Search results for: computational calculations

Authors: James Forren

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This research paper details a recent demonstrator project in which digital form found textile structures were built by human craftspersons wearing augmented reality (AR) head-worn displays (HWDs). The project utilized a wet-state natural fiber / cementitious matrix composite to generate minimal bending shapes in tension which, when cured and rotated, performed as minimal-bending compression members. The significance of the project is that it synthesizes computational structural simulations with visually guided handcraft production. Computational and physical form-finding methods with textiles are well characterized in the development of architectural form. One difficulty, however, is physically building computer simulations: often requiring complicated digital fabrication workflows. However, AR HWDs have been used to build a complex digital form from bricks, wood, plastic, and steel without digital fabrication devices. These projects utilize, instead, the tacit knowledge motor schema of the human craftsperson. Computational simulations offer unprecedented speed and performance in solving complex structural problems. Human craftspersons possess highly efficient complex spatial reasoning motor schemas. And textiles offer efficient form-generating possibilities for individual structural members and overall structural forms. This project proposes that the synthesis of these three modalities of structural problem-solving – computational, human, and material - may not only develop efficient structural form but offer further creative potentialities when the respective intelligence of each modality is productively leveraged. The project methodology pertains to its three modalities of production: 1) computational, 2) human, and 3) material. A proprietary three-dimensional graphic statics simulator generated a three-legged arch as a wireframe model. This wireframe was discretized into nine modules, three modules per leg. Each module was modeled as a woven matrix of one-inch diameter chords. And each woven matrix was transmitted to a holographic engine running on HWDs. Craftspersons wearing the HWDs then wove wet cementitious chords within a simple falsework frame to match the minimal bending form displayed in front of them. Once the woven components cured, they were demounted from the frame. The components were then assembled into a full structure using the holographically displayed computational model as a guide. The assembled structure was approximately eighteen feet in diameter and ten feet in height and matched the holographic model to under an inch of tolerance. The construction validated the computational simulation of the minimal bending form as it was dimensionally stable for a ten-day period, after which it was disassembled. The demonstrator illustrated the facility with which computationally derived, a structurally stable form could be achieved by the holographically guided, complex three-dimensional motor schema of the human craftsperson. However, the workflow traveled unidirectionally from computer to human to material: failing to fully leverage the intelligence of each modality. Subsequent research – a workshop testing human interaction with a physics engine simulation of string networks; and research on the use of HWDs to capture hand gestures in weaving seeks to develop further interactivity with rope and chord towards a bi-directional workflow within full-scale building environments.

Keywords: augmented reality, cementitious composites, computational form finding, textile structures

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Authors: Ali Mohammadi

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The basis for the construction of any project is a map, a map where the surveyor can determine the coordinates of the points on the ground by using the coordinates and using the total station, projects such as dams, roads, tunnels and pipelines, if the base points are determined using GPS prepared can create challenges for the surveyor to control. First, we will examine some map projection on which the maps are designed, and a summary of their differences and the challenges that surveyors face in order to control them, because in order to build projects, we need real lengths and angles, so we have to use coordinates that provide us with the results of the calculations. We will examine some examples to understand the concept of localization so that the surveyor knows if he is facing a challenge or not and if he is faced with this challenge, how should he solve this problem.

Keywords: UTM, scale factor, cartesian, traverse

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Authors: M. Jamil Amir, Rabia Iqbal, M. Yaseen

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In this paper, we solve some differential equations analytically by using differential transform method. For this purpose, we consider four models of Laplace equation with two Dirichlet and two Neumann boundary conditions and K(2,2) equation and obtain the corresponding exact solutions. The obtained results show the simplicity of the method and massive reduction in calculations when one compares it with other iterative methods, available in literature. It is worth mentioning that here only a few number of iterations are required to reach the closed form solutions as series expansions of some known functions.

Keywords: differential transform method, laplace equation, Dirichlet boundary conditions, Neumann boundary conditions

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Authors: T. J. Jamaleddine

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Purge columns or degasser vessels are widely used in the polyolefin process for removing trapped hydrocarbons and in-excess catalyst residues from the polymer particles. A uniform distribution of purged gases coupled with a plug-flow characteristic inside the column system is desirable to obtain optimum desorption characteristics of trapped hydrocarbon and catalyst residues. Computational Fluid Dynamics (CFD) approach is a promising tool for design optimization of these vessels. The success of this approach is profoundly dependent on the solution strategy and the choice of geometrical layout at the vessel outlet. Filling the column with solids and initially solving for the solids flow minimized numerical diffusion substantially. Adopting a cylindrical configuration at the vessel outlet resulted in less numerical instability and resembled the hydrodynamics flow of solids in the hopper segment reasonably well.

Keywords: CFD, degasser vessel, gas-solids flow, gas purging, purge column, species transport

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Authors: Kyoungwoo Park, Gil Dong Kim, Seong Joon Moon, Ho Kil Lee

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The Urea-SCR is one of the most efficient technologies to reduce NOx emissions in diesel engines. In the present work, the computational prediction of internal flow and spray characteristics in the Urea-SCR system was carried out by using 3D-CFD simulation to evaluate NH3 uniformity index (NH3 UI) and its activation time according to the official New European Driving Cycle (NEDC). The number of nozzle and its diameter, two types of injection directions, and penetration length were chosen as the design variables. The optimal solutions were obtained by coupling the CFD analysis with Taguchi method. The L16 orthogonal array and small-the-better characteristics of the Taguchi method were used, and the optimal values were confirmed to be valid with 95% confidence and 5% significance level through analysis of variance (ANOVA). The results show that the optimal solutions for the NH3 UI and activation time (NH3 UI 0.22) are obtained by 0.41 and 0,125 second, respectively, and their values are improved by 85.0% and 10.7%, respectively, compared with those of the base model.

Keywords: computational fluid dynamics, NH3 uniformity index, optimization, Taguchi method, Urea-SCR system, UWS injector

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Authors: Andrea Macruz

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This paper explores computation as a process for design by examining how computers can become more than an operative strategy in a designer's toolkit. It documents this, building upon concepts of neuroscience and Antonio Damasio's Homeostasis Theory, which is the control of bodily states through feedback intended to keep conditions favorable for life. To do this, it follows a methodology through algorithmic drawing and discusses the outcomes of three multi-sensory design installations, which culminated from a course in an academic setting. It explains both the studio process that took place to create the installations and the computational process that was developed, related to the fields of algorithmic design and tangible computing. It discusses how designers can use computational range to achieve homeostasis related to sensory data in a multi-sensory installation. The outcomes show clearly how people and computers interact with different sensory modalities and affordances. They propose using computers as meta-physical stabilizers rather than tools.

Keywords: algorithmic drawing, Antonio Damasio, emotion, homeostasis, multi-sensory installation, neuroscience

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Authors: Zdzislaw Piotr Kaminski, Miroslaw Wendeker, Zbigniew Czyz

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The paper describes the geometric model, calculation algorithm and results of the CFD simulation of the airflow around a rotor in the vertical axis wind turbine (VAWT) with the ANSYS Fluent computational solver. The CFD method enables creating aerodynamic characteristics of forces acting on rotor working surfaces and determining parameters such as torque or power generated by the rotor assembly. The object of the research was a rotor whose construction is based on patent no.PL219985. The conducted tests enabled a mathematical model with a description of the generation of aerodynamic forces acting on each rotor blade. Additionally, this model was compared to the results of the wind tunnel tests. The analysis also focused on the influence of the blade angle on turbine power and the TSR. The research has shown that the turbine blade angle has a significant impact on the optimal value of the TSR.

Keywords: computational fluid dynamics, numerical analysis, renewable energy, wind turbine

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Authors: Saeed Khandan Siar, Stefan Tenbohlen, Christian Breuer, Raphael Lebreton

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The goal of this article is to investigate the detailed temperature distribution and the fluid flow of an oil cooled winding of a power transformer by means of computational fluid dynamics (CFD). The experimental setup consists of three passes of a zig-zag cooled disc type winding, in which losses are modeled by heating cartridges in each winding segment. A precise temperature sensor measures the temperature of each turn. The laboratory setup allows the exact control of the boundary conditions, e.g. the oil flow rate and the inlet temperature. Furthermore, a simulation model is solved using the open source computational fluid dynamics solver OpenFOAM and validated with the experimental results. The model utilizes the laminar and turbulent flow for the different mass flow rate of the oil. The good agreement of the simulation results with experimental measurements validates the model.

Keywords: CFD, conjugated heat transfer, power transformers, temperature distribution

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Authors: Atlal El-Assaad

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Viruses change with time through mutations and result in new variants that may persist or disappear. A Mutation refers to an actual change in the virus genetic sequence, and a variant is a viral genome that may contain one or more mutations. Critical mutations may cause the virus to be more transmissible, with high disease severity, and more vulnerable to diagnostics, therapeutics, and vaccines. Thus, variants carrying such mutations may increase the risk to human health and are considered variants of concern (VOC). Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) - the contagious in humans, positive-sense single-stranded RNA virus that caused coronavirus disease 2019 (COVID-19) - has been studied thoroughly, and several variants were revealed across the world with their corresponding mutations. SARS-CoV-2 has four structural proteins, known as the S (spike), E (envelope), M (membrane), and N (nucleocapsid) proteins, but prior study and vaccines development focused on genetic mutations in the S protein due to its vital role in allowing the virus to attach and fuse with the membrane of a host cell. Specifically, subunit S1 catalyzes attachment, whereas subunit S2 mediates fusion. In this perspective, we studied all charged amino acid mutations of the SARS-CoV-2 viral spike protein S1 when bound to Antibody CC12.1 in a crystal structure and assessed the effect of different mutations. We generated all missense mutants of SARS-CoV-2 protein amino acids (AAs) within the SARS-CoV-2:CC12.1 complex model. To generate the family of mutants in each complex, we mutated every charged amino acid with all other charged amino acids (Lysine (K), Arginine (R), Glutamic Acid (E), and Aspartic Acid (D)) and studied the new binding of the complex after each mutation. We applied Poisson-Boltzmann electrostatic calculations feeding into free energy calculations to determine the effect of each mutation on binding. After analyzing our data, we identified charged amino acids keys for binding. Furthermore, we validated those findings against published experimental genetic data. Our results are the first to propose in silico potential life-threatening mutations of SARS-CoV-2 beyond the present mutations found in the five common variants found worldwide.

Keywords: SARS-CoV-2, variant, ionic amino acid, protein-protein interactions, missense mutation, AESOP

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Authors: Laura de Zwaan, Tracey West

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There is a sustained observable gender gap in financial literacy, with females consistently having lower levels than males. This research explores the knowledge and experiences of high school students in Australia aged 14 to 18 in order to understand how this gap can be improved. Using a predominantly qualitative approach, we find evidence to support impacts on financial literacy from financial socialization and socio-economic environment. We also find evidence that current teaching and assessment approaches to financial literacy may disadvantage female students. We conclude by offering recommendations to improve the way financial literacy education is delivered within the curriculum.

Keywords: financial literacy, financial socialization, gender, maths

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Authors: Zbigniew Czyz, Pawel Magryta, Mateusz Paszko

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The paper discusses the status of loads acting on the drive unit of the unmanned helicopter during deceleration to dash maneuver. Special attention was given for the loads of bearings in the gas generator turbine engine, in which will be equipped a helicopter. The analysis was based on the speed changes as a function of time for manned flight of helicopter PZL W3-Falcon. The dependence of speed change during the flight was approximated by the least squares method and then determined for its changes in acceleration. This enabled us to specify the forces acting on the bearing of the gas generator in static and dynamic conditions. Deceleration to dash maneuvers occurs in steady flight at a speed of 222 km/h by horizontal braking and acceleration. When the speed reaches 92 km/h, it dynamically changes an inclination of the helicopter to the maximum acceleration and power to almost maximum and holds it until it reaches its initial speed. This type of maneuvers are used due to ineffective shots at significant cruising speeds. It is, therefore, important to reduce speed to the optimum as soon as possible and after giving a shot to return to the initial speed (cruising). In deceleration to dash maneuvers, we have to deal with the force of gravity of the rotor assembly, gas aerodynamics forces and the forces caused by axial acceleration during this maneuver. While we can assume that the working components of the gas generator are designed so that axial gas forces they create could balance the aerodynamic effects, the remaining ones operate with a value that results from the motion profile of the aircraft. Based on the analysis, we can make a compilation of the results. For this maneuver, the force of gravity (referring to statistical calculations) respectively equals for bearing A = 5.638 N and bearing B = 1.631 N. As overload coefficient k in this direction is 1, this force results solely from the weight of the rotor assembly. For this maneuver, the acceleration in the longitudinal direction achieved value a_max = 4.36 m/s2. Overload coefficient k is, therefore, 0.44. When we multiply overload coefficient k by the weight of all gas generator components that act on the axial bearing, the force caused by axial acceleration during deceleration to dash maneuver equals only 3.15 N. The results of the calculations are compared with other maneuvers such as acceleration and deceleration and jump up and jump down maneuvers. This work has been financed by the Polish Ministry of Science and Higher Education.

Keywords: gas bearings, helicopters, helicopter maneuvers, turbine engines

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Authors: Ali Allahverdi, Harun Aydilek, Asiye Aydilek

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The two stage assembly flowshop scheduling problem has lots of application in real life. To the best of our knowledge, the two stage assembly flowshop scheduling problem with total tardiness performance measure and separate setup times has not been addressed so far, and hence, it is addressed in this paper. Different dominance relations are developed and several algorithms are proposed. Extensive computational experiments are conducted to evaluate the proposed algorithms. The computational experiments have shown that one of the algorithms performs much better than the others. Moreover, the experiments have shown that the best performing algorithm performs much better than the best existing algorithm for the case of zero setup times in the literature. Therefore, the proposed best performing algorithm not only can be used for problems with separate setup times but also for the case of zero setup times.

Keywords: scheduling, assembly flowshop, total tardiness, algorithm

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Authors: Oğuzhan Hasançebi, Saeid Kazemzadeh Azad

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Keywords: structural design optimization, optimal sizing, metaheuristics, self-adaptive step-size search, steel trusses, steel frames

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Authors: Rayenne Djemil

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The mechanism of oxidation reaction of linoleic acid C18: 2 (9 cis12) by singlet oxygen 1O2 were theoretically investigated via using quantum chemical methods. We explored the four reaction pathways at PM3, Hartree-Fock HF and, B3LYP functional associated with the base 6-31G (d) level. The results are in favor of the first and the last reaction ways. The transition states were found by QST3 method. Thus the pathways between the transition state structures and their corresponding minima have been identified by the IRC calculations. The thermodynamic study showed that the four ways of oxidation of linoleic acid are spontaneous, exothermic and, the enthalpy values confirm that conjugate hydroperoxydes are the most favorable products.

Keywords: echanism, quantum mechanics, oxidation, linoleic acid H

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Authors: Gajanan M. Sonwane

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The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity. This strategy of designing compounds possessing selectivity over specific tyrosine kinase has been achieved through G-QSAR and molecular docking studies. The objective of this research has been to design newer 2-phenazinamine derivatives as Bcr-Abl tyrosine kinase inhibitors by G-QSAR, molecular docking studies followed by wet-lab studies along with evaluation of their anticancer potential. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2 followed by wet-lab experiments for synthesizing 2-phenazinamine derivatives. The chemical structures of ligands in 2D were drawn by employing Chemdraw 2D Ultra 8.0 and were converted into 3D. These were optimized by using a semi-empirical method called MOPAC. The protein structure was retrieved from RCSC protein data bank as a PDB file. The binding interactions of protein and ligands were done by using PYMOL. The molecular properties of the designed compounds were predicted in silico by using Osiris property explorer. The parent compound 2-phenazinamine was synthesized by reduction of 2, 4-dinitro-N-phenyl-benzenamine in the presence of tin chloride followed by cyclization in the presence of nitrobenzene and magnesium sulfate. The derivatization at the amino function of 2-phenazinamine was performed by treating parent compound with various aldehydes in the presence of dicyclohexylcarbodiimide (DCC) and urea to afford 2-(2-chlorophenyl)-3-(phenazine-2-yl) thiazolidine-4-one. Synthesized 39 novel derivatives of 2-phenazinamine and performed antioxidant activity, anti antiproliferative on the bulb of onion and anticancer activity on cell line showing significant competition with marked blockbuster drug imatinib.

Keywords: computer-aided drug design, tyrosin kinases, anticancer, docking

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Authors: Shiying Fan, Xinyong Li

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The development of highly efficient multifunctional catalytic materials towards HER, ORR and Photo-fuel cell applications in terms of combined electrochemical and photo-electrochemical principles have currently confronted with dire challenges. In this study, novel palladium (Pd) and ruthenium (Ru) Bimetal Quantum Dots (BQDs) co-anchored on Titania nanotube (NTs) arrays electrodes have been successfully constructed by facial two-step electrochemical strategy. Double Schottky junctions with superior performance in electrocatalytic (EC) hydrogen generations and solar fuel cell energy conversions (PE) have been found. Various physicochemical techniques including UV-vis spectroscopy, TEM/EDX/HRTEM, SPV/TRV and electro-chemical strategy including EIS, C-V, I-V, and I-T, etc. were chronically utilized to systematically characterize the crystal-, electronic and micro-interfacial structures of the composites with double Schottky junction, respectively. The characterizations have implied that the marvelous enhancement of separation efficiency of electron-hole pairs generations is mainly caused by the Schottky-barriers within the nanocomposites, which would greatly facilitate the interfacial charge transfer for H₂ generations and solar fuel cell energy conversions. Moreover, the DFT calculations clearly indicated that the oriented growth of Ru and Pd bimetal atoms at the anatase (101) surface is mainly driven by the interaction between Ru/Pd and surface atoms, and the most active site for bimetal Ru and Pd adatoms on the perfect TiO₂ (101) surface is the 2cO-6cTi-3cO bridge sites and the 2cO-bridge sites with the highest adsorption energy of 9.17 eV. Furthermore, the electronic calculations show that in the nanocomposites, the number of impurity (i.e., co-anchored Ru-Pd BQDs) energy levels near Fermi surface increased and some were overlapped with original energy level, promoting electron energy transition and reduces the band gap. Therefore, this work shall provide a deeper insight for the molecular design of Bimetal Quantum Dots (BQDs) assembled onto Tatiana NTs composites with superior performance for electrocatalytic hydrogen productions and solar fuel cell energy conversions (PE) simultaneously.

Keywords: eletrocatalytic, Ru-Pd bimetallic quantum dots, titania nanotube arrays, double Schottky junctions, hydrogen production

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Authors: Nizar Tayem, AbuMuhammad Moinuddeen, Ahmed A. Hussain, Redha M. Radaydeh

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This research paper introduces an approach for estimating the direction of arrival (DOA) of multiple RF noncoherent sources in a uniform linear array (ULA). The proposed method utilizes a Capon-like estimation algorithm and incorporates LU decomposition to enhance the accuracy of DOA estimation while significantly reducing computational complexity compared to existing methods like the Capon method. Notably, the proposed method does not require prior knowledge of the number of sources. To validate its effectiveness, the proposed method undergoes validation through both software simulations and practical experimentation on a prototype testbed constructed using a software-defined radio (SDR) platform and GNU Radio software. The results obtained from MATLAB simulations and real-time experiments provide compelling evidence of the proposed method's efficacy.

Keywords: DOA estimation, real-time validation, software defined radio, computational complexity, Capon's method, GNU radio

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Authors: Makenzy Lee Gilbert

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This literature review explores the role of attractor neural networks (ANNs) in modeling psychological processes in artificial and biological systems. By synthesizing research from dynamical systems theory, psychology, and computational neuroscience, the review provides an overview of the current understanding of ANN function in memory formation, reinforcement, retrieval, and forgetting. Key mathematical foundations, including dynamical systems theory and energy functions, are discussed to explain the behavior and stability of these networks. The review also examines empirical applications of ANNs in cognitive processes such as semantic memory and episodic recall, as well as highlighting the hippocampus's role in pattern separation and completion. The review addresses challenges like catastrophic forgetting and noise effects on memory retrieval. By identifying gaps between theoretical models and empirical findings, it highlights the interdisciplinary nature of ANN research and suggests future exploration areas.

Keywords: attractor neural networks, connectionism, computational modeling, cognitive neuroscience

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Authors: Wayde Veldman, Ozlem T. Bishop, Igor Polikarpov

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In bacteria, mono and disaccharides are phosphorylated during uptake into the cell via the widely used phosphoenolpyruvate (PEP)-dependent phosphotransferase transport system. As an initial step in the phosphorylated disaccharide metabolism pathway, certain glycoside hydrolase family 1 (GH1) enzymes play a crucial role in releasing phosphorylated and non-phosphorylated monosaccharides. However, structural determinants for the specificity of these enzymes still need to be clarified. GH1 enzymes are known to have a wide array of functions. According to the CAZy database, there are twenty-one different enzymatic activities in the GH1 family. Here, the structure and substrate specificity of a GH1 enzyme from Bacillus licheniformis, hereafter known as BlBglH, was investigated. The sequence of the enzyme BlBglH was compared to the sequences of other characterized GH1 enzymes using sequence alignment, sequence identity calculations, phylogenetic analysis, and motif discovery. Through these various analyses, BlBglH was found to have sequence features characteristic of the 6-phospho-β-glucosidase activity enzymes. Additionally, motif and structure comparisons of the three most commonly studied GH1 enzyme-activities revealed a shared loop amongst the different structures that consist of different sequence motifs – this loop is thought to guide specific substrates (depending on activity) towards the active-site. To further affirm BlBglH enzyme activity, molecular docking and molecular dynamics simulations were performed. Docking was carried out using 6-phospho-β-glucosidase enzyme-activity positive (p-Nitrophenyl-beta-D-glucoside-6-phosphate) and negative (p-Nitrophenyl-beta-D-galactoside-6-phosphate) control ligands, followed by 400 ns molecular dynamics simulations. The positive-control ligand maintained favourable interactions within the active site until the end of the simulation. The negative-control ligand was observed exiting the enzyme at 287 ns. Binding free energy calculations showed that the positive-control complex had a substantially more favourable binding energy compared to the negative-control complex. Jointly, the findings of this study suggest that the BlBglH enzyme possesses 6-phospho-β-glucosidase enzymatic activity.

Keywords: 6-P-β-glucosidase, glycoside hydrolase 1, molecular dynamics, sequence analysis, substrate specificity

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Authors: Yu T. Tsai, Jin H. Huang

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In this paper, the specific sound transmission loss (TL) of the laminated composite plate (LCP) with different material properties in each layer is investigated. The numerical method to obtain the TL of the LCP is proposed by using elastic plate theory. The transfer matrix approach is novelty presented for computational efficiency in solving the numerous layers of dynamic stiffness matrix (D-matrix) of the LCP. Besides the numerical simulations for calculating the TL of the LCP, the material properties inverse method is presented for the design of a laminated composite plate analogous to a metallic plate with a specified TL. As a result, it demonstrates that the proposed computational algorithm exhibits high efficiency with a small number of iterations for achieving the goal. This method can be effectively employed to design and develop tailor-made materials for various applications.

Keywords: sound transmission loss, laminated composite plate, transfer matrix approach, inverse problem, elastic plate theory, material properties

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Authors: Thiago Ribeiro de Alencar, Jacyro Gramulia Junior, Patricia Teixeira Leite

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The area of the electricity sector that deals with energy needs by the hydroelectric in a coordinated manner is called Operation Planning of Hydrothermal Power Systems (OPHPS). The purpose of this is to find a political operative to provide electrical power to the system in a given period, with reliability and minimal cost. Therefore, it is necessary to determine an optimal schedule of generation for each hydroelectric, each range, so that the system meets the demand reliably, avoiding rationing in years of severe drought, and that minimizes the expected cost of operation during the planning, defining an appropriate strategy for thermal complementation. Several optimization algorithms specifically applied to this problem have been developed and are used. Although providing solutions to various problems encountered, these algorithms have some weaknesses, difficulties in convergence, simplification of the original formulation of the problem, or owing to the complexity of the objective function. An alternative to these challenges is the development of techniques for simulation optimization and more sophisticated and reliable, it can assist the planning of the operation. Thus, this paper presents the development of a computational tool, namely Hydro-IA for solving optimization problem identified and to provide the User an easy handling. Adopted as intelligent optimization technique is Genetic Algorithm (GA) and programming language is Java. First made the modeling of the chromosomes, then implemented the function assessment of the problem and the operators involved, and finally the drafting of the graphical interfaces for access to the User. The results with the Genetic Algorithms were compared with the optimization technique nonlinear programming (NLP). Tests were conducted with seven hydroelectric plants interconnected hydraulically with historical stream flow from 1953 to 1955. The results of comparison between the GA and NLP techniques shows that the cost of operating the GA becomes increasingly smaller than the NLP when the number of hydroelectric plants interconnected increases. The program has managed to relate a coherent performance in problem resolution without the need for simplification of the calculations together with the ease of manipulating the parameters of simulation and visualization of output results.

Keywords: energy, optimization, hydrothermal power systems, artificial intelligence and genetic algorithms

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Authors: Phanindra Prasad Thummala, Umran Tezcan Un

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In this study, hydrodynamics analysis of two batch type electrocoagulation stirred tank reactors, used for the electrocoagulation treatment of Cr(VI) wastewater, was carried using computational fluid dynamics (CFD). The aim of the study was to evaluate the impact of mixing characteristics on overall performance of electrocoagulation reactor. The CFD simulations were performed using ANSYS FLUENT 14.4 software. The mixing performance of each reactor was evaluated by numerically modelling tracer dispersion in each reactor configuration. The uniformity in tracer dispersion was assumed when 90% of the ratio of the maximum to minimum concentration of the tracer was realized. In parallel, experimental evaluation of both the electrocoagulation reactors for removal of Cr(VI) from wastewater was also carried out. The results of CFD and experimental analysis clearly show that the reactor which can give higher uniformity in lesser time, will perform better as an electrocoagulation reactor for removal of Cr(VI) from wastewater.

Keywords: CFD, stirred tank reactors, electrocoagulation, Cr(VI) wastewater

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Authors: S. Zamir

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The modern era has brought with it significant organizational changes. These changes have not bypassed the academic world, and along with the old academic bonds that include a world of knowledge and ethics, academic faculty members are required more than ever not only to survive in the academic world, but also to thrive and flourish and position themselves as modern and opinionated academicians. Based upon the writings of organizational consultants, the article suggests a 10 X C model for cultivating an academic backbone, as well as emphasizing its input to the professional growth of university and college academics: Competence, Calculations of pain & gain, Character, Commitment, Communication, Curiosity, Coping, Courage, Collaboration and Celebration.

Keywords: academic career, academicians, higher education, the 10xC model

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Authors: Rekab Djabri Hamza, Daoud Salah

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We report first-principles calculations of structural and magnetic properties of TmAs compound in zinc blende(B3) and CsCl(B2), structures employing the density functional theory (DFT) within the local density approximation (LDA). We use the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the LMTART-MINDLAB code (Calculation). Results are given for lattice parameters (a), bulk modulus (B), and its first derivatives(B’) in the different structures NaCl (B1) and CsCl (B2). The most important result in this work is the prediction of the possibility of transition; from cubic rocksalt (NaCl)→ CsCl (B2) (32.96GPa) for TmAs. These results use the LDA approximation.

Keywords: LDA, phase transition, properties, DFT

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Authors: Hyun-Woo Cho

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Unexpected operational events or abnormalities of industrial processes have a serious impact on the quality of final product of interest. In terms of statistical process control, fault detection and diagnosis of processes is one of the essential tasks needed to run the process safely. In this work, nonlinear representation of process measurement data is presented and evaluated using a simulation process. The effect of using different representation methods on the diagnosis performance is tested in terms of computational efficiency and data handling. The results have shown that the nonlinear representation technique produced more reliable diagnosis results and outperforms linear methods. The use of data filtering step improved computational speed and diagnosis performance for test data sets. The presented scheme is different from existing ones in that it attempts to extract the fault pattern in the reduced space, not in the original process variable space. Thus this scheme helps to reduce the sensitivity of empirical models to noise.

Keywords: fault diagnosis, nonlinear technique, process data, reduced spaces

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Authors: Xuan Zhou, Litian Zhang, Shuixiang Li

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Mesh deformation using radial basis function interpolation method has been demonstrated to produce quality meshes with relatively little computational cost using a concise algorithm. However, it still suffers from the limited deformation ability, especially in large deformation. In this paper, a pre-displacement improvement is proposed to improve the problem that illegal meshes always appear near the moving inner boundaries owing to the large relative displacement of the nodes near inner boundaries. In this improvement, nodes near the inner boundaries are first associated to the near boundary nodes, and a pre-displacement based on the displacements of associated boundary nodes is added to the nodes near boundaries in order to make the displacement closer to the boundary deformation and improve the deformation capability. Several 2D and 3D numerical simulation cases have shown that the pre-displacement improvement for radial basis function (RBF) method significantly improves the mesh quality near inner boundaries and deformation capability, with little computational burden increasement.

Keywords: mesh deformation, mesh quality, background mesh, radial basis function

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Authors: Juni C. Kim, Anna R. Robuck, Douglas I. Walker

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The human exposome, which includes chemical exposures over the lifetime and their effects, is now recognized as an important measure for understanding human health; however, the complexity of the data makes the identification of environmental chemicals challenging. The goal of our project was to establish a computational workflow for the improved identification of environmental pollutants containing chlorine or bromine. Using the “pattern. search” function available in the R package NonTarget, we wrote a multifunctional script that searches mass spectral clusters from untargeted gas-chromatography high-resolution mass spectrometry (GC-HRMS) for the presence of spectra consistent with chlorine and bromine-containing organic compounds. The “pattern. search” function was incorporated into a different function that allows the evaluation of clusters containing multiple analyte fragments, has multi-core support, and provides a simplified output identifying listing compounds containing chlorine and/or bromine. The new function was able to process 46,000 spectral clusters in under 8 seconds and identified over 150 potential halogenated spectra. We next applied our function to a deidentified dataset from patients diagnosed with primary biliary cholangitis (PBC), primary sclerosing cholangitis (PSC), and healthy controls. Twenty-two spectra corresponded to potential halogenated compounds in the PSC and PBC dataset, including six significantly different in PBC patients, while four differed in PSC patients. We have developed an improved algorithm for detecting halogenated compounds in GC-HRMS data, providing a strategy for prioritizing exposures in the study of human disease.

Keywords: exposome, metabolome, computational metabolomics, high-resolution mass spectrometry, exposure, pollutants

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

Abstract:

The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

Procedia PDF Downloads 269

Authors: Erifyli Tsagkari, Stephanie Connelly, Zhaowei Liu, Andrew McBride, William Sloan

Abstract:

Biofilms play an essential role in treating water in biofiltration systems. The biofilm morphology and function are inextricably linked to the hydrodynamics of flow through a filter, and yet engineers rarely explicitly engineer this interaction. We develop a system that links computer simulation and 3-D printing to optimize and rapidly prototype filter media to optimize biofilm function with the hypothesis that biofilm function is intimately linked to the flow passing through the filter. A computational model that numerically solves the incompressible time-dependent Navier Stokes equations coupled to a model for biofilm growth and function is developed. The model is imbedded in an optimization algorithm that allows the model domain to adapt until criteria on biofilm functioning are met. This is applied to optimize the shape of filter media in a simple flow channel to promote biofilm formation. The computer code links directly to a 3-D printer, and this allows us to prototype the design rapidly. Its validity is tested in flow visualization experiments and by microscopy. As proof of concept, the code was constrained to explore a small range of potential filter media, where the medium acts as an obstacle in the flow that sheds a von Karman vortex street that was found to enhance the deposition of bacteria on surfaces downstream. The flow visualization and microscopy in the 3-D printed realization of the flow channel validated the predictions of the model and hence its potential as a design tool. Overall, it is shown that the combination of our computational model and the 3-D printing can be effectively used as a design tool to prototype filter media to optimize biofilm formation.

Keywords: biofilm, biofilter, computational model, von karman vortices, 3-D printing.

Procedia PDF Downloads 142

Authors: Kukuh Suprayogi, Muhamad Natsir, Olif Kurniawan, Hot Parulian, Bayu Fitriana, Fery Mustofa

Abstract:

The new approach by utilizing the heat propagation analysis carried out by studying and evaluating the effect of the presence of hydrocarbons to the flow of heat that goes from the bottom surface to surface. Heat propagation is determined by the thermal conductivity of rocks. The thermal conductivity of rock itself is a quantity that describes the ability of a rock to deliver heat. This quantity depends on the constituent rock lithology, large porosity, and pore fluid filler. The higher the thermal conductivity of a rock, the more easily the flow of heat passing through these rocks. With the same sense, the heat flow will more easily pass through the rock when the rock is filled with water than hydrocarbons, given the nature of the hydrocarbons having more insulator against heat. The main objective of this research is to try to make the model the heat propagation calculations in degrees Celsius from the subsurface to the surface which is then compared with the surface temperature is measured directly at the point of location. In calculating the propagation of heat, we need to first determine the thermal conductivity of rocks, where the rocks at the point calculation are not composed of homogeneous but consist of strata. Therefore, we need to determine the mineral constituent and porosity values of each stratum. As for the parameters of pore fluid filler, we assume that all the pores filled with water. Once we get a thermal conductivity value of each unit of the rock, then we begin to model the propagation of heat profile from the bottom to the surface. The initial value of the temperature that we use comes from the data bottom hole temperature (BHT) is obtained from drilling results. Results of calculations per depths the temperature is displayed in plotting temperature versus depth profiles that describe the propagation of heat from the bottom of the well to the surface, note that pore fluid is water. In the technical implementation, we can identify the magnitude of the effect of hydrocarbons in reducing the amount of heat that crept to the surface based on the calculation of propagation of heat at a certain point and compared with measurements of surface temperature at that point, assuming that the surface temperature measured is the temperature that comes from the asthenosphere. This publication proves that the accumulation of hydrocarbon can be identified by analysis of heat propagation profile which could be a method for identifying the presence of hydrocarbons.

Keywords: thermal conductivity, rock, pore fluid, heat propagation

Procedia PDF Downloads 108