounds

Authors: Meriem Harmel, Houari Khachai

Abstract:

The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

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3911 Qualitative and Quantitative Research Methodology Theoretical Framework and Descriptive Theory: PhD Construction Management

Authors: Samuel Quashie

Abstract:

PhDs in Construction Management often designs their methods based on those established in social sciences using theoretical models, to collect, gather and analysis data to answer research questions. Work aim is to apply qualitative and quantitative as a data analysis method, and as part of the theoretical framework - descriptive theory. To improve the ability to replicate the contribution to knowledge the research. Using practical triangulation approach, which covers, interviews and observations, literature review and (archival) document studies, project-based case studies, questionnaires surveys and review of integrated systems used in, construction and construction related industries. The clarification of organisational context and management delivery that influences organizational performance and quality of product and measures are achieved. Results illustrate improved reliability in this research approach when interpreting real world phenomena; cumulative results of research can be applied with confidence under similar environments. Assisted validity of the PhD research outcomes and strengthens the confidence to apply cumulative results of research under similar conditions in the Built Environment research systems, which have been criticised for the lack of reliability in approaches when interpreting real world phenomena.

Keywords: case studies, descriptive theory, theoretical framework, qualitative and quantitative research

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3910 Theoretical Study on the Forced Vibration of One Degree of Freedom System, Equipped with Inerter, under Load-Type or Displacement-Type Excitation

Authors: Barenten Suciu

Abstract:

In this paper, a theoretical study on the forced vibration of one degree of freedom system equipped with inerter, working under load-type or displacement-type excitation, is presented. Differential equations of movement are solved under cosinusoidal excitation, and explicit relations for the magnitude, resonant magnitude, phase angle, resonant frequency, and critical frequency are obtained. Influence of the inertance and damping on these dynamic characteristics is clarified. From the obtained results, one concludes that the inerter increases the magnitude of vibration and the phase angle of the damped mechanical system. Moreover, the magnitude ratio and difference of phase angles are not depending on the actual type of excitation. Consequently, such kind of similitude allows for the comparison of various theoretical and experimental results, which can be broadly found in the literature.

Keywords: displacement-type excitation, inerter, load-type excitation, one degree of freedom vibration, parallel connection

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3909 Formative Management Model of Student Satisfaction Based on Metacognitive and Socio-Humanistic Dimensions

Authors: Luis Miguel Olórtegui Alcalde

Abstract:

In this paper, a study is carried out to propose a formative management model of student satisfaction that integrates substantive theories previously analyzed for a better approach. Three theoretical cores focused on the formative management of motivation, the formative management of academic confidence, and the formative management of psychological capital were integrated. The procedure was to consider substantive theories (organization of theoretical components), integration of substantive theories (integration of the theoretical core), and a projection of the unit of analysis. The main result is that configurations such as perception of academic incentive and optimism, academic expectation in goal design, development of creative self-efficacy in problematic situations, and psychological transcendence in academic self-efficacy were revealed. As a main conclusion, it was possible to obtain two dimensions resulting from the model, which are the formative metacognitive dimension and the formative socio-humanistic dimension.

Keywords: training management model, student satisfaction, metacognitive dimension, socio-humanistic dimension

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3908 Experimental and Theoretical Approach, Hirshfeld Surface, Reduced Density Gradient, Molecular Docking of a Thiourea Derivative

Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

Abstract:

A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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3907 A Neurosymbolic Learning Method for Uplink LTE-A Channel Estimation

Authors: Lassaad Smirani

Abstract:

In this paper we propose a Neurosymbolic Learning System (NLS) as a channel estimator for Long Term Evolution Advanced (LTE-A) uplink. The proposed system main idea based on Neural Network has modules capable of performing bidirectional information transfer between symbolic module and connectionist module. We demonstrate various strengths of the NLS especially the ability to integrate theoretical knowledge (rules) and experiential knowledge (examples), and to make an initial knowledge base (rules) converted into a connectionist network. Also to use empirical knowledge witch by learning will have the ability to revise the theoretical knowledge and acquire new one and explain it, and finally the ability to improve the performance of symbolic or connectionist systems. Compared with conventional SC-FDMA channel estimation systems, The performance of NLS in terms of complexity and quality is confirmed by theoretical analysis and simulation and shows that this system can make the channel estimation accuracy improved and bit error rate decreased.

Keywords: channel estimation, SC-FDMA, neural network, hybrid system, BER, LTE-A

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3906 Compartmental Model Approach for Dosimetric Calculations of ¹⁷⁷Lu-DOTATOC in Adenocarcinoma Breast Cancer Based on Animal Data

Authors: M. S. Mousavi-Daramoroudi, H. Yousefnia, S. Zolghadri, F. Abbasi-Davani

Abstract:

Dosimetry is an indispensable and precious factor in patient treatment planning; to minimize the absorbed dose in vital tissues. In this study, In accordance with the proper characteristics of DOTATOC and ¹⁷⁷Lu, after preparing ¹⁷⁷Lu-DOTATOC at the optimal conditions for the first time in Iran, radionuclidic and radiochemical purity of the solution was investigated using an HPGe spectrometer and ITLC method, respectively. The biodistribution of the compound was assayed for treatment of adenocarcinoma breast cancer in bearing BALB/c mice. The results have demonstrated that ¹⁷⁷Lu-DOTATOC is a profitable selection for therapy of the tumors. Because of the vital role of internal dosimetry before and during therapy, the effort to improve the accuracy and rapidity of dosimetric calculations is necessary. For this reason, a new method was accomplished to calculate the absorbed dose through mixing between compartmental model, animal dosimetry and extrapolated data from animal to human and using MIRD method. Despite utilization of compartmental model based on the experimental data, it seems this approach may increase the accuracy of dosimetric data, confidently.

Keywords: ¹⁷⁷Lu-DOTATOC, biodistribution modeling, compartmental model, internal dosimetry

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3905 Effective Validation Model and Use of Mobile-Health Apps for Elderly People

Authors: Leonardo Ramirez Lopez, Edward Guillen Pinto, Carlos Ramos Linares

Abstract:

The controversy brought about by the increasing use of mHealth apps and their effectiveness for disease prevention and diagnosis calls for immediate control. Although a critical topic in research areas such as medicine, engineering, economics, among others, this issue lacks reliable implementation models. However, projects such as Open Web Application Security Project (OWASP) and various studies have helped to create useful and reliable apps. This research is conducted under a quality model to optimize two mHealth apps for older adults. Results analysis on the use of two physical activity monitoring apps - AcTiv (physical activity) and SMCa (energy expenditure) - is positive and ideal. Through a theoretical and practical analysis, precision calculations and personal information control of older adults for disease prevention and diagnosis were performed. Finally, apps are validated by a physician and, as a result, they may be used as health monitoring tools in physical performance centers or any other physical activity. The results obtained provide an effective validation model for this type of mobile apps, which, in turn, may be applied by other software developers that along with medical staff would offer digital healthcare tools for elderly people.

Keywords: model, validation, effective, healthcare, elderly people, mobile app

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3904 Countercyclical Capital Buffer in the Polish Banking System

Authors: Mateusz Mokrogulski, Piotr Śliwka

Abstract:

The aim of this paper is the identification of periods of excessive credit growth in the Polish banking sector in years 2007-2014 using different methodologies. Due to the lack of precise guidance in CRD IV regarding methods of calculating the credit gap and related deviations from the long-term trends, a few filtering methods are applied, e.g. Hodrick-Prescott and Baxter-King. The solutions based on the switching model are also proposed. The next step represent computations of both the credit gap, and the counter cyclical capital buffer (CCB) rates on a quarterly basis. The calculations are carried out for the entire banking sector in Poland, as well as for its components (commercial and co-operative banks), and different types of loans. The calculations show vividly that in the analysed period there were the times of excessive credit growth. However, the results are different for the above mentioned sub-sectors. Of paramount importance here are mortgage loans, where the outcomes are distorted by high exchange rate fluctuations. The research on the CCB is now going to gain popularity as the buffer will soon become one of the tools of the macro prudential policy under CRD IV. Although the presented method is focused on the Polish banking sector, it can also be applied to other member states. Especially to the Central and Eastern European countries, that are usually characterized by smaller banking sectors compared to EU-15.

Keywords: countercyclical capital buffer, CRD IV, filtering methods, mortgage loans

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3903 A Quantum Leap: Developing Quantum Semi-Structured Complex Numbers to Solve the “Division by Zero” Problem

Authors: Peter Jean-Paul, Shanaz Wahid

Abstract:

The problem of division by zero can be stated as: “what is the value of 0 x 1/0?” This expression has been considered undefined by mathematicians because it can have two equally valid solutions either 0 or 1. Recently semi-structured complex number set was invented to solve “division by zero”. However, whilst the number set had some merits it was considered to have a poor theoretical foundation and did not provide a quality solution to “division by zero”. Moreover, the set lacked consistency in simple algebraic calculations producing contradictory results when dividing by zero. To overcome these issues this research starts by treating the expression " 0 x 1/0" as a quantum mechanical system that produces two tangled results 0 and 1. Dirac Notation (a tool from quantum mechanics) was then used to redefine the unstructured unit p in semi-structured complex numbers so that p represents the superposition of two results (0 and 1) and collapses into a single value when used in algebraic expressions. In the process, this paper describes a new number set called Quantum Semi-structured Complex Numbers that provides a valid solution to the problem of “division by zero”. This research shows that this new set (1) forms a “Field”, (2) can produce consistent results when solving division by zero problems, (3) can be used to accurately describe systems whose mathematical descriptions involve division by zero. This research served to provide a firm foundation for Quantum Semi-structured Complex Numbers and support their practical use.

Keywords: division by zero, semi-structured complex numbers, quantum mechanics, Hilbert space, Euclidean space

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3902 Design of an Eddy Current Brake System for the Use of Roller Coasters Based on a Human Factors Engineering Approach

Authors: Adam L. Yanagihara, Yong Seok Park

Abstract:

The goal of this paper is to converge upon a design of a brake system that could be used for a roller coaster found at an amusement park. It was necessary to find what could be deemed as a “comfortable” deceleration so that passengers do not feel as if they are suddenly jerked and pressed against the restraining harnesses. A human factors engineering approach was taken in order to determine this deceleration. Using a previous study that tested the deceleration of transit vehicles, it was found that a -0.45 G deceleration would be used as a design requirement to build this system around. An adjustable linear eddy current brake using permanent magnets would be the ideal system to use in order to meet this design requirement. Anthropometric data were then used to determine a realistic weight and length of the roller coaster that the brake was being designed for. The weight and length data were then factored into magnetic brake force equations. These equations were used to determine how the brake system and the brake run layout would be designed. A final design for the brake was determined and it was found that a total of 12 brakes would be needed with a maximum braking distance of 53.6 m in order to stop a roller coaster travelling at its top speed and loaded to maximum capacity. This design is derived from theoretical calculations, but is within the realm of feasibility.

Keywords: eddy current brake, engineering design, design synthesis, human factors engineering

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3901 Public Economic Efficiency and Case-Based Reasoning: A Theoretical Framework to Police Performance

Authors: Javier Parra-Domínguez, Juan Manuel Corchado

Abstract:

At present, public efficiency is a concept that intends to maximize return on public investment focus on minimizing the use of resources and maximizing the outputs. The concept takes into account statistical criteria drawn up according to techniques such as DEA (Data Envelopment Analysis). The purpose of the current work is to consider, more precisely, the theoretical application of CBR (Case-Based Reasoning) from economics and computer science, as a preliminary step to improving the efficiency of law enforcement agencies (public sector). With the aim of increasing the efficiency of the public sector, we have entered into a phase whose main objective is the implementation of new technologies. Our main conclusion is that the application of computer techniques, such as CBR, has become key to the efficiency of the public sector, which continues to require economic valuation based on methodologies such as DEA. As a theoretical result and conclusion, the incorporation of CBR systems will reduce the number of inputs and increase, theoretically, the number of outputs generated based on previous computer knowledge.

Keywords: case-based reasoning, knowledge, police, public efficiency

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3900 Coordination Behavior, Theoretical Studies, and Biological Activity of Some Transition Metal Complexes with Oxime Ligands

Authors: Noura Kichou, Manel Tafergguenit, Nabila Ghechtouli, Zakia Hank

Abstract:

The aim of this work is to synthesize, characterize and evaluate the biological activity of two Ligands : glyoxime and dimethylglyoxime, and their metal Ni(II) chelates. The newly chelates were characterized by elemental analysis, IR, EPR, nuclear magnetic resonances (1H and 13C), and biological activity. The antibacterial and antifungal activities of the ligands and its metal complexes were screened against bacterial species (Staphylococcus aureus, Bacillus subtilis, and Escherichia coli) and fungi (Candida albicans). Ampicillin and amphotericin were used as references for antibacterial and antifungal studies. The activity data show that the metal complexes have a promising biological activity comparable with parent free ligand against bacterial and fungal species. A structural, energetic, and electronic theoretical study was carried out using the DFT method, with the functional B3LYP and the gaussian program 09. A complete optimization of geometries was made, followed by a calculation of the frequencies of the normal modes of vibration. The UV spectrum was also interpreted. The theoretical results were compared with the experimental data.

Keywords: glyoxime, dimetylglyoxime, nickel, antibacterial activity

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3899 Coordination Behavior, Theoretical studies and Biological Activity of Some Transition Metal Complexes with Oxime Ligands

Authors: Noura Kichou, Manel Tafergguenit, Nabila Ghechtouli, Zakia Hank

Abstract:

The aim of this work is to synthesize, characterize and evaluate the biological activity of two Ligands: glyoxime and dimethylglyoxime, and their metal Ni(II) chelates. The newly chelates were characterized by elemental analysis, IR, EPR, nuclear magnetic resonances (1H and 13C), and biological activity. The antibacterial and antifungal activities of the ligands and its metal complexes were screened against bacterial species (Staphylococcus aureus, Bacillus subtilis, and Escherichia coli) and fungi (Candida albicans). Ampicillin and amphotericin were used as references for antibacterial and antifungal studies. The activity data show that the metal complexes have a promising biological activity comparable with parent free ligand against bacterial and fungal species. A structural, energetic, and electronic theoretical study was carried out using the DFT method, with the functional B3LYP and the gaussian program 09. A complete optimization of geometries was made, followed by a calculation of the frequencies of the normal modes of vibration. The UV spectrum was also interpreted. The theoretical results were compared with the experimental data.

Keywords: glyoxime, dimetylglyoxime, nickel, antibacterial activity

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3898 Strategic Alliances and Creative Synergy within European Union: A Theoretical Perspective

Authors: Maha Tichetti, Barzi Redouane, Selim Kanat

Abstract:

In the European Union (EU), where economic, political, and cultural ties converge, strategic alliances play a pivotal role in shaping the collaborative landscape. This paper embarks on a journey into the EuroSphere, offering a comprehensive analysis review that unravels the dynamics of these alliances within the European context. The focus is specifically directed towards understanding their profound impact on creative synergy and innovation among teams. In our analysis, we provide theoretical explanations for key terms such as "creative synergy" and "strategic alliances." We outline various types of competitive strategies, delve into the motivations prompting the formation of strategic alliances, and critically examine the success and failure factors in these kinds of collaboration. Additionally, we explore the goals achievable through strategic alliances, especially in the context of external growth. A central focus of this paper focus on how strategic alliances can significantly impact creative synergy within the European landscape. Through a theoretical lens, we explore the interplay between collaborative strategies and the enhancement of creative thinking within teams engaged in strategic alliances. The article goes beyond theoretical frameworks to present a tangible example of a strategic alliance emerging in the European market. This case study illuminates how such alliances have empowered European companies to enhance their competitive positions on the global stage while concurrently fostering creative synergy among their teams. This comprehensive review not only contributes to the theoretical understanding of strategic alliances and creative synergy but also offers practical insights for businesses navigating the collaborative landscape within the EuroSphere. As we unravel the complexities of these alliances, we uncover valuable lessons and opportunities for future research, providing a roadmap for those seeking to harness the full potential of strategic collaborations in the dynamic European context.

Keywords: European Union, strategic alliances, creative synergy, competitiveness

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3897 Theoretical Evaluation of the Preparation of Polycyclic Benzimidazole Derivatives

Authors: M. Abdoul-Hakim, A. Zeroual, H. Garmes

Abstract:

In this work, the reaction of 2-chlorobenzimidazole with two distinct 1,3-dipoles such as benzonitrile N-oxide and an azomethine imine was carried out by DFT at the B3LYP/6-311+G(d, p) level to understand the effect of solvent (MeOH). The results show that MeOH has a significant effect on the evolution of the reaction. The charge transfer interactions n(O) → σ*(C-Cl), n(N)→σ*(C-Cl) and σ(N-C) →σ*(C-Cl) stabilize the transition states in an intramolecular nucleophilic substitution (SNi) step of the imidoyl group. Finally, this study provides a theoretical basis for the design of different polycyclic benzimidazole.

Keywords: azomethine imine, benzonitrile N-oxide, DFT, intramolecular nucleophilic substitution (SNi), polycyclic benzimidazole

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3896 Application of Flory Paterson’s Theory on the Volumetric Properties of Liquid Mixtures: 1,2-Dichloroethane with Aliphatic and Cyclic Ethers

Authors: Linda Boussaid, Farid Brahim Belaribi

Abstract:

The physico-chemical properties of liquid materials in the industrial field, in general, and in that of the chemical industries, in particular, constitutes a prerequisite for the design of equipment, for the resolution of specific problems (related to the techniques of purification and separation, at risk in the transport of certain materials, etc.) and, therefore, at the production stage. Chloroalkanes, ethers constitute three chemical families having an industrial, theoretical and environmental interest. For example, these compounds are used in various applications in the chemical and pharmaceutical industries. In addition, they contribute to the particular thermodynamic behavior (deviation from ideality, association, etc.) of certain mixtures which constitute a severe test for predictive theoretical models. Finally, due to the degradation of the environment in the world, a renewed interest is observed for ethers, because some of their physicochemical properties could contribute to lower pollution (ethers would be used as additives in aqueous fuels.). This work is a thermodynamic, experimental and theoretical study of the volumetric properties of liquid binary systems formed from compounds belonging to the chemical families of chloroalkanes, ethers, having an industrial, theoretical and environmental interest. Experimental determination of the densities and excess volumes of the systems studied, at different temperatures in the interval [278.15-333.15] K and at atmospheric pressure, using an AntonPaar vibrating tube densitometer of the DMA5000 type. This contribution of experimental data, on the volumetric properties of the binary liquid mixtures of 1,2-dichloroethane with an ether, supplemented by an application of the theoretical model of Prigogine-Flory-Patterson PFP, will probably contribute to the enrichment of the thermodynamic database and the further development of the theory of Flory in its Prigogine-Flory-Patterson (PFP) version, for a better understanding of the thermodynamic behavior of these liquid binary mixtures

Keywords: prigogine-flory-patterson (pfp), propriétés volumétrique , volume d’excés, ethers

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3895 Polarization Effects in Cosmic-Ray Acceleration by Cyclotron Auto-Resonance

Authors: Yousef I. Salamin

Abstract:

Theoretical investigations, analytical as well as numerical, have shown that electrons can be accelerated to GeV energies by the process of cyclotron auto-resonance acceleration (CARA). In CARA, the particle would be injected along the lines of a uniform magnetic field aligned parallel to the direction of propagation of a plane-wave radiation field. Unfortunately, an accelerator based on CARA would be prohibitively too long and too expensive to build and maintain. However, the process stands a better chance of success near the polar cap of a compact object (such as a neutron star, a black hole or a magnetar) or in an environment created in the wake of a binary neutron-star or blackhole merger. Dynamics of the nuclides ₁H¹, ₂He⁴, ₂₆Fe⁵⁶, and ₂₈Ni⁶², in such astrophysical conditions, have been investigated by single-particle calculations and many-particle simulations. The investigations show that these nuclides can reach ZeV energies (1 ZeV = 10²¹ eV) due to interaction with super-intense radiation of wavelengths = 1 and 10 m and = 50 pm and magnetic fields of strengths at the mega- and giga-tesla levels. Examples employing radiation intensities in the range 10³²-10⁴² W/m² have been used. Employing a two-parameter model for representing the radiation field, CARA is analytically generalized to include any state of polarization, and the basic working equations are derived rigorously and in closed analytic form.

Keywords: compact objects, cosmic-ray acceleration, cyclotron auto-resonance, polarization effects, zevatron

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3894 An Approach from Fichte as a Response to the Kantian Dualism of Subject and Object: The Unity of the Subject and Object in Both Theoretical and Ethical Possibility

Authors: Mengjie Liu

Abstract:

This essay aims at responding to the Kant arguments on how to fit the self-caused subject into the deterministic object which follows the natural laws. This essay mainly adopts the approach abstracted from Fichte’s “Wissenshaftslehre” (Doctrine of Science) to picture a possible solution to the conciliation of Kantian dualism. The Fichte approach is based on the unity of the theoretical and practical reason, which can be understood as a philosophical abstraction from ordinary experience combining both subject and object. This essay will discuss the general Kantian dualism problem and Fichte’s unity approach in the first part. Then the essay will elaborate on the achievement of this unity of the subject and object through Fichte’s “the I posits itself” process in the second section. The following third section is related to the ethical unity of subject and object based on the Fichte approach. The essay will also discuss the limitation of Fichte’s approach from two perspectives: (1) the theoretical possibility of the existence of the pure I and (2) Schelling’s statement that the Absolute I is a result rather than the originating act. This essay demonstrates a possible approach to unifying the subject and object supported by Fichte’s “Absolute I” and ethical theories and also points out the limitations of Fichte’s theories.

Keywords: Fichte, identity, Kantian dualism, Wissenshaftslehre

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3893 Fabrication of Porous Materials for the Removal of Lead from Waste Water

Authors: Marcia Silva, Jayme Kolarik, Brennon Garthwait, William Lee, Hai-Feng Zhang

Abstract:

Adsorption of lead by a natural porous material was studied to establish a baseline for the removal of heavy metals from drinking and waste water. Samples were examined under different conditions such as solution pH, solution concentration, solution temperature, and exposure time. New materials with potentially enhanced adsorption properties were developed by functionalizing the surface of the natural porous material to fabricate graphene based coated and sulfide based treated porous material. The functionalized materials were characterized with Fourier Transform Infrared Spectroscopy (FTIR), Raman, Thermogravimetric Analysis (TGA) and Scanning Electron Microscopy (SEM) and Energy Dispersive Spectroscopy (EDS) techniques. Solution pH effect on removal efficiency has been investigated in acidic (pH = 4), neutral (pH = 6) and basic (pH = 10) pH levels. All adsorbent materials showed highest adsorption capacities at neutral pH levels. Batch experiment was employed to assess the efficacy for the removal of lead with the sorption kinetics and the adsorption isotherms being determined for the natural and treated porous materials. The addition of graphene-based and sulfide-based materials increased the lead removal capacity of the natural clean porous material. Theoretical calculations confirmed pseudo-second order model as kinetic mechanism for lead adsorption for all adsorbents.

Keywords: heavy metals, ion exchange, adsorption, water remediation

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3892 Internal and External Overpressure Calculation for Vented Gas Explosion by Using a Combined Computational Fluid Dynamics Approach

Authors: Jingde Li, Hong Hao

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Recent oil and gas accidents have reminded us the severe consequences of gas explosion on structure damage and financial loss. In order to protect the structures and personnel, engineers and researchers have been working on numerous different explosion mitigation methods. Amongst, venting is the most economical approach to mitigate gas explosion overpressure. In this paper, venting is used as the overpressure alleviation method. A theoretical method and a numerical technique are presented to predict the internal and external pressure from vented gas explosion in a large enclosure. Under idealized conditions, a number of experiments are used to calibrate the accuracy of the theoretically calculated data. A good agreement between the theoretical results and experimental data is seen. However, for realistic scenarios, the theoretical method over-estimates internal pressures and is incapable of predicting external pressures. Therefore, a CFD simulation procedure is proposed in this study to estimate both the internal and external overpressure from a large-scale vented explosion. Satisfactory agreement between CFD simulation results and experimental data is achieved.

Keywords: vented gas explosion, internal pressure, external pressure, CFD simulation, FLACS, ANSYS Fluent

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3891 A Grounded Theory on Marist Spirituality/Charism from the Perspective of the Lay Marists in the Philippines

Authors: Nino M. Pizarro

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To the author’s knowledge, despite the written documents about Marist spirituality/charism, nothing has been done concerning a clear theoretical framework that highlights Marist spirituality/charism from the perspective or lived experience of the lay Marists of St. Marcellin Champagnat. The participants of the study are the lay Marist - educators who are from Marist Schools in the Philippines. Since the study would like to find out the respondents’ own concepts and meanings about Marist spirituality/charism, qualitative methodology is considered the approach to be used in the study. In particular, the study will use the qualitative methods of Barney Glaser. The theory will be generated systematically from data collection, coding and analyzing through memoing, theoretical sampling, sorting and writing and using the constant comparative method. The data collection method that will be employed in this grounded theory research is the in-depth interview that is semi-structured and participant driven. Data collection will be done through snowball sampling that is purposive. The study is considering to come up with a theoretical framework that will help the lay Marists to deepen their understanding of the Marist spirituality/charism and their vocation as lay partners of the Marist Brothers of the Schools.

Keywords: grounded theory, Lay Marists, lived experience, Marist spirituality/charism

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3890 The Evaluation of Current Pile Driving Prediction Methods for Driven Monopile Foundations in London Clay

Authors: John Davidson, Matteo Castelletti, Ismael Torres, Victor Terente, Jamie Irvine, Sylvie Raymackers

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The current industry approach to pile driving predictions consists of developing a model of the hammer-pile-soil system which simulates the relationship between soil resistance to driving (SRD) and blow counts (or pile penetration per blow). The SRD methods traditionally used are broadly based on static pile capacity calculations. The SRD is used in combination with the one-dimensional wave equation model to indicate the anticipated blowcounts with depth for specific hammer energy settings. This approach has predominantly been calibrated on relatively long slender piles used in the oil and gas industry but is now being extended to allow calculations to be undertaken for relatively short rigid large diameter monopile foundations. This paper evaluates the accuracy of current industry practice when applied to a site where large diameter monopiles were installed in predominantly stiff fissured clay. Actual geotechnical and pile installation data, including pile driving records and signal matching analysis (based upon pile driving monitoring techniques), were used for the assessment on the case study site.

Keywords: driven piles, fissured clay, London clay, monopiles, offshore foundations

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3889 Grain Growth in Nanocrystalline and Ultra-Fine Grained Materials

Authors: Haiming Wen

Abstract:

Grain growth is an important and consequential phenomenon that generally occurs in the presence of thermal and/or stress/strain fields. Thermally activated grain growth has been extensively studied and similarly, there are numerous experimental and theoretical studies published describing stress-induced grain growth in single-phase materials. However, studies on grain growth during the simultaneous presence of an elevated temperature and an external stress are very limited, and moreover, grain growth phenomena in materials containing second-phase particles and solute segregation at GBs have received limited attention. This lecture reports on a study of grain growth in the presence of second-phase particles and solute/impurity segregation at grain boundaries (GBs) during high-temperature deformation of an ultra-fine grained (UFG) Al alloy synthesized via consolidation of mechanically milled powders. The mechanisms underlying the grain growth were identified as GB migration and grain rotation, which were accompanied by dynamic recovery and geometric dynamic recrystallization, while discontinuous dynamic recrystallization was not operative. A theoretical framework that incorporates the influence of second-phase particles and solute/impurity segregation at GBs on grain growth in presence of both elevated temperature and external stress is formulated and discussed. The effect of second-phase particles and solute/impurity segregation at GBs on GB migration and grain rotation was quantified using the proposed theoretical framework, indicating that both second-phase particles and solutes/impurities segregated GBs reduce the velocities of GB migration and grain rotation as compared to those in commercially pure Al. Our results suggest that grain growth predicted by the proposed theoretical framework is in agreement with experimental results. Hence, the developed theoretical framework can be applied to quantify grain growth in simultaneous presence of external stress, elevated temperature, GB segregation and second-phase particles, or in presence of one or more of the aforementioned factors.

Keywords: nanocrystalline materials, ultra-fine grained materials, grain growth, grain boundary migration, grain rotation

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3888 Ab Initio Study of Co2ZrGe and Co2NbB Full Heusler Compounds

Authors: A. Abada, S. Hiadsi, T. Ouahrani, B. Amrani, K. Amara

Abstract:

Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of some Co2- based full Heusler alloys, namely Co2ZrGe and Co2NbB. The calculations show that these compounds are to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000 µB per formula unit, well consistent with the Slater-Pauling rule. Our calculations show indirect band gaps of 0.58 eV and 0.47 eV in the minority spin channel of density of states (DOS) for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half metallicity is found to be robust against volume changes and the two alloys kept a 100% of spin polarization at the Fermi level. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronics field.

Keywords: half-metallic ferromagnets, full Heusler alloys, magnetic properties, electronic properties

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3887 Mass Polarization in Three-Body System with Two Identical Particles

Authors: Igor Filikhin, Vladimir M. Suslov, Roman Ya. Kezerashvili, Branislav Vlahivic

Abstract:

The mass-polarization term of the three-body kinetic energy operator is evaluated for different systems which include two identical particles: A+A+B. The term has to be taken into account for the analysis of AB- and AA-interactions based on experimental data for two- and three-body ground state energies. In this study, we present three-body calculations within the framework of a potential model for the kaonic clusters K−K−p and ppK−, nucleus 3H and hypernucleus 6 ΛΛHe. The systems are well clustering as A+ (A+B) with a ground state energy E2 for the pair A+B. The calculations are performed using the method of the Faddeev equations in configuration space. The phenomenological pair potentials were used. We show a correlation between the mass ratio mA/mB and the value δB of the mass-polarization term. For bosonic-like systems, this value is defined as δB = 2E2 − E3, where E3 is three-body energy when VAA = 0. For the systems including three particles with spin(isospin), the models with average AB-potentials are used. In this case, the Faddeev equations become a scalar one like for the bosonic-like system αΛΛ. We show that the additional energy conected with the mass-polarization term can be decomposite to a sum of the two parts: exchenge related and reduced mass related. The state of the system can be described as the following: the particle A1 is bound within the A + B pair with the energy E2, and the second particle A2 is bound with the pair with the energy E3 − E2. Due to the identity of A particles, the particles A1 and A2 are interchangeable in the pair A + B. We shown that the mass polarization δB correlates with a type of AB potential using the system αΛΛ as an example.

Keywords: three-body systems, mass polarization, Faddeev equations, nuclear interactions

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3886 Theoretical Literature Review on Lack of Cardiorespiratory Fitness and Its Effects on Children

Authors: E. Abdi

Abstract:

The purpose of this theoretical literature review is to study the relevant academic literature on lack of cardiorespiratory fitness and its effects on children. The total of thirty eight relevant documents were identified and considered for this review which nineteen of those were original research articles published in peer reviewed journals. The other nineteen articles were statistical documents. This document is structured to examine 4 effects in deficiency of cardiorespiratory fitness in school aged children: (a) obesity, (b) inadequate fitness level, (c) unhealthy life style, and (d) academics. The categories provide a theoretical framework for future studies. The results are broken down into 6 sections: (a) academics,( b) healthy life style, (c) low cost, (d) obesity, (e) Relative Age Effect (RAE), and (f) race/poverty. The study discusses that regular physical fitness assists children and adolescents to develop healthy physical activity behaviors which can be sustained throughout adult life. Conclusion suggests that advocacy for increasing physical activity and decreasing sedentary behaviors at school and home are necessary.

Keywords: cardiorespiratory, endurance, physical activity, physical fitness

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3885 Various Shaped ZnO and ZnO/Graphene Oxide Nanocomposites and Their Use in Water Splitting Reaction

Authors: Sundaram Chandrasekaran, Seung Hyun Hur

Abstract:

Exploring strategies for oxygen vacancy engineering under mild conditions and understanding the relationship between dislocations and photoelectrochemical (PEC) cell performance are challenging issues for designing high performance PEC devices. Therefore, it is very important to understand that how the oxygen vacancies (VO) or other defect states affect the performance of the photocatalyst in photoelectric transfer. So far, it has been found that defects in nano or micro crystals can have two possible significances on the PEC performance. Firstly, an electron-hole pair produced at the interface of photoelectrode and electrolyte can recombine at the defect centers under illumination of light, thereby reducing the PEC performances. On the other hand, the defects could lead to a higher light absorption in the longer wavelength region and may act as energy centers for the water splitting reaction that can improve the PEC performances. Even if the dislocation growth of ZnO has been verified by the full density functional theory (DFT) calculations and local density approximation calculations (LDA), it requires further studies to correlate the structures of ZnO and PEC performances. Exploring the hybrid structures composed of graphene oxide (GO) and ZnO nanostructures offer not only the vision of how the complex structure form from a simple starting materials but also the tools to improve PEC performances by understanding the underlying mechanisms of mutual interactions. As there are few studies for the ZnO growth with other materials and the growth mechanism in those cases has not been clearly explored yet, it is very important to understand the fundamental growth process of nanomaterials with the specific materials, so that rational and controllable syntheses of efficient ZnO-based hybrid materials can be designed to prepare nanostructures that can exhibit significant PEC performances. Herein, we fabricated various ZnO nanostructures such as hollow sphere, bucky bowl, nanorod and triangle, investigated their pH dependent growth mechanism, and correlated the PEC performances with them. Especially, the origin of well-controlled dislocation-driven growth and its transformation mechanism of ZnO nanorods to triangles on the GO surface were discussed in detail. Surprisingly, the addition of GO during the synthesis process not only tunes the morphology of ZnO nanocrystals and also creates more oxygen vacancies (oxygen defects) in the lattice of ZnO, which obviously suggest that the oxygen vacancies be created by the redox reaction between GO and ZnO in which the surface oxygen is extracted from the surface of ZnO by the functional groups of GO. On the basis of our experimental and theoretical analysis, the detailed mechanism for the formation of specific structural shapes and oxygen vacancies via dislocation, and its impact in PEC performances are explored. In water splitting performance, the maximum photocurrent density of GO-ZnO triangles was 1.517mA/cm-2 (under UV light ~ 360 nm) vs. RHE with high incident photon to current conversion Efficiency (IPCE) of 10.41%, which is the highest among all samples fabricated in this study and also one of the highest IPCE reported so far obtained from GO-ZnO triangular shaped photocatalyst.

Keywords: dislocation driven growth, zinc oxide, graphene oxide, water splitting

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3884 The Development of a Comprehensive Sustainable Supply Chain Performance Measurement Theoretical Framework in the Oil Refining Sector

Authors: Dina Tamazin, Nicoleta Tipi, Sahar Validi

Abstract:

The oil refining industry plays vital role in the world economy. Oil refining companies operate in a more complex and dynamic environment than ever before. In addition, oil refining companies and the public are becoming more conscious of crude oil scarcity and climate changes. Hence, sustainability in the oil refining industry is becoming increasingly critical to the industry's long-term viability and to the environmental sustainability. Mainly, it is relevant to the measurement and evaluation of the company's sustainable performance to support the company in understanding their performance and its implication more objectively and establishing sustainability development plans. Consequently, the oil refining companies attempt to re-engineer their supply chain to meet the sustainable goals and standards. On the other hand, this research realized that previous research in oil refining sustainable supply chain performance measurements reveals that there is a lack of studies that consider the integration of sustainability in the supply chain performance measurement practices in the oil refining industry. Therefore, there is a need for research that provides performance guidance, which can be used to measure sustainability and assist in setting sustainable goals for oil refining supply chains. Accordingly, this paper aims to present a comprehensive oil refining sustainable supply chain performance measurement theoretical framework. In development of this theoretical framework, the main characteristics of oil refining industry have been identified. For this purpose, a thorough review of relevant literature on performance measurement models and sustainable supply chain performance measurement models has been conducted. The comprehensive oil refining sustainable supply chain performance measurement theoretical framework introduced in this paper aims to assist oil refining companies in measuring and evaluating their performance from a sustainability aspect to achieve sustainable operational excellence.

Keywords: oil refining industry, oil refining sustainable supply chain, performance measurement, sustainability

Procedia PDF Downloads 241
3883 Methodological Aspect of Emergy Accounting in Co-Production Branching Systems

Authors: Keshab Shrestha, Hung-Suck Park

Abstract:

Emergy accounting of the systems networks is guided by a definite rule called ‘emergy algebra’. The systems networks consist of two types of branching. These are the co-product branching and split branching. The emergy accounting procedure for both the branching types is different. According to the emergy algebra, each branch in the co-product branching has different transformity values whereas the split branching has the same transformity value. After the transformity value of each branch is determined, the emergy is calculated by multiplying this with the energy. The aim of this research is to solve the problems in determining the transformity values in the co-product branching through the introduction of a new methodology, the modified physical quantity method. Initially, the existing methodologies for emergy accounting in the co-product branching is discussed and later, the modified physical quantity method is introduced with a case study of the Eucalyptus pulp production. The existing emergy accounting methodologies in the co-product branching has wrong interpretations with incorrect emergy calculations. The modified physical quantity method solves those problems of emergy accounting in the co-product branching systems. The transformity value calculated for each branch is different and also applicable in the emergy calculations. The methodology also strictly follows the emergy algebra rules. This new modified physical quantity methodology is a valid approach in emergy accounting particularly in the multi-production systems networks.

Keywords: co-product branching, emergy accounting, emergy algebra, modified physical quantity method, transformity value

Procedia PDF Downloads 251