Search results for: computational chemistry

Authors: Bachir Belmadani, Rachid Taleb, Zinelaabidine Boudjema, Adil Yahdou

Abstract:

Carrier-based methods have been used widely for switching of multilevel inverters due to their simplicity, flexibility and reduced computational requirements compared to space vector modulation (SVM). This paper focuses on Multicarrier Sinusoidal Pulse Width Modulation (MCSPWM) strategy for the three phase Five-Level Flying Capacitor Inverter (5LFCI). The inverter is simulated for Induction Motor (IM) load and Total Harmonic Distortion (THD) for output waveforms is observed for different controlling schemes.

Keywords: flying capacitor inverter, multicarrier sinusoidal pulse width modulation, space vector modulation, total harmonic distortion, induction motor

Procedia PDF Downloads 406

Authors: O. Baghriche, A. Zertal, C. Pulgarin, J. Kiwi, R. Sanjines

Abstract:

High-Power Impulse Magnetron Sputtering (HIPIMS) is a technology that belongs to the field of Ionized PVD of thin films. This study shows the first complete report on ultrathin TiO2/Ag nano-particulate films sputtered by highly ionized pulsed plasma magnetron sputtering (HIPIMS) leading to fast bacterial loss of viability. The Ag and the TiO2/Ag sputtered films induced complete Escherichia coli inactivation in the dark, which was not observed in the case of TiO2. When Ag was present, the bacterial inactivation was accelerated under low intensity solar simulated light and this has implications for a potential for a practical technology. The design, preparation, testing and surface characterization of these innovative films are described in this study. The HIPIMS sputtered composite films present an appreciable savings in metals compared to films obtained by conventional sputtering methods. HIPIMS sputtering induces a strong interaction with the rugous polyester 3-D structure due to the higher fraction of the Ag-ions (M+) attained in the magnetron chamber. The immiscibility of Ag and TiO2 in the TiO2/Ag films is shown by High Angular Dark Field (HAADF) microscopy. The ionization degree of the film forming species is significantly increased and film growth is assisted by an intense ion flux. Reports have revealed the significant enhancement of the film properties as the HIPIMS technology is used. However, a decrease of the deposition rate, as compared to the conventional DC magnetron sputtering Pulsed (DCMSP) process is commonly observed during HIPIMS.

Keywords: E. coli, HIPIMS, inactivation bacterial, sputtering

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Authors: P. Mirahmadpour, M. H. Banitaba, D. Nematollahi

Abstract:

The chemistry of coordination polymers in recent years has grown exponentially not only because of their interesting architectures but also due to their various technical applications in many fields including ion exchange, chemical catalysis, small molecule separations, and drug release. The use of bridging ligands for the controlled self-assembly of one, two or three dimensional metallo-supramolecular species is the subject of serious study in last decade. Numerous different synthetic methods have been offered for the preparation of coordination polymers such as (a) diffusion from the gas phase, (b) slow diffusion of the reactants into a polymeric matrix, (c) evaporation of the solvent at ambient or reduced temperatures, (d) temperature controlled cooling, (e) precipitation or recrystallisation from a mixture of solvents and (f) hydrothermal synthesis. The electrosynthetic process suggested several advantages over conventional approaches. A general advantage of electrochemical synthesis is that it allows synthesis under milder conditions than typical solvothermal or microwave synthesis. In this work we have introduced a simple electrochemical method for growing metal coordination polymers based on copper with a flexible 2,2’-thiodiacetic acid (TDA) and rigid 1,2,4,5-benzenetetracarboxylate (BTC) ligands. The structure of coordination polymers were characterized by scanning electron microscopy (SEM), X-ray powder diffraction (XRD), elemental analysis, thermal gravimetric (TG) and differential thermal analyses (DTA). The single-crystal X-ray diffraction analysis revealed that different conformations of the ligands and different coordination modes of the carboxylate group as well as different coordination geometries of the copper atoms. Electrochemical synthesis of coordination polymers has different advantages such as faster synthesis at lower temperature in compare with conventional chemical methods and crystallization of desired materials in a single synthetic step.

Keywords: 1, 2, 4, 5-benzenetetracarboxylate, coordination polymer, copper, 2, 2’-thiodiacetic acid

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Authors: Vanessa G. P. Severino, JOÃO Gabriel M. Junqueira, Michelle N. G. do Nascimento, Francisco W. B. Aquino, João B. Fernandes, Ana P. Terezan

Abstract:

The scientific interest in analyzing VOCs represents a significant modern research field as a result of importance in most branches of the present life and industry. Therefore it is extremely important to investigate, identify and isolate volatile substances, since they can be used in different areas, such as food, medicine, cosmetics, perfumery, aromatherapy, pesticides, repellents and other household products through methods for extracting volatile constituents, such as solid phase microextraction (SPME), hydrodistillation (HD), solvent extraction (SE), Soxhlet extraction, supercritical fluid extraction (SFE), stream distillation (SD) and vacuum distillation (VD). The Chemometrics is an area of chemistry that uses statistical and mathematical tools for the planning and optimization of the experimental conditions, and to extract relevant chemical information multivariate chemical data. In this context, the focus of this work was the study of the chemical VOCs by SPME of the specie X. aromatica, in search of constituents that can be used in the industrial sector as well as in food, cosmetics and perfumery, since these areas industrial has a considerable role. In addition, by chemometric analysis, we sought to maximize the answers of this research, in order to search for the largest number of compounds. The investigation of flowers from X. aromatica in vitro and in alive mode proved consistent, but certain factors supposed influence the composition of metabolites, and the chemometric analysis strengthened the analysis. Thus, the study of the chemical composition of X. aromatica contributed to the VOCs knowledge of the species and a possible application.

Keywords: chemometrics, flowers, HS-SPME, Xylopia aromatica

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Authors: Indu Barwal, Shloka Thakur, Subhash C. Yadav

Abstract:

The plant virus capsid protein based nanoparticles are extensively studied for their application in biomedical research for development of nanomedicines and drug delivery systems. We have developed a chimeric drug delivery system by controlled in vitro assembly of separately bioconjugated fluorescent dye (as reporting molecule), folic acid (as receptor binding biomolecule for targeted delivery) and doxorubicin (as anticancer drug) using modified EDC NHS chemistry on heterologously overexpressed (E. coli) capsid proteins of cowpea chlorotic mottle virus (CCMV). This chimeric vehicle was further encapsidated on gold nanoparticles (20nm) coated with 5≠ thiolated DNA probe to neutralize the positive charge of capsid proteins. This facilitates the in vitro assembly of modified capsid subunits on the gold nanoparticles to develop chimeric GNPs encapsidated targeted drug delivery system. The bioconjugation of functionalities, number of functionality on capsid subunits as well as virus like nanoparticles, structural stability and in vitro assembly were confirmed by SDS PAGE, relative absorbance, MALDI TOF, ESI-MS, Circular dichroism, intrinsic tryptophan fluorescence, zeta particle size analyzer and TEM imaging. This vehicle was stable at pH 4.0 to 8.0 suitable for many organelles targeting. This in vitro assembled chimeric plant virus like particles could be suitable for ideal drug delivery vehicles for subcutaneous cancer treatment and could be further modified for other type of cancer treatment by conjugating other functionalities (targeting, drug) on capsids.

Keywords: chimeric drug delivery vehicles, bioconjugated plant, virus, capsid

Procedia PDF Downloads 490

Authors: Zachary Cooper-Baldock, Paulo E. Santos, Russell S. A. Brinkworth, Karl Sammut

Abstract:

In recent years, large unmanned underwater vehicles such as the Boeing Voyager and Anduril Ghost Shark have been developed. These vessels can be structured to contain onboard internal payload bays. These payload bays can serve a variety of purposes – including the launch and recovery (LAR) of smaller underwater vehicles. The LAR of smaller vessels is extremely important, as it enables transportation over greater distances, increased time on station, data transmission and operational safety. The larger vessel and its payload bay structure complicate the LAR of UUVs in contrast to static docks that are affixed to the seafloor, as they actively impact the local flow field. These flow field impacts require analysis to determine if UUV vessels can be safely launched and recovered inside the motherships. This research seeks to determine the hydrodynamic forces exerted on a vertically over-actuated, small, unmanned underwater vehicle (OUUV) during an internal LAR manoeuvre and compare this to an under-actuated vessel (UUUV). In this manoeuvre, the OUUV is navigated through the stern wake region of the larger vessel to a set point within the internal payload bay. The manoeuvre is simulated using ANSYS Fluent computational fluid dynamics models, covering the entire recovery of the OUUV and UUUV. The analysis of the OUUV is compared against the UUUV to determine the differences in the exerted forces. Of particular interest are the drag, pressure, turbulence and flow field effects exerted as the OUUV is driven inside the payload bay of the larger vessel. The hydrodynamic forces and flow field disturbances are used to determine the feasibility of making such an approach. From the simulations, it was determined that there was no significant detrimental physical forces, particularly with regard to turbulence. The flow field effects exerted by the OUUV are significant. The vertical thrusters exert significant wake structures, but their orientation ensures the wake effects are exerted below the UUV, minimising the impact. It was also seen that OUUV experiences higher drag forces compared to the UUUV, which will correlate to an increased energy expenditure. This investigation found no key indicators that recovery via a mothership payload bay was not feasible. The turbulence, drag and pressure phenomenon were of a similar magnitude to existing static and towed dock structures.

Keywords: underwater vehicles, submarine, autonomous underwater vehicles, AUV, computational fluid dynamics, flow fields, pressure, turbulence, drag

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Authors: Urbi Pal, Piyas Palit, Jitendra Mathur, Abhay Chaturvedi, Sandip Bhattacharya

Abstract:

The hot rolled slab lifting crane cable reel drum (CRD) failed due to failure of cable reel flat spring which are inside the cassette of CRD. CRD is used for the movement of tong cable. Stereoscopic observation revealed beach marks and Scanning Electron Microscopy showed striations confirming fatigue mode of failure. Chemical composition should be spring steel (Cr-Mo-V) as per IS 3431:1982 instead of C-Mn steel. To find out the reason of fatigue failure, the theoretical fatigue life of flat spiral spring has been calculated. The calculation of number of fatigue cycles included bending moment, maximum stress on the spring, ultimate tensile strength and alternative stress. The bending moment determination has been taken account with various parameters like Young’s Modulus, width, thickness, outer diameter, arbor diameter, pay out the length and angular deflection in rotations. With all the required data, the calculated fatigue life turned to be 10000 cycles, but the spring served 15000 cycles which clearly indicated beyond fatigue life usage. Different UTS values have been plotted with respect to the number of fatigue cycles and clearly showed that the increase in UTS by 40% increases fatigue life by 50%. The significance of higher UTS lied here, and higher UTS depends on modified chemistry with proper tempered martensite microstructure. This kind of failure can be easily avoided by changing the crane spring maintenance schedule from 2 years to 1.5 years considering 600 cycles per month. The plant has changed changing the schedule of cable reel spring and procured new flat reel spring made of 50CrV2 steel.

Keywords: cable reel spring, fatigue life, stress, spring steel

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Authors: Yurii Bloshko, Oksana Olar

Abstract:

This paper presents the analysis of 6 different classes of Petri nets: fuzzy Petri nets (FPN), generalized fuzzy Petri nets (GFPN), parameterized fuzzy Petri nets (PFPN), T2GFPN, flexible generalized fuzzy Petri nets (FGFPN), binary Petri nets (BPN). These classes were simulated in the special software PNeS® for the analysis of its pros and cons on the example of models which are dedicated to the decision-making process of passenger transport logistics. The paper includes the analysis of two approaches: when input values are filled with the experts’ knowledge; when fuzzy expectations represented by output values are added to the point. These approaches fulfill the possibilities of triples of functions which are replaced with different combinations of t-/s-norms.

Keywords: fuzzy petri net, intelligent computational techniques, knowledge representation, triangular norms

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Authors: Jaehwan Jung, Sung-Ah Kim

Abstract:

Building Information Modeling (BIM) provides project stakeholders with various information about property and geometry of entire component as a 3D object-based parametric building model. BIM represents a set of Information and solutions that are expected to improve collaborative work process and quality of the building design. To improve collaboration among project participants, the BIM model should provide the necessary information to remote participants in real time and manage the information in the process. The purpose of this paper is to propose a process model that can apply effective architectural design collaborative work process in architectural design education in BIM-Cloud environment.

Keywords: BIM, cloud computing, collaborative design, digital design education

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Authors: D. K. Rao, M. G. M. Khan, K. G. Reddy

Abstract:

The focus of this paper is to develop a technique of solving a combined problem of determining Optimum Strata Boundaries (OSB) and Optimum Sample Size (OSS) of each stratum, when the population understudy is skewed and the study variable has a Pareto frequency distribution. The problem of determining the OSB is formulated as a Mathematical Programming Problem (MPP) which is then solved by dynamic programming technique. A numerical example is presented to illustrate the computational details of the proposed method. The proposed technique is useful to obtain OSB and OSS for a Pareto type skewed population, which minimizes the variance of the estimate of population mean.

Keywords: stratified sampling, optimum strata boundaries, optimum sample size, pareto distribution, mathematical programming problem, dynamic programming technique

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Authors: Zhan Chen, Wenquan Bi

Abstract:

This paper focuses on examining the strength of Midori against impossible differential attack. The Midori family of light weight block cipher orienting to energy-efficiency is proposed in ASIACRYPT2015. Using a 6-round property, the authors implement an 11-round impossible differential attack on Midori64 by extending two rounds on the top and three rounds on the bottom. There is enough key space to consider pre-whitening keys in this attack. An impossible differential path that minimises the key bits involved is used to reduce computational complexity. Several additional observations such as partial abort technique are used to further reduce data and time complexities. This attack has data complexity of 2 ⁶⁹·² chosen plaintexts, requires 2 ¹⁴·⁵⁸ blocks of memory and 2 ⁹⁴·⁷ 11- round Midori64 encryptions.

Keywords: cryptanalysis, impossible differential, light weight block cipher, Midori

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Authors: Rohit Mittal, Bright Keswani, Amit Mithal

Abstract:

This paper provides a sense about the application of computational intelligence techniques used to develop computer games, especially car racing. For the deep sense and knowledge of artificial intelligence, this paper is divided into various sections that is optimization, imitation, innovation and combining approach of optimization and imitation. This paper is mainly concerned with combining approach which tells different aspects of using fitness measures and supervised learning techniques used to imitate aspects of behavior. The main achievement of this paper is based on modelling player behaviour and evolving new game content such as racing tracks as single car racing on single track.

Keywords: evolution algorithm, genetic, optimization, imitation, racing, innovation, gaming

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Authors: Zara L. Sheady

Abstract:

Fluidic oscillators are being utilised in an increasing number of applications in a wide variety of areas; these include on-board vehicle cleaning systems, flow separation control on aircraft and in fluidic circuitry. With this increased use, there is a further understanding required for the mechanics of the fluidics of the fluidic oscillator and why they work in the manner that they do. ANSYS CFX has been utilized to visualise the pressure and velocity within a microfluidic feedback oscillator. The images demonstrate how the pressure vortices build within the oscillator at the points where the velocity is diverted from linear motion through the oscillator. With an enhanced understanding of the pressure and velocity distributions within a fluidic oscillator, it will enable users of microfluidics to more greatly tailor fluidic nozzles to their specification.

Keywords: ANSYS CFX, control, fluidic oscillators, mechanics, pressure, relationship, velocity

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Authors: L. Mentar, O. Baka, M. R. Khelladi, A. Azizi

Abstract:

Zinc oxide (ZnO), as a transparent semiconductor with a wide band gap of 3.4 eV and a large exciton binding energy of 60 meV at room temperature, is one of the most promising materials for a wide range of modern applications. With the development of film growth technologies and intense recent interest in nanotechnology, several varieties of ZnO nanostructured materials have been synthesized almost exclusively by thermal evaporation methods, particularly chemical vapor deposition (CVD), which generally require a high growth temperature above 550 °C. In contrast, wet chemistry techniques such as hydrothermal synthesis and electro-deposition are promising alternatives to synthesize ZnO nanostructures, especially at a significantly lower temperature (below 200°C). In this study, the electro-deposition method was used to produce zinc oxide (ZnO) nanostructures on fluorine-doped tin oxide (FTO)-coated conducting glass substrate from chloride bath. We present the influence of KCl concentrations on the electro-deposition process, morphological, structural and optical properties of ZnO nanostructures. The potentials of electro-deposition of ZnO were determined using the cyclic voltammetry. From the Mott-Schottky measurements, the flat-band potential and the donor density for the ZnO nanostructure are determined. Field emission scanning electron microscopy (FESEM) images showed different sizes and morphologies of the nanostructures which depends on the concentrations of Cl-. Very netted hexagonal grains are observed for the nanostructures deposited at 0.1M of KCl. X-ray diffraction (XRD) study confirms the Wurtzite phase of the ZnO nanostructures with a preferred oriented along (002) plane normal to the substrate surface. UV-Visible spectra showed a significant optical transmission (~80%), which decreased with low Cl-1 concentrations. The energy band gap values have been estimated to be between 3.52 and 3.80 eV.

Keywords: Cl-, electro-deposition, FESEM, Mott-Schottky, XRD, ZnO

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Authors: Z. Ulukan, E. Demircioğlu,

Abstract:

Facility location is a complex real-world problem which needs a strategic management decision. This paper provides a general review on studies, efforts and developments in Facility Location Problems which are classical optimization problems having a wide-spread applications in various areas such as transportation, distribution, production, supply chain decisions and telecommunication. Our goal is not to review all variants of different studies in FLPs or to describe very detailed computational techniques and solution approaches, but rather to provide a broad overview of major location problems that have been studied, indicating how they are formulated and what are proposed by researchers to tackle the problem. A brief, elucidative table based on a grouping according to “General Problem Type” and “Methods Proposed” used in the studies is also presented at the end of the work.

Keywords: discrete location problems, exact methods, heuristic algorithms, single source capacitated facility location problems

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Authors: Nurin Amalina Widityani, Adinda Syifa Azhari, Twin Aji Kusumagiani, Eleonora Agustine

Abstract:

Fertilizer industry activities contribute to environmental changes. Changes to the environment became one of a few problems in this era of globalization. Parameters that can be seen as criteria to identify changes in the environment can be seen from the aspects of physics, chemistry, and biology. One aspect that can be assessed quickly and efficiently to describe environmental change is the aspect of physics, one of which is the value of magnetic susceptibility (χ). The rock magnetism method can be used as a proxy indicator of environmental changes, seen from the value of magnetic susceptibility. The rock magnetism method is based on magnetic susceptibility studies to measure and classify the degree of pollutant elements that cause changes in the environment. This research was conducted in the area around the fertilizer plant, with five coring points on each track, each coring point a depth of 15 cm. Magnetic susceptibility measurements were performed by in-situ and ex-situ. In-situ measurements were carried out directly by using the SM30 tool by putting the tools on the soil surface at each measurement point and by that obtaining the value of the magnetic susceptibility. Meanwhile, ex-situ measurements are performed in the laboratory by using the Bartington MS2B tool’s susceptibility, which is done on a coring sample which is taken every 5 cm. In-situ measurement shows results that the value of magnetic susceptibility at the surface varies, with the lowest score on the second and fifth points with the -0.81 value and the highest value at the third point, with the score of 0,345. Ex-situ measurements can find out the variations of magnetic susceptibility values at each depth point of coring. At a depth of 0-5 cm, the value of the highest XLF = 494.8 (x10-8m³/kg) is at the third point, while the value of the lowest XLF = 187.1 (x10-8m³/kg) at first. At a depth of 6-10 cm, the highest value of the XLF was at the second point, which was 832.7 (x10-8m³/kg) while the lowest XLF is at the first point, at 211 (x10-8m³/kg). At a depth of 11-15 cm, the XLF’s highest value = 857.7 (x10-8m³/kg) is at the second point, whereas the value of the lowest XLF = 83.3 (x10-8m³/kg) is at the fifth point. Based on the in situ and exsit measurements, it can be seen that the highest magnetic susceptibility values from the surface samples are at the third point.

Keywords: magnetic susceptibility, fertilizer plant, Bartington MS2B, SM30

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Authors: Javier Paul Montalvo Andia, Adriana Larrea Valdivia, Adolfo Pillihuaman Zambrano

Abstract:

The most common lixiviant in the leaching process of copper minerals is H₂SO₄, however, the current situation requires more environmentally friendly reagents and in certain situations that have a lower consumption due to the presence of undesirable gangue as muscovite or kaolinite that can make the process unfeasible. The present work studied the leaching of an oxidized copper mineral in an aqueous solution of ammonium nitrate, in order to obtain the optimum leaching conditions of the copper contained in the malachite mineral from Peru. The copper ore studied comes from a deposit in southern Peru and was characterized by X-ray diffractometer, inductively coupled-plasma emission spectrometer (ICP-OES) and atomic absorption spectrophotometry (AAS). The experiments were developed in batch reactor of 600 mL where the parameters as; temperature, pH, ammonium nitrate concentration, particle size and stirring speed were controlled according to experimental planning. The sample solution was analyzed for copper by atomic absorption spectrophotometry (AAS). A simulation in the HSC Chemistry 6.0 program showed that the predominance of the copper compounds of a Cu-H₂O aqueous system is altered by the presence in the system of ammonium complexes, the compound being thermodynamically more stable Cu(NH3)₄²⁺, which predominates in pH ranges from 8.5 to 10 at a temperature of 25 °C. The optimum conditions for copper leaching of the malachite mineral were a stirring speed of 600 rpm, an ammonium nitrate concentration of 4M, a particle diameter of 53 um and temperature of 62 °C. These results showed that the leaching of copper increases with increasing concentration of the ammonium solution, increasing the stirring rate, increasing the temperature and decreasing the particle diameter. Finally, the recovery of copper in optimum conditions was above 80%.

Keywords: ammonium nitrate, malachite, copper oxide, leaching

Procedia PDF Downloads 186

Authors: Zachary Cooper-Baldock, Paulo E. Santos, Russell S. A. Brinkworth, Karl Sammut

Abstract:

- In recent years, large unmanned underwater vehicles such as the Boeing Voyager and Anduril Ghost Shark have been developed. These vessels can be structured to contain onboard internal payload bays. These payload bays can serve a variety of purposes – including the launch and recovery (LAR) of smaller underwater vehicles. The LAR of smaller vessels is extremely important, as it enables transportation over greater distances, increased time on station, data transmission and operational safety. The larger vessel and its payload bay structure complicate the LAR of UUVs in contrast to static docks that are affixed to the seafloor, as they actively impact the local flow field. These flow field impacts require analysis to determine if UUV vessels can be safely launched and recovered inside the motherships. This research seeks to determine the hydrodynamic forces exerted on a vertically over-actuated, small, unmanned underwater vehicle (OUUV) during an internal LAR manoeuvre and compare this to an under-actuated vessel (UUUV). In this manoeuvre, the OUUV is navigated through the stern wake region of the larger vessel to a set point within the internal payload bay. The manoeuvre is simulated using ANSYS Fluent computational fluid dynamics models, covering the entire recovery of the OUUV and UUUV. The analysis of the OUUV is compared against the UUUV to determine the differences in the exerted forces. Of particular interest are the drag, pressure, turbulence and flow field effects exerted as the OUUV is driven inside the payload bay of the larger vessel. The hydrodynamic forces and flow field disturbances are used to determine the feasibility of making such an approach. From the simulations, it was determined that there was no significant detrimental physical forces, particularly with regard to turbulence. The flow field effects exerted by the OUUV are significant. The vertical thrusters exert significant wake structures, but their orientation ensures the wake effects are exerted below the UUV, minimising the impact. It was also seen that OUUV experiences higher drag forces compared to the UUUV, which will correlate to an increased energy expenditure. This investigation found no key indicators that recovery via a mothership payload bay was not feasible. The turbulence, drag and pressure phenomenon were of a similar magnitude to existing static and towed dock structures.

Keywords: underwater vehicles, submarine, autonomous underwater vehicles, auv, computational fluid dynamics, flow fields, pressure, turbulence, drag

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Authors: Daniel Zarzo Montes, Manuel Zarzo Castelló

Abstract:

Proteins play a fundamental role in biology, but their structure is complex, and it is a challenge for teachers to conceptually explain the differences between their primary, secondary, tertiary, and quaternary structures. On the other hand, there are currently many computer programs to visualize the 3D structure of proteins, but they require advanced training and knowledge. Moreover, it becomes difficult to visualize the sequence of amino acids in these models, and how the protein conformation is reached. Given this drawback, a simple and instructive procedure is proposed in order to teach the protein structure to undergraduate and graduate students. For this purpose, insulin has been chosen because it is a protein that consists of 51 amino acids, a relatively small number. The methodology has consisted of the use of plastic atom models, which are frequently used in organic chemistry and biochemistry to explain the chirality of biomolecules. For didactic purposes, when the aim is to teach the biochemical foundations of proteins, a manipulative system seems convenient, starting from the chemical structure of amino acids. It has the advantage that the bonds between amino acids can be conveniently rotated, following the pattern marked by the 3D models. First, the 51 amino acids were modeled, and then they were linked according to the sequence of this protein. Next, the three disulfide bonds that characterize the stability of insulin have been established, and then the alpha-helix structure has been formed. In order to reach the tertiary 3D conformation of this protein, different interactive models available on the Internet have been visualized. In conclusion, the proposed methodology seems very suitable for biology and biochemistry students because they can learn the fundamentals of protein modeling by means of a manipulative procedure as a basis for understanding the functionality of proteins. This methodology would be conveniently useful for a biology or biochemistry laboratory practice, either at the pre-graduate or university level.

Keywords: protein structure, 3D model, insulin, biomolecule

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Authors: Jialin Wu, Zhiwei Lian, Jieyu Tang, Jingyun Shen

Abstract:

Tornado is a serious and unpredictable natural disaster, which has an important impact on people's production and life. The probability of being hit by tornadoes in China was analyzed considering the principles of tornado formation. Then some suggestions on layout and shapes for newly-built buildings were provided combined with the characteristics of tornado wind fields. Fuzzy clustering and inverse closeness methods were used to evaluate the probability levels of tornado risks in various provinces based on classification and ranking. GIS was adopted to display the results. Finally, wind field single-vortex tornado was studied to discuss the optimized design of rural low-rise houses in Yancheng, Jiangsu as an example. This paper may provide enough data to support building and urban design in some specific regions.

Keywords: tornado probability, computational fluid dynamics, fuzzy mathematics, optimal design

Procedia PDF Downloads 133

Authors: Mohammad Asadpour, Maryam Sadeghi, Mahmoud Jafari

Abstract:

The transformation of carbon dioxide into fuels and commodity chemicals is considered one of the most attractive methods to meet energy demands and reduce atmospheric CO₂ levels. Cobalt complexes have previously shown high faradaic efficiency in the reduction of CO₂ to CO. In this study, a nanostructure, referred to as a porphyrin-like buckyball, is simulated and analyzed for its electrical properties. The investigation aims to understand the unique characteristics of this material and its potential applications in electronic devices. Through computational simulations and analysis, the electrocatalytic reduction of CO₂ to CO by Cobalt-porphyrin-like buckyball is explored. The findings of this study offer valuable insights into the electrocatalytic properties of this predicted structure, paving the way for further research and development in the field of nanotechnology.

Keywords: porphyrin-like buckyball, DFT, nanomaterials, CO₂ to CO

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Authors: Pratik Gandhi, Kavitha Chandra, Charles Thompson

Abstract:

A computational model of the acoustic room impulse response between transmitters and receivers located in an enclosed cavity under the influence of frequency-dependent reflection coefficients of the walls is presented. The characteristic features of the impulse responses that differentiate these results from frequency-independent reflecting surfaces are discussed. The image-source model is derived from the first principle solution to Green's function of the acoustic wave equation. The post-processing of the computed impulse response with a band-pass filter to better represents the response of a loud-speaker is demonstrated.

Keywords: acoustic room impulse response, frequency dependent reflection coefficients, Green's function, image model

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Authors: Bryan Crompton, Daniel Giger, Tanay Mehta, Apurva Mody

Abstract:

The task of classifying radio frequency (RF) signals has seen recent success in employing deep neural network models. In this work, we present a combined signal processing and machine learning approach to signal classification for cochannel anomalous signals. The power spectral density and cyclostationary signal processing features of a captured signal are computed and fed into a neural net to produce a classification decision. Our combined signal preprocessing and machine learning approach allows for simpler neural networks with fast training times and small computational resource requirements for inference with longer preprocessing time.

Keywords: signal processing, machine learning, cyclostationary signal processing, signal classification

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Authors: Jun-ichi Ochiai, Itsuki Noda, Ryo Kanamori, Keiji Hirata, Hitoshi Matsubara, Hideyuki Nakashima

Abstract:

We conducted exhaustive simulations for data assimilation and evaluation of service quality for various setting in a new shared transportation system, called SAVS. Computational social simulation is a key technology to design recent social services like SAVS as new transportation service. One open issue in SAVS was to determine the service scale through the social simulation. Using our exhaustive simulation framework, OACIS, we did data-assimilation and evaluation of effects of SAVS based on actual tax-use data at Tajimi city, Japan. Finally, we get the conditions to realize the new service in a reasonable service quality.

Keywords: on-demand bus sytem, social simulation, data assimilation, exhaustive simulation

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Authors: Naci Kalkan, Ihsan Dagtekin

Abstract:

This research presents the design and analysis of solar air-conditioning systems particularly solar chimney which is a passive strategy for natural ventilation, and demonstrates the structures of these systems’ using Computational Fluid Dynamic (CFD) and finally compares the results with several examples, which have been studied experimentally and carried out previously. In order to improve the performance of solar chimney system, highly efficient sub-system components are considered for the design. The general purpose of the research is to understand how efficiently solar chimney systems generate cooling, and is to improve the efficient of such systems for integration with existing and future domestic buildings.

Keywords: active and passive solar technologies, solar cooling system, solar chimney, natural ventilation, cavity depth, CFD models for solar chimney

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Authors: Muhammad Naweed, Usman Tariq Murtaza, Waseem Siddique

Abstract:

A pallet body approach is a finite element-based computational approach used for the modeling and assessment of a three-dimensional surface crack. The approach is capable of inserting the crack in an engineering structure and generating high-quality hexahedral mesh in the cracked region of the structure. The approach is capable of computing the stress intensity factors along a semi-elliptical surface crack numerically. The objective of this work is to present that the stress intensity factors produced by the approach can be used with confidence for capturing the parameters during the fatigue crack growth.

Keywords: pallet body approach, semi-elliptical surface crack, stress intensity factors, fatigue crack growth

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Authors: Andrew Kurochkin, Kostiantyn Bokhan

Abstract:

In this study, a new meme dataset of ~650K meme instances was created, a technology of meme generation based on the state of the art deep learning technique - GPT-2 model was researched, a comparative analysis of machine-generated memes and human-created was conducted. We justified that Amazon Mechanical Turk workers can be used for the approximate estimating of users' behavior in a social network, more precisely to measure engagement. It was shown that generated memes cause the same engagement as human memes that produced low engagement in the social network (historically). Thus, generated memes are less engaging than random memes created by humans.

Keywords: content generation, computational social science, memes generation, Reddit, social networks, social media interaction

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Authors: Te-Jen Chang, I-Hui Pan, Ping-Sheng Huang, Shan-Jen Cheng

Abstract:

In this paper, a fast multiplication computing method utilizing the complement representation method and canonical recoding technique is proposed. By performing complements and canonical recoding technique, the number of partial products can be reduced. Based on these techniques, we propose an algorithm that provides an efficient multiplication method. On average, our proposed algorithm is to reduce the number of k-bit additions from (0.25k+logk/k+2.5) to (k/6 +logk/k+2.5), where k is the bit-length of the multiplicand A and multiplier B. We can therefore efficiently speed up the overall performance of the multiplication. Moreover, if we use the new proposes to compute common-multiplicand multiplication, the computational complexity can be reduced from (0.5 k+2 logk/k+5) to (k/3+2 logk/k+5) k-bit additions.

Keywords: algorithm design, complexity analysis, canonical recoding, public key cryptography, common-multiplicand multiplication

Procedia PDF Downloads 433

Authors: Nompumelelo P. Mathebula, Roger A. Sheldon, Daniel P. Pienaar, Moira L. Bode

Abstract:

The preparation of enantiopure Morita-Baylis-Hillman (MBH) adducts remains a challenge in organic chemistry. MBH adducts are highly functionalised compounds which act as key intermediates in the preparation of compounds of medicinal importance. MBH adducts are prepared in racemic form by reacting various aldehydes and activated alkenes in the presence of DABCO. Enantiopure MBH adducts can be obtained by employing Enzymatic kinetic resolution (EKR). This technique has been successfully demonstrated in our group, amongst others, using lipases in either hydrolysis or transesterification reactions. As these methods only allow 50% of each enantiomer to be obtained, our interest grew in exploring other enzymatic methods for the synthesis of enantiopure MBH adducts where, theoretically, 100% of the desired enantiomer could be obtained.Dehydrogenase enzymes can be employed on prochiral substrates to obtain optically pure compounds by reducing carbon-carbon double bonds or carbonyl groups of ketones. Ketoreductases have been used historically to obtain enantiopure secondary alcohols on an industrial scale. Ketoreductases are NAD(P)H-dependent enzymes and thus require nicotinamide as a cofactor. This project focuses on employing ketoreductase enzymes to selectively reduce ketones derived from Morita-Baylis-Hillman (MBH) adducts in order to obtain these adducts in enantiopure form.Results obtained from this study will be reported. Good enantioselectivity was observed using a range of different ketoreductases, however, reactions were complicated by the formation of an unexpected by-product, which was characterised employing single crystal x-ray crystallography techniques. Methods to minimise by-product formation are currently being investigated.

Keywords: ketoreductase, morita-baylis-hillman, selective reduction, x-ray crystallography

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Authors: Z. Aziz, S. Terkhi, Y. Sefir, R. Djelti, S. Bentata

Abstract:

The effect of a uniform electric field across multi-barrier systems (InAs/InxGa1-xAs) is exhaustively explored by a computational model using exact Airy function formalism and the transfer-matrix technique. In the case of biased DFHBSL structure a strong reduction in transmission properties was observed and the width of the mini-band structure linearly decreases with the increase of the applied bias. This is due to the confinement of the states in the mini-band structure, which becomes increasingly important (Wannier-Stark Effect).

Keywords: dimer fibonacci height barrier superlattices, singular extended state, exact Airy function and transfer matrix formalism, bioinformatics

Procedia PDF Downloads 285