Search results for: theoretical calculations

Authors: Harminder Kaur, Manpreet Kaur, Akanksha Kapila, Reenu

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Schiff base with general formula H₂L was derived from condensation of o-vanillin and 3-nitro-o-phenylenediamine. This Schiff base was used for the synthesis of organotin(IV) complexes with general formula R₂SnL [R=Phenyl or n-octyl] using equimolar quantities. Elemental analysis UV-Vis, FTIR, and multinuclear spectroscopic techniques (¹H, ¹³C, and ¹¹⁹Sn) NMR were carried out for the characterization of the synthesized complexes. These complexes were coloured and soluble in polar solvents. Computational studies have been performed to obtain the details of the geometry and electronic structures of ligand as well as complexes. Geometry of the ligands and complexes have been optimized at the level of Density Functional Theory with B3LYP/6-311G (d,p) and B3LYP/MPW1PW91 respectively followed by vibrational frequency analysis using Gaussian 09. Observed ¹¹⁹Sn NMR chemical shifts of one of the synthesized complexes showed tetrahedral geometry around Tin atom which is also confirmed by DFT. HOMO-LUMO energy distribution was calculated. FTIR, ¹HNMR and ¹³CNMR spectra were also obtained theoretically using DFT. Further IRC calculations were employed to determine the transition state for the reaction and to get the theoretical information about the reaction pathway. Moreover, molecular docking studies can be explored to ensure the anticancer activity of the newly synthesized organotin(IV) complexes.

Keywords: DFT, molecular docking, organotin(IV) complexes, o-vanillin, 3-nitro-o-phenylenediamine

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Authors: S. Benkraouda, Z. Djelloul-Khedda, B. Yagoubi

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we present a method for early detection of forest fires from a thermal infrared satellite image, using the image matrix of the probability of belonging. The principle of the method is to compare a theoretical mathematical model to an experimental model. We considered that each line of the image matrix, as an embodiment of a non-stationary random process. Since the distribution of pixels in the satellite image is statistically dependent, we divided these lines into small stationary and ergodic intervals to characterize the image by an adequate mathematical model. A standard deviation was chosen to generate random variables, so each interval behaves naturally like white Gaussian noise. The latter has been selected as the mathematical model that represents a set of very majority pixels, which we can be considered as the image background. Before modeling the image, we made a few pretreatments, then the parameters of the theoretical Gaussian model were extracted from the modeled image, these settings will be used to calculate the probability of each interval of the modeled image to belong to the theoretical Gaussian model. The high intensities pixels are regarded as foreign elements to it, so they will have a low probability, and the pixels that belong to the background image will have a high probability. Finally, we did present the reverse of the matrix of probabilities of these intervals for a better fire detection.

Keywords: forest fire, forest fire detection, satellite image, normal distribution, theoretical gaussian model, thermal infrared matrix image

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Authors: E. Al Daoud

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In many cases, theoretical treatments are available for models for which there is no perfect physical realization. In this situation, the only possible test for an approximate theoretical solution is to compare with data generated from a computer simulation. In this paper, Monte Carlo tools are used to study and compare the elementary particles models. All the experiments are implemented using 10000 events, and the simulated energy is 13 TeV. The mean and the curves of several variables are calculated for each model using MadAnalysis 5. Anomalies in the results can be seen in the muons masses of the minimal supersymmetric standard model and the two Higgs doublet model.

Keywords: Feynman rules, hadrons, Lagrangian, Monte Carlo, simulation

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Authors: Meriem Harmel, Houari Khachai

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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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Authors: Mei-Jie Xu, Yang Zhong

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Based on the symplectic geometry method, the theory of Hamilton system can be applied in the analysis of problem solved using the theory of elasticity and in the solution of elliptic partial differential equations. With this technique, this paper derives the theoretical solution for a thick rectangular plate with four free edges supported on a Winkler foundation by variable separation method. In this method, the governing equation of thick plate was first transformed into state equations in the Hamilton space. The theoretical solution of this problem was next obtained by applying the method of variable separation based on the Hamilton system. Compared with traditional theoretical solutions for rectangular plates, this method has the advantage of not having to assume the form of deflection functions in the solution process. Numerical examples are presented to verify the validity of the proposed solution method.

Keywords: symplectic geometry method, Winkler foundation, thick rectangular plate, variable separation method, Hamilton system

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Authors: Abhisek Sarkar, Abhimanyu Gaur

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In this report we have discussed the theoretical aspects of the flow transformation, occurring through a series of bifurcations. The parameters and their continuous diversion, the intermittent bursts in the transition zone, variation of velocity and pressure with time, effect of roughness in turbulent zone, and changes in friction factor and head loss coefficient as a function of Reynolds number for a transverse flow across a cylinder have been discussed. An analysis of the variation in the wake length with Reynolds number was done in FORTRAN.

Keywords: bifurcation, attractor, intermittence, energy cascade, energy spectra, vortex stretching

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

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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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Authors: Samuel Quashie

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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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Authors: Mateusz Mokrogulski, Piotr Śliwka

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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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Authors: Barenten Suciu

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

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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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Authors: Lassaad Smirani

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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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Authors: Peter Jean-Paul, Shanaz Wahid

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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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Authors: Adam L. Yanagihara, Yong Seok Park

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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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Authors: Dandan Zhang

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Elucidating the original relationship between historical materialism and German historicism from the internal dimension of intellectual history has important theoretical significance for deep understanding and interpretation of the essential characteristics of historical materialism. German historicism contains the triple deduction of scientific historicism, historical relativism, and vitalism. The historicism of science argues for its historical status as science in the name of objective, systematic, and typical research methods, and procedural principles. Historical relativism places history under the specific historical background to study epistemological and methodological issues about the nature of human beings and the value of history. German historicism walks up to natural and cultural relativism on the basis of romanticism. Vitalism emphasizes intuition, will, and experience of life from individuals and places history on the ontology of organic life and vitality. Historical materialism and German historicism have a theoretical relationship in the genetic field. The former criticizes and surpasses the latter. Meanwhile, in the evolution of German historicism, the differences between historical materialism with it are essential features of historical science.

Keywords: German historicism, scientific historicism, historical relativism, vitalism, historical materialism

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Authors: Javier Parra-Domínguez, Juan Manuel Corchado

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

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

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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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Authors: Maha Tichetti, Barzi Redouane, Selim Kanat

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

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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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Authors: Linda Boussaid, Farid Brahim Belaribi

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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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Authors: Yousef I. Salamin

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

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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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Authors: Mengjie Liu

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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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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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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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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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Authors: Siddharth Satishchandran, Brian Khumalo

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Humans are able to derive semantic content from syntactic and pragmatic sources. Multimodal evidence from signaling theory, which examines communication between individuals within and across species, suggests that non-human primates possess similar syntactic and pragmatic capabilities. However, the extent remains unknown because primate pragmatics are relatively under-examined. Our paper reviews research within communication theory amongst non-human primates to understand current theoretical trends. We examine evidence for primate pragmatic capacities through observational, experimental, and theoretical work on gestures. Given fragmented theoretical perspectives, we provide a unified framework of communication for future research that contextualizes the available research under code biology. To achieve this, we rely on biological semiotics (biosemiotics), the philosophy of biology investigating prelinguistic meaning-making as a function of signs and codes. We close by discussing areas of potential research for studying gestural pragmatics amongst non-human primates, particularly chimpanzees (Pan troglodytes), Diana monkeys (Cercopithecus diana), and other potential candidates.

Keywords: pragmatics, non-human primates, gestural communication, biological semiotics

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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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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

Procedia PDF Downloads 303