Search results for: TD-DFT calculations

Authors: Sarah Iaquinta, Christophe Blanquart, Elena Ishow, Sylvain Freour, Frederic Jacquemin, Shahram Khazaie

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Nanoparticles have recently emerged as a possible cancer treatment tool. Several formulations have been used to enhance the uptake of these nanoparticles by cancer cells and avoid their immediate clearance when administrated in vivo. Most of the previous studies focus on the investigation of the influence of the mechanical properties of the cell membrane and the particle. However, these studies do not account for the variation of adhesion and tension during the wrapping of the nanoparticle by the membrane. These couplings should be considered since the cell adapts to the interaction with the nanoparticle by, e.g., increasing the number of interactions (consequently leading to an increase of the cell membrane/nanoparticle adhesion) and by reorganizing its cytoskeleton, leading to the releasing of the tension of the cell membrane. The main contribution of this work is the proposal of a novel model for representing the cellular uptake of rigid circular nanoparticles based on an energetic model tailored to take into account the adaptation of the nanoparticle/cell membrane adhesion and of the membrane stress during wrapping. Several coupling models using sigmoidal functions are considered and compared. The study calculations revealed that the results considering constant parameters underestimated the final wrapping degree of the particle by up to 50%.

Keywords: adhesion, cellular adaptation, cellular uptake, mechanical properties, tension

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Authors: Mary L. G. S. Senna, Afonso R. Aquino

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The development of tourism causes negative impacts on the environment. It is in this context, through the Ecological Footprint (EF) method that this study aimed to characterize the impacts of ecotourism on the community of Mateiros, Jalapão, Brazil. The EF, which consisted in its original a method to construct a land use matrix, considering some major categories of human consumption such as food, housing, transportation, consumer goods and services, and six other categories from the main land use which are divided into the topics: land use, degraded environment, gardens, fertile land, pasture and forests protected by the government. The main objective of this index is to calculate the land area required for the production and maintenance of goods and services consumed by a community. The field research was conducted throughout the year of 2014 until July 2015. After the calculations of each category, these components were added according to the presented method in order to determine the annual EF of the tourism sector in Mateiros. The results show that the EF resulting from tourism in Mateiros is 2,194.22 hectares of land required for tourism activities in the region. The EF of tourism was considered high, nevertheless, if it is added the total of hectares needed annually for tourism activities, the result found would be 2,194.22 hectares needed to absorb the CO₂ emissions generated in the region directly from the tourism sector.

Keywords: sustainable tourism, tourism ecological footprint, Jalapão/TO/Brazil

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Authors: Aram Yakoby, Yossef H. Hatzor, Shmulik Pinkert

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This work presents an applied engineering method for evaluating the stability of underground openings under conditions of uncertainty. The developed method is demonstrated by a comprehensive parametric study on a case of large-diameter vertical borehole stability analysis, with uncertainties regarding the in-situ stress distribution. To this aim, a safety factor analysis is performed for the stability of both supported and unsupported boreholes. In the analysis, we used analytic geomechanical calculations and advanced numerical modeling to evaluate the estimated stress field. In addition, the work presents the development of a boundary condition for the numerical model that fits the nature of the problem and yields excellent accuracy. The borehole stability analysis is studied in terms of (1) the stress ratio in the vertical and horizontal directions, (2) the mechanical properties and geometry of the support system, and (3) the parametric sensitivity. The method's results are studied in light of a real case study of an underground waste disposal site. The conclusions of this study focus on the developed method for capturing the parametric uncertainty, the definition of critical geological depths, the criteria for implementing structural support, and the effectiveness of further in-situ investigations.

Keywords: borehole stability, in-situ stress, parametric study, factor of safety

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Authors: Faranak Felfeliyan, Parvaneh Shokrani, Maryam Atarod

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Introduction Using electron beam is widespread in radiotherapy. The main criteria in radiation therapy is to irradiate the tumor volume with maximum prescribed dose and minimum dose to vital organs around it. Using abutting fields is common in radiotherapy. The main problem in using abutting fields is dose inhomogeneity in the junction region. Electron beam divergence and lateral scattering may lead to hot and cold spots in the junction region. One solution for this problem is using of a spoiler to broaden the penumbra and uniform dose in the junction region. The goal of this research was to compare titanium and aluminum effects as a spoiler for dose uniformity achievement in the junction region of oblique electron fields with Monte Carlo simulation. Dose uniformity in the junction region depends on density, scattering power, thickness of the spoiler and the angle between two fields. Materials and Methods In this study, Monte Carlo model of Siemens Primus linear accelerator was simulated for a 5 MeV nominal energy electron beam using manufacture provided specifications. BEAMnrc and EGSnrc user code were used to simulate the treatment head in electron mode (simulation of beam model). The resulting phase space file was used as a source for dose calculations for 10×10 cm2 field size at SSD=100 cm in a 30×30×45 cm3 water phantom using DOSXYZnrc user code (dose calculations). An automatic MP3-M water phantom tank, MEPHYSTO mc2 software platform and a Semi-Flex Chamber-31010 with sensitive vol­ume of 0.125 cm3 (PTW, Freiburg, Germany) were used for dose distribution measurements. Moreover, the electron field size was 10×10 cm2 and SSD=100 cm. Validation of devel­oped beam model was done by comparing the measured and calculated depth and lateral dose distributions (verification of electron beam model). Simulation of spoilers (using SLAB compo­nent module) placed at the end of the electron applicator, was done using previously vali­dated phase space file for a 5 MeV nominal energy and 10×10 cm2 field size (simulation of spoiler). An in-house routine was developed in order to calculate the combined isodose curves re­sulting from the two simulated abutting fields (calculation of dose distribution in abutting electron fields). Results Verification of the developed 5.9 MeV elec­tron beam model was done by comparing the calculated and measured dose distributions. The maximum percentage difference between calculated and measured PDD was 1%, except for the build-up region in which the difference was 2%. The difference between calculated and measured profile was 2% at the edges of the field and less than 1% in other regions. The effect of PMMA, aluminum, titanium and chromium in dose uniformity achievement in abutting normal electron fields with equivalent thicknesses to 5mm PMMA was evaluated. Comparing R90 and uniformity index of different materials, aluminum was chosen as the optimum spoiler. Titanium has the maximum surface dose. Thus, aluminum and titanium had been chosen to use for dose uniformity achievement in oblique electron fields. Using the optimum beam spoiler, junction dose decreased from 160% to 110% for 15 degrees, from 180% to 120% for 30 degrees, from 160% to 120% for 45 degrees and from 180% to 100% for 60 degrees oblique abutting fields. Using Titanium spoiler, junction dose decreased from 160% to 120% for 15 degrees, 180% to 120% for 30 degrees, 160% to 120% for 45 degrees and 180% to 110% for 60 degrees. In addition, penumbra width for 15 degrees, without spoiler in the surface was 10 mm and was increased to 15.5 mm with titanium spoiler. For 30 degrees, from 9 mm to 15 mm, for 45 degrees from 4 mm to 6 mm and for 60 degrees, from 5 mm to 8 mm. Conclusion Using spoilers, penumbra width at the surface increased, size and depth of hot spots was decreased and dose homogeneity improved at the junc­tion of abutting electron fields. Dose at the junction region of abutting oblique fields was improved significantly by using spoiler. Maximum dose at the junction region for 15⁰, 30⁰, 45⁰ and 60⁰ was decreased about 40%, 60%, 40% and 70% respectively for Titanium and about 50%, 60%, 40% and 80% for Aluminum. Considering significantly decrease in maximum dose using titanium spoiler, unfortunately, dose distribution in the junction region was not decreased less than 110%.

Keywords: abutting fields, electron beam, radiation therapy, spoilers

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Authors: Sue-Yi Chen, Wei-Chun Hsu, Jon-Yiew Gan

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Si-based double-junction tandem solar cells have become a popular research topic because of the advantages of low manufacturing cost and high energy conversion efficiency. However, there is no set of calculations to select the appropriate top cell materials. Therefore, this paper will propose a simple but practical selection method. First of all, we calculate the S-Q limit and explain the reasons for developing tandem solar cells. Secondly, we calculate the theoretical energy conversion efficiency of the double-junction tandem solar cells while combining the commercial monocrystalline Si and materials' practical efficiency to consider the actual situation. Finally, we conservatively conclude that if considering 75% performance of the theoretical energy conversion efficiency of the top cell, the suitable bandgap energy range will fall between 1.38eV to 2.5eV. Besides, we also briefly describe some improvements of several proper materials, CZTS, CdSe, Cu2O, ZnTe, and CdS, hoping that future research can select and manufacture high-efficiency Si-based tandem solar cells based on this paper successfully. Most importantly, our calculation method is not limited to silicon solely. If other materials’ performances match or surpass silicon's ability in the future, researchers can also apply this set of deduction processes.

Keywords: high-efficiency solar cells, material selection, Si-based double-junction solar cells, Tandem solar cells, photovoltaics.

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Authors: Ashkan Vatani, Peter Woodfield, Nam-Trung Nguyen, Dzung Dao

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Thermomagnetic convection of a ferrofluid flow induced by the non-uniform magnetic field around a current-carrying wire was theoretically analyzed and experimentally tested. To show this phenomenon, the temperature rise of a hot wire, immersed in DIW and Ferrofluid, as a result of joule heating has been measured using a transient hot-wire technique. When current is applied to the wire, a temperature gradient is imposed on the magnetic fluid resulting in non-uniform magnetic susceptibility of the ferrofluid that results in a non-uniform magnetic body force which makes the ferrofluid flow as a bulk suspension. For the case of the wire immersed in DIW, free convection is the only means of cooling, while for the case of ferrofluid a combination of both free convection and thermomagnetic convection is expected to enhance the heat transfer from the wire beyond that of DIW. Experimental results at different temperatures and for a range of constant currents applied to the wire show that thermomagnetic convection becomes effective for the currents higher than 1.5A at all temperatures. It is observed that the onset of thermomagnetic convection is directly proportional to the current applied to the wire and that the thermomagnetic convection happens much faster than the free convection. Calculations show that a 35% enhancement in heat transfer can be expected for the ferrofluid compared to DIW, for a 3A current applied to the wire.

Keywords: cooling, ferrofluid, thermomagnetic convection, magnetic field

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Authors: Amel Souidi, S. Bentata, B. Bouadjemi, T. Lantri, Z. Aziz

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Perovskite materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, we have investigated the structural, electronic and magnetic properties of double perovskites Ba2MnXO6 with X= Mo and W by using the full-potential linearized augmented plane wave (FP-LAPW) method based on Density Functional Theory (DFT) [1, 2] as implemented in the WIEN2K [3] code. The interchange-correlation potential was included through the generalized gradient approximation (GGA) [4] as well as taking into account the on-site coulomb repulsive interaction in (GGA+U) approach. We have analyzed the structural parameters, charge and spin densities, total and partial densities of states. The results show that the materials crystallize in the 225 space group (Fm-3m) and have a lattice parameter of about 7.97 Å and 7.95 Å for Ba2MnMoO6 and Ba2MnWO6, respectively. The band structures reveal a metallic ferromagnetic (FM) ground state in Ba2MnMoO6 and half-metallic (HM) ferromagnetic (FM) ground state in the Ba2MnWO6 compound, with total magnetic moment equal 2.9951μB (Ba2MnMoO6 ) and 4.0001μB (Ba2MnWO6 ). The GGA+U calculations predict an energy gap in the spin-up bands in Ba2MnWO6. So we estimate that this material with HM-FM nature implies a promising application in spin-electronics technology.

Keywords: double perovskites, electronic structure, first-principles, semiconductors

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Authors: Ali Yasin, Ali Kamran, Muhammad Safdar

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In order to reduce the hefty cost involved in terms of time and project cost, the development and application of advanced numerical tools to address the burn-back analysis problem in solid rocket motor design and development is the need of time. Several advanced numerical schemes have been developed in recent times, but their usage in the design of propellant grain of solid rocket motors is very rare. In this paper, an advanced numerical technique named the Level-Set method has been utilized for the burn-back analysis of star grain to study the effect of geometrical parameters on ballistic performance indicators such as solid loading, neutrality, and sliver percentage. In the level set technique, simple finite difference methods may fail quickly and require more sophisticated non-oscillatory schemes for feasible long-time simulation. For internal ballistic calculations, a simplified equilibrium pressure method is utilized. Preliminary results of the operative conditions, for all the combustion time, of star grain burn-back using level set techniques are compared with published results using CAD technique to test the developed numerical model.

Keywords: solid rocket motor, internal ballistic, level-set technique, star grain

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Authors: Harmel Meriem

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The optoelectronic properties and high power conversion efficiency make lead halide perovskites ideal material for solar cell applications. However, the toxic nature of lead and the instability of organic cation are the two key challenges in the emerging perovskite solar cells. To overcome these challenges, we present our study about finding potential alternatives to lead in the form of A2BX6 perovskite using the first principles DFT-based calculations. The highly accurate modified Becke Johnson (mBJ) and hybrid functional (HSE06) have been used to investigate the Main Document Click here to view linked References to optoelectronic and thermoelectric properties of A2PdBr6 (A = K, Rb, and Cs) perovskite. The results indicate that different A-cations in A2PdBr6 can significantly alter their electronic and optical properties. Calculated band structures indicate semiconducting nature, with band gap values of 1.84, 1.53, and 1.54 eV for K2PdBr6, Rb2PdBr6, and Cs2PdBr6, respectively. We find strong optical absorption in the visible region with small effective masses for A2PdBr6. The ideal band gap and optimum light absorption suggest Rb2PdBr6 and Cs2PdBr6 potential candidates for the light absorption layer in perovskite solar cells. Additionally.

Keywords: soler cell, double perovskite, optoelectronic properties, ab-inotio study

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Authors: Y. Chiang, J. R. Wang, J. H. Yang, Y. S. Tseng, C. Shih, S. W. Chen

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Kuosheng nuclear power plant (NPP) is a BWR/6 plant in Taiwan. There is more concern for the safety of Spent Fuel Pools (SFPs) in Taiwan after Fukushima event. In order to estimate the safety of Kuosheng NPP SFP, by using MELCOR2.1 and SNAP, the safety analysis of Kuosheng NPP SFP was performed combined with the mitigation strategy of NEI 06-12 report. There were several steps in this research. First, the Kuosheng NPP SFP models were established by MELCOR2.1/SNAP. Second, the Station Blackout (SBO) analysis of Kuosheng SFP was done by TRACE and MELCOR under the cooling system failure condition. The results showed that the calculations of MELCOR and TRACE were very similar in this case. Second, the mitigation strategy analysis was done with the MELCOR model by following the NEI 06-12 report. The results showed the effectiveness of NEI 06-12 strategy in Kuosheng NPP SFP. Finally, a sensitivity study of SFP quenching was done to check the differences of different water injection time and the phenomena during the quenching. The results showed that if the cladding temperature was over 1600 K, the water injection may have chance to cause the accident more severe with more hydrogen generation. It was because of the oxidation heat and the “Breakaway” effect of the zirconium-water reaction. An animation model built by SNAP was also shown in this study.

Keywords: MELCOR, SNAP, spent fuel pool, quenching

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Authors: Santosh Kumar Suman, Vinod Kumar Giri

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The goal of this paper is to outline a speed controller of a DC motor by choice of a PID parameters utilizing genetic algorithms (GAs), the DC motor is extensively utilized as a part of numerous applications such as steel plants, electric trains, cranes and a great deal more. DC motor could be represented by a nonlinear model when nonlinearities such as attractive dissemination are considered. To provide effective control, nonlinearities and uncertainties in the model must be taken into account in the control design. The DC motor is considered as third order system. Objective of this paper three type of tuning techniques for PID parameter. In this paper, an independently energized DC motor utilizing MATLAB displaying, has been outlined whose velocity might be examined utilizing the Proportional, Integral, Derivative (KP, KI , KD) addition of the PID controller. Since, established controllers PID are neglecting to control the drive when weight parameters be likewise changed. The principle point of this paper is to dissect the execution of optimization techniques viz. The Genetic Algorithm (GA) for improve PID controllers parameters for velocity control of DC motor and list their points of interest over the traditional tuning strategies. The outcomes got from GA calculations were contrasted and that got from traditional technique. It was found that the optimization techniques beat customary tuning practices of ordinary PID controllers.

Keywords: DC motor, PID controller, optimization techniques, genetic algorithm (GA), objective function, IAE

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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: Juan Xia, Jiaxu Yan, Ze Xiang Shen

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The tuneable interlayer interactions in two-dimensional (2D) transition metal dichlcogenides (TMDs) offer an exciting platform for exploring new physics and applications by material variety, thickness, stacking sequence, electromagnetic filed, and stress/strain. Compared with the five methods mentioned above, high pressure is a clean and powerful tool to induce dramatic changes in lattice parameters and physical properties for 2D TMD materials. For instance, high pressure can strengthen the van der Waals interactions along c-axis and shorten the covalent bonds in atomic plane, leading to the typical first-order structural transition (2Hc to 2Ha for MoS2), or metallization. In particular, in the case of WTe₂, its unique symmetry endows the significant anisotropy and the corresponding unexpected properties including the giant magnetoresistance, pressure-induced superconductivity and Weyl semimetal states. Upon increasing pressure, the Raman peaks for WTe₂ at ~120 cm⁻¹, are gradually red-shifted and totally suppressed above 10 GPa, attributed to the possible structural instability of orthorhombic Td phase under high pressure and phase transition to a new monoclinic T' phase with inversion symmetry. Distinct electronic structures near Fermi level between the Td and T' phases may pave a feasible way to achieve the Weyl state tuning in one material without doping.

Keywords: 2D TMDs, electronic property, high pressure, first-principles calculations

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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: L. Grinis

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Turbulent flow in complex geometries receives considerable attention due to its importance in many engineering applications. It has been the subject of interest for many researchers. Some of these interests include the design of storm water channels. The design of these channels requires testing through physical models. The main practical limitation of physical models is the so called “scale effect”, that is, the fact that in many cases only primary physical mechanisms can be correctly represented, while secondary mechanisms are often distorted. These observations form the basis of our study, which centered on problems associated with the design of storm water channels near the Dead Sea, in Israel. To help reach a final design decision we used different physical models. Our research showed good coincidence with the results of laboratory tests and theoretical calculations, and allowed us to study different effects of fluid flow in an open channel. We determined that problems of this nature cannot be solved only by means of theoretical calculation and computer simulation. This study demonstrates the use of physical models to help resolve very complicated problems of fluid flow through baffles and similar structures. The study applies these models and observations to different construction and multiphase water flows, among them, those that include sand and stone particles, a significant attempt to bring to the testing laboratory a closer association with reality.

Keywords: open channel, physical modeling, baffles, turbulent flow

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Authors: Desmond Adair, Kairat Ismailov, Martin Jaeger

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Modelling of Timoshenko beams on elastic foundations has been widely used in the analysis of buildings, geotechnical problems, and, railway and aerospace structures. For the elastic foundation, the most widely used models are one-parameter mechanical models or two-parameter models to include continuity and cohesion of typical foundations, with the two-parameter usually considered the better of the two. Knowledge of free vibration characteristics of beams on an elastic foundation is considered necessary for optimal design solutions in many engineering applications, and in this work, the efficient and accurate variational iteration method is developed and used to calculate natural frequencies of a Timoshenko beam on a two-parameter foundation. The variational iteration method is a technique capable of dealing with some linear and non-linear problems in an easy and efficient way. The calculations are compared with those using a finite-element method and other analytical solutions, and it is shown that the results are accurate and are obtained efficiently. It is found that the effect of the presence of the two-parameter foundation is to increase the beam’s natural frequencies and this is thought to be because of the shear-layer stiffness, which has an effect on the elastic stiffness. By setting the two-parameter model’s stiffness parameter to zero, it is possible to obtain a one-parameter foundation model, and so, comparison between the two foundation models is also made.

Keywords: Timoshenko beam, variational iteration method, two-parameter elastic foundation model

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Authors: P. Nafisi Poor, P. Javid

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Over the past few years, the idea of adaptive buildings and specifically, adaptive building energy management systems (ABEMS) has become popular. Well-performed management in terms of energy is to create a balance between energy consumption and user comfort; therefore, in new energy management models, efficient energy consumption is not the sole factor and the user's comfortability is also considered in the calculations. One of the main ways of measuring this factor is by analyzing user feedback on the conditions to understand whether they are satisfied with conditions or not. This paper provides a comprehensive review of recent approaches towards energy management systems based on users' feedbacks and subsequently performs a comparison between them premised upon their efficiency and accuracy to understand which approaches were more accurate and which ones resulted in a more efficient way of minimizing energy consumption while maintaining users' comfortability. It was concluded that the highest accuracy rate among the presented works was 95% accuracy in determining satisfaction and up to 51.08% energy savings can be achieved without disturbing user’s comfort. Considering the growing interest in designing and developing adaptive buildings, these studies can support diverse inquiries about this subject and can be used as a resource to support studies and researches towards efficient energy consumption while maintaining the comfortability of users.

Keywords: adaptive buildings, energy efficiency, intelligent buildings, user comfortability

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Authors: Nicolae Daniel Stoica, Ion Mierlus Mazilu

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This work is one of numerical research and aims to address the issue of the design of new buildings in a 3D location of existing buildings. In today's continuous development and congestion of urban centers is a big question about the influence of the new buildings on an already existent vicinity site. Thus, in this study, we tried to focus on how existent buildings may be affected by any newly constructed buildings and in how far this influence is really decreased. The problem of modeling the influence of interaction between buildings is not simple in any area in the world, and neither in Romania. Unfortunately, most often the designers not done calculations that can determine how close to reality these 3D influences nor the simplified method and the more superior methods. In the most literature making a "shield" (the pilots or molded walls) is absolutely sufficient to stop the influence between the buildings, and so often the soil under the structure is ignored in the calculation models. The main causes for which the soil is neglected in the analysis are related to the complexity modeling of interaction between soil and structure. In this paper, based on a new simple but efficient methodology we tried to determine for a lot of study cases the influence, in terms of assessing the interaction land structure on the behavior of structures that influence a new building on an existing one. The study covers additional subsidence that may occur during the execution of new works and after its completion. It also highlighted the efforts diagrams and deflections in the soil for both the original case and the final stage. This is necessary to see to what extent the expected impact of the new building on existing areas.

Keywords: soil, structure, interaction, piles, earthquakes

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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: Soraya Abtouche, Zeyneb Ghoualem, Syrine Daoudi, Lina Ouldmohamed, Xavier Assfeld

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This work reports density functional theory calculations of the optimized geometries, molecular reactivity, energy gap,and thermodynamic properties of the free base (H2P) and their Zn (II) metallated (ZnP), bearing one, two, or three carboxylic acid groups using the hybrid functional B3LYP, Cam-B3lYP, wb97xd with 6-31G(d,p) basis sets. When donating groups are attached to the molecular dye, the bond lengths are slightly decreased, which is important for the easy transfer of an electron from donating to the accepting group. For all dyes, the highest occupied molecular orbital/lowest occupied molecular orbital analysis results in positive outcomes upon electron injection to the semiconductor and subsequent dye regeneration by the electrolyte. The ionization potential increases with increasing conjugation; therefore, the compound dye attached to one carboxylic acid group has the highest ionization potential. The results show higher efficiencies of those sensitized with ZnP. These results have been explained, taking into account the electronic character of the metal ion, which acts as a mediator in the injection step, and, on the other hand, considering the number of anchoring groups to which it binds to the surface of TiO2.

Keywords: DSSC, porphyrin, TD-DFT, electronic properties, donor-acceptor groups

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Authors: Amir AlAmeeri, Mohamed Ibrahim

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Various data points are constantly being measured in the production system, and due to the nature of the wells, these data points, such as pressure, temperature, water cut, etc.., fluctuations are constant, which requires high frequency monitoring and collection. It is a very difficult task to analyze these parameters manually using spreadsheets and email. An automated system greatly enhances efficiency, reduce errors, the need for constant emails which take up disk space, and frees up time for the operator to perform other critical tasks. Various production data is being recorded in an oil field, and this huge volume of data can be seen as irrelevant to some, especially when viewed on its own with no context. In order to fully utilize all this information, it needs to be properly collected, verified and stored in one common place and analyzed for surveillance and monitoring purposes. This paper describes how data is recorded by different parties and departments in the field, and verified numerous times as it is being loaded into a repository. Once it is loaded, a final check is done before being entered into a production monitoring system. Once all this is collected, various calculations are performed to report allocated production. Calculated production data is used to report field production automatically. It is also used to monitor well and surface facility performance. Engineers can use this for their studies and analyses to ensure field is performing as it should be, predict and forecast production, and monitor any changes in wells that could affect field performance.

Keywords: automation, oil production, Cheleken, exploration and production (E&P), Caspian Sea, allocation, forecast

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Authors: M. Mert, M. T. Ozkan

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Pile load tests should be applied to check the bearing capacity calculations and to determine the settlement of the pile corresponding to test load. Strain gauges can be installed into pile in order to determine the shaft resistance of the piles for every soil layer respectively. Detailed results can be obtained by means of strain gauges placed at certain levels into test piles. In the scope of this study, pile load test data obtained from two different projects are examined.  Instrumented static pile load tests were applied on totally 7 test bored piles of different diameters (80 cm, 150 cm, and 200 cm) and different lengths (between 30-76 m) in two different project site. Settlement analysis of test piles is done by using some of load transfer methods and finite element method. Plaxis 3D which is a three-dimensional finite element program is also used for settlement analysis of the test piles. In this study, firstly bearing capacity of test piles are determined and compared with strain gauge data which is required for settlement analysis. Then, settlement values of the test piles are estimated by using load transfer methods developed in recent years and finite element method. The aim of this study is to show similarities and differences between the results obtained from settlement analysis methods and instrumented pile load tests.

Keywords: failure, finite element method, monitoring and instrumentation, pile, settlement

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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

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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Authors: Bouharati Lokman, Bouharati Imen, Bouharati Khaoula, Bouharati Oussama, Bouharati Saddek

Abstract:

Ionizing radiation exposure is an established cancer risk factor. Compared to other common environmental carcinogens, it is relatively easy to determine organ-specific radiation dose and, as a result, radiation dose-response relationships tend to be highly quantified. Nevertheless, there can be considerable uncertainty about questions of radiation-related cancer risk as they apply to risk protection and public policy, and the interpretations of interested parties can differ from one person to another. Examples of tools used in the analysis of the risk of developing cancer due to radiation are characterized by uncertainty. These uncertainties are related to the history of exposure and different assumptions involved in the calculation. We believe that the results of statistical calculations are characterized by uncertainty and imprecision. Having regard to the physiological variation from one person to another. In this study, we develop a tool based on fuzzy logic inference. As fuzzy logic deals with imprecise and uncertain, its application in this area is adequate. We propose a fuzzy system with three input variables (age, sex and body attainable cancer). The output variable expresses the risk of infringement rate of each organ. A base rule is established from recorded actual data. After successful simulation, this will instantly predict the risk of infringement rate of each body following chronic exposure to 0.1 Gy.

Keywords: radiation exposure, cancer, modeling, fuzzy logic

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Authors: Justyna Rybicka, Ashutosh Tiwari, Shane Enticott

Abstract:

In the age of automation and computation aiding manufacturing, it is clear that manufacturing systems have become more complex than ever before. Although technological advances provide the capability to gain more value with fewer resources, sometimes utilisation of the manufacturing capabilities available to organisations is difficult to achieve. Flexible manufacturing systems (FMS) provide a unique capability to manufacturing organisations where there is a need for product range diversification by providing line efficiency through production flexibility. This is very valuable in trend driven production set-ups or niche volume production requirements. Although FMS provides flexible and efficient facilities, its optimal set-up is key in achieving production performance. As many variables are interlinked due to the flexibility provided by the FMS, analytical calculations are not always sufficient to predict the FMS’ performance. Simulation modelling is capable of capturing the complexity and constraints associated with FMS. This paper demonstrates how discrete event simulation (DES) can address complexity in an FMS to optimise the production line performance. A case study of an automotive FMS is presented. The DES model demonstrates different configuration options depending on prioritising objectives: utilisation and throughput. Additionally, this paper provides insight into understanding the impact of system set-up constraints on the FMS performance and demonstrates the exploration into the optimal production set-up.

Keywords: discrete event simulation, flexible manufacturing system, capacity performance, automotive

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Authors: Nyaris Pambudiyatno, Asto Buditjahjanto, Eppy Yundra, Arie Wardhono, Eko Hariadi

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Vocational education is part of the national education system that is prepared to produce graduates who have the skills and knowledge according to the needs and requirements required by the job. Vocational Education is a secondary education that prepares students to work in a particular field. The purpose of this study was to analyze and find out the effect of industrial work practice experience and career information on work readiness through work motivation. This type of research is causal research with a quantitative approach. The population in this study was 359 cadets of Aviation Polytechnic Surabaya. While the number of samples calculates using slovin calculations obtained by 189 cadets of Surabaya Aviation Polytechnic. The type of data used is quantitative data with the primary data source. Data collection techniques are by distributing questionnaires. Analysis of this study is with Lisrel. The findings prove that: (1) Industrial Work Experience experience has a positive and significant effect on work motivation; (2) Industrial Work Experience has a positive and significant impact on work readiness; (3) Career information has a positive and significant effect on job readiness; (4) Career information has a positive and significant impact on job readiness; Dan (5) Work motivation has a positive and significant effect on work readiness.

Keywords: career information, increase work readiness, industrial work experience, work motivation

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Authors: Fuyuan Ma, Ying Wang, Xin Wang

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Social networks have become breeding grounds for the rapid spread of rumors and malicious information, posing threats to societal stability and causing significant public harm. Existing research focuses on simulating the spread of information and its impact on users through propagation dynamics and applies methods such as greedy approximation strategies to approximate the optimal control solution at the global scale. However, the greedy strategy at the global scale may fall into locally optimal solutions, and the approximate simulation of information spread may accumulate more errors. Therefore, we propose a multi-scale control model for network group behavior, introducing individual and group scales on top of the greedy strategy’s global scale. At the individual scale, we calculate the propagation influence of nodes based on their structural attributes to alleviate the issue of local optimality. At the group scale, we conduct precise propagation simulations to avoid introducing cumulative errors from approximate calculations without increasing computational costs. Experimental results on three real-world datasets demonstrate the effectiveness of our proposed multi-scale model in controlling network group behavior.

Keywords: influence blocking maximization, competitive linear threshold model, social networks, network group behavior

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Authors: Manoj K. Sharma, Neha Grover

Abstract:

Dynamical cluster decay model (DCM) is applied to study the decay mechanism of 118Xe* nucleus in reference to recent data on 28Si + 90Zr → 118Xe* reaction, as an extension of our previous work on the dynamics of 112Xe* nucleus. It is relevant to mention here that DCM is based on collective clusterization approach, where emission probability of different decay paths such as evaporation residue (ER), intermediate mass fragments (IMF) and fission etc. is worked out on parallel scale. Calculations have been done over a wide range of center of mass energies with Ec.m. = 65 - 92 MeV. The evaporation residue (ER) cross-sections of 118Xe* compound nucleus are fitted in reference to available data, using spherical and quadrupole (β2) deformed choice of decaying fragments within the optimum orientations approach. It may be noted that our calculated cross-sections find decent agreement with experimental data and hence provide an opportunity to analyze the exclusive role of deformations in view of fragmentation behavior of 118Xe* nucleus. The possible contribution of IMF fragments is worked out and an extensive effort is being made to analyze the role of excitation energy, angular momentum, diffuseness parameter and level density parameter to have better understanding of the decay patterns governed in the dynamics of 28Si + 90Zr → 118Xe* reaction.

Keywords: cross-sections, deformations, fragmentation, angular momentum

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Authors: Moumita Sit, Chaitali Ray

Abstract:

The present article deals with the free vibration analysis of hybrid laminated composite structures with initial stresses developed in the laminates. Generally initial stresses may be developed in the laminates by temperature and moisture effect. In this study, an eight noded isoparametric plate bending element has been used for the finite element analysis of composite plates. A numerical model has been developed to assess the geometric nonlinear response of composite plates based on higher order shear deformation theory (HSDT) considering the Green–Lagrange type nonlinearity. A computer code based on finite element method (FEM) has also been developed in MATLAB to perform the numerical calculations. To validate the accuracy of the proposed numerical model, the results obtained from the present study are compared with those available in published literature. Effects of the side to thickness ratio, different boundary conditions and initial stresses on the natural frequency of composite plates have been studied. The free vibration analysis of a hollow stiffened hybrid laminated panel has also been carried out considering initial stresses and presented as case study.

Keywords: geometric nonlinearity, higher order shear deformation theory (HSDT), hybrid composite laminate, the initial stress

Procedia PDF Downloads 150