Search results for: computational chemistry

Authors: Bang-Fuh Chen, Chih-Chun Chu

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The flow induced cylinder vibration or earthquake-induced cylinder motion are moving in an arbitrary direction with time. The phenomenon of flow across cylinder is highly nonlinear and a linear-superposition of flow pattern across separated oscillating direction of cylinder motion is not valid to obtain the flow pattern across a cylinder oscillating in multiple directions. A novel finite difference scheme is developed to simulate the viscous flow across an arbitrary moving circular cylinder and we call this a complete 2D (two-dimensional) flow-cylinder interaction. That is, the cylinder is simultaneously oscillating in x- and y- directions. The time-dependent domain and meshes associated with the moving cylinder are mapped to a fixed computational domain and meshes, which are time independent. The numerical results are validated by several bench mark studies. Several examples are introduced including flow across steam-wise, transverse oscillating cylinder and flow across rotating cylinder and flow across arbitrary moving cylinder. The Morison’s formula can not describe the complex interaction phenomenon between cross flow and oscillating circular cylinder. And the completed 2D computational fluid dynamic analysis should be made to obtain the correct hydrodynamic force acting on the cylinder.

Keywords: 2D cylinder, finite-difference method, flow-cylinder interaction, flow induced vibration

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Authors: Urbánek Jiří J., Krahulec Josef, Urbánek Jiří F., Johanidesová Jitka

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These Computational assistance for the research and modelling of critical infrastructure subjects continuity deal with this paper. It enables us the using of prevailing operation system MS Office (SmartArt...) for mathematical models, using DYVELOP (Dynamic Vector Logistics of Processes) method. It serves for crisis situations investigation and modelling within the organizations of critical infrastructure. In the first part of the paper, it will be introduced entities, operators and actors of DYVELOP method. It uses just three operators of Boolean algebra and four types of the entities: the Environments, the Process Systems, the Cases and the Controlling. The Process Systems (PrS) have five “brothers”: Management PrS, Transformation PrS, Logistic PrS, Event PrS and Operation PrS. The Cases have three “sisters”: Process Cell Case, Use Case and Activity Case. They all need for the controlling of their functions special Ctrl actors, except ENV – it can do without Ctrl. Model´s maps are named the Blazons and they are able mathematically - graphically express the relationships among entities, actors and processes. In the second part of this paper, the rich blazons of DYVELOP method will be used for the discovering and modelling of the cycling cases and their phases. The blazons need live PowerPoint presentation for better comprehension of this paper mission. The crisis management of energetic crisis infrastructure organization is obliged to use the cycles for successful coping of crisis situations. Several times cycling of these cases is a necessary condition for the encompassment of the both the emergency event and the mitigation of organization´s damages. Uninterrupted and continuous cycling process bring for crisis management fruitfulness and it is a good indicator and controlling actor of organizational continuity and its sustainable development advanced possibilities. The research reliable rules are derived for the safety and reliable continuity of energetic critical infrastructure organization in the crisis situation.

Keywords: blazons, computational assistance, DYVELOP method, critical infrastructure

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Authors: T. Rocha, P. Carvalho, S. Paredes, J. Henriques, A. Bianchi, V. Traver, A. Martinez

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The main goal of LINK project is to join competences in intelligent processing in order to create a research ecosystem to address two central scientific and technical challenges for personal health care (PHC) deployment: i) how to merge clinical evidence knowledge in computational decision support systems for PHC management and ii) how to provide achieve personalized services, i.e., solutions adapted to the specific user needs and characteristics. The final goal of one of the work packages (WP2), designated Sustainable Linking and Synergies for Excellence, is the definition, implementation and coordination of the necessary activities to create and to strengthen durable links between the LiNK partners. This work focuses on the strategy that has been followed to achieve the definition of the Research Tracks (RT), which will support a set of actions to be pursued along the LiNK project. These include common research activities, knowledge transfer among the researchers of the consortium, and PhD student and post-doc co-advisement. Moreover, the RTs will establish the basis for the definition of concepts and their evolution to project proposals.

Keywords: LiNK Twin European Project, personal health care, cardiovascular diseases, research tracks

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Authors: Thulodin Mat Lazim, Aminuddin Saat, Ammar Fakhir Abdulwahid, Zaid Sattar Kareem

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Film cooling is one of the cooling systems investigated for the application to gas turbine blades. Gas turbines use film cooling in addition to turbulence internal cooling to protect the blades outer surface from hot gases. The present study concentrates on the numerical investigation of film cooling performance for a row of twisted cylindrical holes in modern turbine blade. The adiabatic film effectiveness and the heat transfer coefficient are determined numerical on a flat plate downstream of a row of inclined different cross section area hole exit by using Computational Fluid Dynamics (CFD). The swirling motion of the film coolant was induced the twisted angle of film cooling holes, which inclined an angle of α toward the vertical direction and surface of blade turbine. The holes angle α of the impingement mainstream was changed from 90°, 65°, 45°, 30° and 20°. The film cooling effectiveness on surface of blade turbine wall was measured by using 3D Computational Fluid Dynamics (CFD). Results showed that the effectiveness of rectangular twisted hole has the effectiveness among other cross section area of the hole at blowing ratio (0.5, 1, 1.5 and 2).

Keywords: turbine blade cooling, film cooling, geometry shape of hole, turbulent flow

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Authors: Diana C. El Assal, Fatima Monteiro, Caroline May, Peter Barbuti, Silvia Bolognin, Averina Nicolae, Hulda Haraldsdottir, Lemmer R. P. El Assal, Swagatika Sahoo, Longfei Mao, Jens Schwamborn, Rejko Kruger, Ines Thiele, Kathrin Marcus, Ronan M. T. Fleming

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Degeneration of substantia nigra pars compacta dopaminergic neurons is one of the hallmarks of Parkinson's disease. These neurons have a highly complex axonal arborisation and a high energy demand, so any reduction in ATP synthesis could lead to an imbalance between supply and demand, thereby impeding normal neuronal bioenergetic requirements. Synaptic mitochondria exhibit increased vulnerability to dysfunction in Parkinson's disease. After biogenesis in and transport from the cell body, synaptic mitochondria become highly dependent upon oxidative phosphorylation. We applied a systems biochemistry approach to identify the metabolic pathways used by neuronal mitochondria for energy generation. The mitochondrial component of an existing manual reconstruction of human metabolism was extended with manual curation of the biochemical literature and specialised using omics data from Parkinson's disease patients and controls, to generate reconstructions of synaptic and somal mitochondrial metabolism. These reconstructions were converted into stoichiometrically- and fluxconsistent constraint-based computational models. These models predict that Parkinson's disease is accompanied by an increase in the rate of glycolysis and a decrease in the rate of oxidative phosphorylation within synaptic mitochondria. This is consistent with independent experimental reports of a compensatory switching of bioenergetic pathways in the putamen of post-mortem Parkinson's disease patients. Ongoing work, in the context of the SysMedPD project is aimed at computational prediction of mitochondrial drug targets to slow the progression of neurodegeneration in the subset of Parkinson's disease patients with overt mitochondrial dysfunction.

Keywords: bioenergetics, mitochondria, Parkinson's disease, systems biochemistry

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Authors: Fabian Velasquez, John Espitia, Henry Hernadez, Sebastian Escobar, Jader Rodriguez

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Non-centrifuged cane sugar (NCS) is a concentrated product obtained through the evaporation of water contain from sugarcane juice inopen heat exchangers (OE). The heat supplied to the evaporation stages is obtained from the cane bagasse through the thermochemical process of combustion, where the thermal energy released is transferred to OE by the flue gas. Therefore, the optimization of energy usage becomes essential for the proper design of the production process. For optimize the energy use, it is necessary modeling and simulation of heat transfer between the combustion gases and the juice and to understand the major mechanisms involved in the heat transfer. The main objective of this work was simulated heat transfer phenomena between the flue gas and open heat exchangers using Computational Fluid Dynamics model (CFD). The simulation results were compared to field measured data. Numerical results about temperature profile along the flue gas pipeline at the measurement points are in good accordance with field measurements. Thus, this study could be of special interest in design NCS production process and the optimization of the use of energy.

Keywords: mathematical modeling, design variables, computational fluid dynamics, overall thermal efficiency

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Authors: Hema Bhardwaj, D. Srinivasa Rao

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Technology for analysing, processing, and extracting meaningful data from enormous and complicated datasets can be termed as "big data." The technique of big data mining and big data analysis is extremely helpful for business movements such as making decisions, building organisational plans, researching the market efficiently, improving sales, etc., because typical management tools cannot handle such complicated datasets. Special computational and statistical issues, such as measurement errors, noise accumulation, spurious correlation, and storage and scalability limitations, are brought on by big data. These unique problems call for new computational and statistical paradigms. This research paper offers an overview of the literature on big data mining, its process, along with problems and difficulties, with a focus on the unique characteristics of big data. Organizations have several difficulties when undertaking data mining, which has an impact on their decision-making. Every day, terabytes of data are produced, yet only around 1% of that data is really analyzed. The idea of the mining and analysis of data and knowledge discovery techniques that have recently been created with practical application systems is presented in this study. This article's conclusion also includes a list of issues and difficulties for further research in the area. The report discusses the management's main big data and data mining challenges.

Keywords: big data, data mining, data analysis, knowledge discovery techniques, data mining challenges

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Authors: Jorge Lus Nisperuza Toledo, Juan Pablo Rubio Ospina, Daniel Santiago Umana, Hector Alejandro Alvarez

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This work develops and implements computational codes to calculate the optimal launch trajectories for sending a probe from the earth to different planets of the Solar system, making use of trajectories of the Hohmann and No-Hohmann type and gravitational assistance in intermediate steps. Specifically, the orbital elements, the graphs and the dynamic simulations of the trajectories for sending a probe from the Earth towards the planets Mercury, Venus, Mars, Jupiter, and Saturn are obtained. A detailed study was made of the state vectors of the position and orbital velocity of the considered planets in order to determine the optimal trajectories of the probe. For this purpose, computer codes were developed and implemented to obtain the orbital elements of the Mariner 10 (Mercury), Magellan (Venus), Mars Global Surveyor (Mars) and Voyager 1 (Jupiter and Saturn) missions, as an exercise in corroborating the algorithms. This exercise gives validity to computational codes, allowing to find the orbital elements and the simulations of trajectories of three future interplanetary missions with specific launch windows.

Keywords: gravitational assistance, Hohmann’s trajectories, interplanetary mission, orbital elements

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Authors: Peter Fornaro, Lothar Schmitt

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The Digital Humanities Lab and the Institute of Art History at the University of Basel are collaborating in the SNSF research project ‘Digital Materiality’. Its goal is to develop and enhance existing methods for the digital reproduction of cultural heritage objects in order to support art historical research. One part of the project focuses on the visualization of a small eye-catching group of early prints that are noteworthy for their subtle reliefs and glossy surfaces. Additionally, this group of objects – known as ‘paste prints’ – is characterized by its fragile state of preservation. Because of the brittle substances that were used for their production, most paste prints are heavily damaged and thus very hard to examine. These specific material properties make a photographic reproduction extremely difficult. To obtain better results we are working with Reflectance Transformation Imaging (RTI), a computational photographic method that is already used in archaeological and cultural heritage research. This technique allows documenting how three-dimensional surfaces respond to changing lighting situations. Our first results show that RTI can capture the material properties of paste prints and their current state of preservation more accurately than conventional photographs, although there are limitations with glossy surfaces because the mathematical models that are included in RTI are kept simple in order to keep the software robust and easy to use. To improve the method, we are currently developing tools for a more detailed analysis and simulation of the reflectance behavior. An enhanced analytical model for the representation and visualization of gloss will increase the significance of digital representations of cultural heritage objects. For collaborative efforts, we are working on a web-based viewer application for RTI images based on WebGL in order to make acquired data accessible to a broader international research community. At the ICDH Conference, we would like to present unpublished results of our work and discuss the implications of our concept for art history, computational photography and heritage science.

Keywords: art history, computational photography, paste prints, reflectance transformation imaging

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Authors: R. Ouafi, F. Ouafi

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We study the problem of cutting a rectangular material entity into smaller sub-entities of trapezoidal forms with minimum waste of the material. This problem will be denoted TCP (Trapezoidal Cutting Problem). The TCP has many applications in manufacturing processes of various industries: pipe line design (petro chemistry), the design of airfoil (aeronautical) or cuts of the components of textile products. We introduce an orthogonal build to provide the optimal horizontal and vertical homogeneous strips. In this paper we develop a general heuristic search based upon orthogonal build. By solving two one-dimensional knapsack problems, we combine the horizontal and vertical homogeneous strips to give a non orthogonal cutting pattern.

Keywords: combinatorial optimization, cutting problem, heuristic

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Authors: M. Khorshed Alam, H. Takaba

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The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

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Authors: Tanushree Jaitly, Shailendra Gupta, Leila Taher, Gerold Schuler, Julio Vera

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Genomics-based personalized medicine is a promising approach to fight aggressive tumors based on patient's specific tumor mutation and expression profiles. A remarkable case is, dendritic cell-based immunotherapy, in which tumor epitopes targeting patient's specific mutations are used to design a vaccine that helps in stimulating cytotoxic T cell mediated anticancer immunity. Here we present a computational pipeline for epitope-based personalized cancer vaccines using patient-specific haplotype and cancer mutation profiles. In the workflow proposed, we analyze Whole Exome Sequencing and RNA Sequencing patient data to detect patient-specific mutations and their expression level. Epitopes including the tumor mutations are computationally predicted using patient's haplotype and filtered based on their expression level, binding affinity, and immunogenicity. We calculate binding energy for each filtered major histocompatibility complex (MHC)-peptide complex using docking studies, and use this feature to select good epitope candidates further.

Keywords: cancer immunotherapy, epitope prediction, NGS data, personalized medicine

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Authors: Jonghyuk Yoon, Hyoungwoon Song

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Recently, there are lots of increasing interest in a smart farming that represents application of modern Information and Communication Technologies (ICT) into agriculture since it provides a methodology to optimize production efficiencies by managing growing conditions of crops automatically. In order to obtain high performance and stability for smart greenhouse, it is important to identify the effect of various working parameters such as capacity of ventilation fan, vent opening area and etc. In the present study, a 3-dimensional CFD (Computational Fluid Dynamics) simulation for single-span greenhouse was conducted using the commercial program, Ansys CFX 18.0. The numerical simulation for single-span greenhouse was implemented to figure out the internal thermal and flow characteristics. In order to numerically model solar radiation that spread over a wide range of wavelengths, the multiband model that discretizes the spectrum into finite bands of wavelength based on Wien’s law is applied to the simulation. In addition, absorption coefficient of vinyl varied with the wavelength bands is also applied based on Beer-Lambert Law. To validate the numerical method applied herein, the numerical results of the temperature at specific monitoring points were compared with the experimental data. The average error rates (12.2~14.2%) between them was shown and numerical results of temperature distribution are in good agreement with the experimental data. The results of the present study can be useful information for the design of various greenhouses. This work was supported by Korea Institute of Planning and Evaluation for Technology in Food, Agriculture, Forestry and Fisheries (IPET) through Advanced Production Technology Development Program, funded by Ministry of Agriculture, Food and Rural Affairs (MAFRA)(315093-03).

Keywords: single-span greenhouse, CFD (computational fluid dynamics), solar radiation, multiband model, absorption coefficient

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Authors: N. Amraoui, D. Hammoutene

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We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.

Keywords: chemistry, biology, density functional method, orbital interactions

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Authors: Camille Perréard, Yoann Ladner, Fanny D'Orlyé, Stéphanie Descroix, Vélan Taniga, Anne Varenne, Cédric Guyon, Michael. Tatoulian, Frédéric Kanoufi, Cyrine Slim, Sophie Griveau, Fethi Bedioui

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The development of micro total analysis systems is of major interest for contaminant and biomarker analysis. As a lab-on-chip integrates all steps of an analysis procedure in a single device, analysis can be performed in an automated format with reduced time and cost, while maintaining performances comparable to those of conventional chromatographic systems. Moreover, these miniaturized systems are either compatible with field work or glovebox manipulations. This work is aimed at developing an analytical microsystem for trace and ultra trace quantitation in complex matrices. The strategy consists in the integration of a sample pretreatment step within the lab-on-chip by a confinement zone where selective ligands are immobilized for target extraction and preconcentration. Aptamers were chosen as selective ligands, because of their high affinity for all types of targets (from small ions to viruses and cells) and their ease of synthesis and functionalization. This integrated target extraction and concentration step will be followed in the microdevice by an electrokinetic separation step and an on-line detection. Polymers consisting of cyclic olefin copolymer (COC) or fluoropolymer (Dyneon THV) were selected as they are easy to mold, transparent in UV-visible and have high resistance towards solvents and extreme pH conditions. However, because of their low chemical reactivity, surface treatments are necessary. For the design of this miniaturized diagnostics, we aimed at modifying the microfluidic system at two scales : (1) on the entire surface of the microsystem to control the surface hydrophobicity (so as to avoid any sample wall adsorption) and the fluid flows during electrokinetic separation, or (2) locally so as to immobilize selective ligands (aptamers) on restricted areas for target extraction and preconcentration. We developed different novel strategies for the surface functionalization of COC and Dyneon, based on plasma, chemical and /or electrochemical approaches. In a first approach, a plasma-induced immobilization of brominated derivatives was performed on the entire surface. Further substitution of the bromine by an azide functional group led to covalent immobilization of ligands through “click” chemistry reaction between azides and terminal alkynes. COC and Dyneon materials were characterized at each step of the surface functionalization procedure by various complementary techniques to evaluate the quality and homogeneity of the functionalization (contact angle, XPS, ATR). With the objective of local (micrometric scale) aptamer immobilization, we developed an original electrochemical strategy on engraved Dyneon THV microchannel. Through local electrochemical carbonization followed by adsorption of azide-bearing diazonium moieties and covalent linkage of alkyne-bearing aptamers through click chemistry reaction, typical dimensions of immobilization zones reached the 50 µm range. Other functionalization strategies, such as sol-gel encapsulation of aptamers, are currently investigated and may also be suitable for the development of the analytical microdevice. The development of these functionalization strategies is the first crucial step in the design of the entire microdevice. These strategies allow the grafting of a large number of molecules for the development of new analytical tools in various domains like environment or healthcare.

Keywords: alkyne-azide click chemistry (CuAAC), electrochemical modification, microsystem, plasma bromination, surface functionalization, thermoplastic polymers

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Authors: Huixia Shi, Can Hu, Jun Zhu, Hongling Guo, Haiyan Li, Hongyan Du

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The identification of human body fluids during forensic investigations is a critical step to determine key details, and present strong evidence to testify criminal in a case. With the popularity of DNA and improved detection technology, the potential question must be revolved that whether the suspect’s DNA derived from saliva or semen, menstrual or peripheral blood, how to identify the red substance or aged blood traces on the spot is blood; How to determine who contribute the right one in mixed stains. In recent years, molecular approaches have been developing increasingly on mRNA, miRNA, DNA methylation and microbial markers, but appear expensive, time-consuming, and destructive disadvantages. Physicochemical methods are utilized frequently such us scanning electron microscopy/energy spectroscopy and X-ray fluorescence and so on, but results only showing one or two characteristics of body fluid itself and that out of working in unknown or mixed body fluid stains. This paper focuses on using chemistry methods Raman spectroscopy and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry to discriminate species of peripheral blood, menstrual blood, semen, saliva, vaginal secretions, urine or sweat. Firstly, non-destructive, confirmatory, convenient and fast Raman spectroscopy method combined with more accurate matrix-assisted laser desorption/ionization time-of-flight mass spectrometry method can totally distinguish one from other body fluids. Secondly, 11 spectral signatures and specific metabolic molecules have been obtained by analysis results after 70 samples detected. Thirdly, Raman results showed peripheral and menstrual blood, saliva and vaginal have highly similar spectroscopic features. Advanced statistical analysis of the multiple Raman spectra must be requested to classify one to another. On the other hand, it seems that the lactic acid can differentiate peripheral and menstrual blood detected by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry, but that is not a specific metabolic molecule, more sensitivity ones will be analyzed in a forward study. These results demonstrate the great potential of the developed chemistry methods for forensic applications, although more work is needed for method validation.

Keywords: body fluids, identification, Raman spectroscopy, matrix-assisted laser desorption/ionization time-of-flight mass spectrometry

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Authors: Choonsik Lee, Les Folio

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Pregnant patients may undergo CT in emergencies unrelated with pregnancy, and potential risk to the developing fetus is of concern. It is critical to accurately estimate fetal organ doses in CT scans. We developed a fetal organ dose calculation tool using pregnancy-specific computational phantoms combined with Monte Carlo radiation transport techniques. We adopted a series of pregnancy computational phantoms developed at the University of Florida at the gestational ages of 8, 10, 15, 20, 25, 30, 35, and 38 weeks (Maynard et al. 2011). More than 30 organs and tissues and 20 skeletal sites are defined in each fetus model. We calculated fetal organ dose-normalized by CTDIvol to derive organ dose conversion coefficients (mGy/mGy) for the eight fetuses for consequential slice locations ranging from the top to the bottom of the pregnancy phantoms with 1 cm slice thickness. Organ dose from helical scans was approximated by the summation of doses from multiple axial slices included in the given scan range of interest. We then compared dose conversion coefficients for major fetal organs in the abdominal-pelvis CT scan of pregnancy phantoms with the uterine dose of a non-pregnant adult female computational phantom. A comprehensive library of organ conversion coefficients was established for the eight developing fetuses undergoing CT. They were implemented into an in-house graphical user interface-based computer program for convenient estimation of fetal organ doses by inputting CT technical parameters as well as the age of the fetus. We found that the esophagus received the least dose, whereas the kidneys received the greatest dose in all fetuses in AP scans of the pregnancy phantoms. We also found that when the uterine dose of a non-pregnant adult female phantom is used as a surrogate for fetal organ doses, root-mean-square-error ranged from 0.08 mGy (8 weeks) to 0.38 mGy (38 weeks). The uterine dose was up to 1.7-fold greater than the esophagus dose of the 38-week fetus model. The calculation tool should be useful in cases requiring fetal organ dose in emergency CT scans as well as patient dose monitoring.

Keywords: computed tomography, fetal dose, pregnant women, radiation dose

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Authors: Ivan Ashif Ardhana, Intan Mahanani

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Chemistry education tends to change from triplet representation among macroscopic, microscopic, and symbolic to tetrahedron shape. This change set the aspect of human element on the top of learning. Meaning that students are expected to solve the problems involving the ethic, morality, and humanity through the class. Ability to solve the problems connecting either theories or applications is called scientific literacy which have been implemented in curriculum 2013 implicitly. Scientific literacy has an aspect of nature science and critical thinking. Both can be integrated to learning using scientific approach and scientific inquiry. Unfortunately, students’ ability of scientific literacy in Indonesia is far from expectation. A survey from PISA had proven it. Scientific literacy of Indonesian students is always at bottom five position from 2002 till 2012. Improving a scientific literacy needs many efforts against them. Developing an instructional material based on scientific approach is one kind of that efforts. Instructional material contains both aspect of nature of science and critical thinking which is instructed explicitly to improve the students’ understanding about science. Developing goal is to produce a prototype and an instructional material using scientific approach whose chapter is chemical bonding and intermolecular forces for high school students grade ten. As usual, the material is subjected to get either quantitative mark or suggestion through validation process using validation sheet instrument. Development model is adapted from 4D model containing four steps. They are define, design, develop, and disseminate. Nevertheless, development of instructional material had only done until third step. The final step wasn’t done because of time, cost, and energy limitations. Developed instructional material had been validated by four validators. They are coming from chemistry lecture and high school’s teacher which two at each. The result of this development research shown the average of quantitative mark of students’ book is 92.75% with very proper in criteria. Given at same validation process, teacher’s guiding book got the average mark by 96.98%, similar criteria with students’ book. Qualitative mark including both comments and suggestions resulted from validation process were used as consideration for the revision. The result concluded us how the instructional materials using scientific approach to explicit nature of science and critical thinking on the topic of chemical bonding and intermolecular forces are very proper if they are used at learning activity.

Keywords: critical thinking, instructional material, nature of science, scientific literacy

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Authors: Jinliang Yuan, Jong-Sung Yu, Bengt Sundén

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A computational fluid dynamics (CFD) model is developed for rechargeable non-aqueous electrolyte lithium-air batteries with a partial opening for oxygen supply to the cathode. Multi-phase transport phenomena occurred in the battery are considered, including dissolved lithium ions and oxygen gas in the liquid electrolyte, solid-phase electron transfer in the porous functional materials and liquid-phase charge transport in the electrolyte. These transport processes are coupled with the electrochemical reactions at the active surfaces, and effects of discharge reaction-generated solid Li2O2 on the transport properties and the electrochemical reaction rate are evaluated and implemented in the model. The predicted results are discussed and analyzed in terms of the spatial and transient distribution of various parameters, such as local oxygen concentration, reaction rate, variable solid Li2O2 volume fraction and porosity, as well as the effective diffusion coefficients. It is found that the effect of the solid Li2O2 product deposited at the solid active surfaces is significant on the transport phenomena and the overall battery performance.

Keywords: Computational Fluid Dynamics (CFD), modeling, multi-phase, transport phenomena, lithium-air battery

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Authors: Chro Kawyan

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Endothelin-1 (ET-1), the principal individual from the newfound mammalian endothelin group of organically dynamic peptides, was initially distinguished as a 21 buildup powerful vasoconstrictor peptide in vascular endothelial cells. However, it has since been demonstrated to have a wide range of pharmacological activities in tissues both inside and outside the cardiovascular system. Additionally, peptides that have a striking resemblance to ET-1 have been identified as the primary toxic component of snake venom. In addition, late examinations have proposed that warm blooded creatures, including people, produce three unmistakable individuals from this peptide family, ET-1, ET-2 and ET-J, which might have various profiles of organic action and may follow up on particular subtypes of endothelin receptor. Masashi Yanagisawa and Tomoh Masaki survey the ongoing status of the organic chemistry and sub-atomic science of endothelin.

Keywords: thelin, microbiology, molecular biology, cell

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Authors: Halison da Silva Pereira, Ciro Sobrinho Campolina Martins, Vitor Mainenti Leal Lopes

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Long range performance is a goal for aircraft configuration optimization. Blended Wing Body (BWB) is presented in many works of literature as the most aerodynamically efficient design for a fixed-wing aircraft. Because of its high weight to thrust ratio, BWB is the ideal configuration for many Unmanned Aerial Vehicle (UAV) missions on geomatics applications. In this work, a BWB aerodynamic design for typical light geomatics payload is presented. Aerodynamic non-dimensional coefficients are predicted using low Reynolds number computational techniques (3D Panel Method) and wing parameters like aspect ratio, taper ratio, wing twist and sweep are optimized for high cruise performance and flight quality. The methodology of this work is a summary of tailless aircraft wing design and its application, with appropriate computational schemes, to light UAV subjected to low Reynolds number flows leads to conclusions like the higher performance and flight quality of thicker airfoils in the airframe body and the benefits of using aerodynamic twist rather than just geometric.

Keywords: blended wing body, low Reynolds number, panel method, UAV

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Authors: D. S. Naumann, B. J. Evans, O. Hassan

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This paper outlines the development of an automated aerodynamic optimisation algorithm using a novel method of parameterising a computational mesh by employing user–defined control nodes. The shape boundary movement is coupled to the movement of the novel concept of the control nodes via a quasi-1D-linear deformation. Additionally, a second order smoothing step has been integrated to act on the boundary during the mesh movement based on the change in its second derivative. This allows for both linear and non-linear shape transformations dependent on the preference of the user. The domain mesh movement is then coupled to the shape boundary movement via a Delaunay graph mapping. A Modified Cuckoo Search (MCS) algorithm is used for optimisation within the prescribed design space defined by the allowed range of control node displacement. A finite volume compressible NavierStokes solver is used for aerodynamic modelling to predict aerodynamic design fitness. The resulting coupled algorithm is applied to a range of test cases in two dimensions including the design of a subsonic, transonic and supersonic intake and the optimisation approach is compared with more conventional optimisation strategies. Ultimately, the algorithm is tested on a three dimensional wing optimisation case.

Keywords: mesh movement, aerodynamic shape optimization, cuckoo search, shape parameterisation

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Authors: Syed Khurram Mahmud, Athar Naveed, Shoaib Arif

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Beamforming is a signal processing technique extensively utilized in wireless communications and radars for desired signal intensification and interference signal minimization through spatial selectivity. In this paper, we present a method for calculation of optimal weight vectors for smart antenna array, to achieve a directive pattern during transmission and selective reception in interference prone environment. In proposed scheme, Mutual Information (MI) extrema are evaluated through an energy constrained objective function, which is based on a-priori information of interference source and desired array factor. Signal to Interference plus Noise Ratio (SINR) performance is evaluated for both transmission and reception. In our scheme, MI is presented as an index to identify trade-off between information gain, SINR, illumination time and spatial selectivity in an energy constrained optimization problem. The employed method yields lesser computational complexity, which is presented through comparative analysis with conventional methods in vogue. MI based beamforming offers enhancement of signal integrity in degraded environment while reducing computational intricacy and correlating key performance indicators.

Keywords: beamforming, interference, mutual information, wireless communications

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Authors: Saeed Asiri

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The Novel Automated System (NAS) has the control system of the level of chlorine and acid (i.e. pH level) through a feedback in three forms of synchronous alerts. The feedback is in the form of an alert voice, a visible color, and a message on a digital screen. In addition, NAS contains a slide-in container in which chemicals are used to treat the problems of chlorine and acid levels independently. Moreover, NAS has a net in front of it to clean the pool on the surface of the water from leaves and wastes and so on which is controlled through a remote control. The material used is a lightweight aluminum with mechanical and electric parts integrated with each other. In fact, NAS is qualified to serve as an assistant security guard for swimming pools because it has the characteristics that make it unique and smart.

Keywords: novel automated system, pool safety, maintenance, pH level, digital screen

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Authors: Yousef Almutairi, Yajue Wu

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Various large-scale trends have characterized the current century thus far, including increasing shifts towards urbanization and greater movement. It is predicted that there will be 9.3 billion people on Earth in 2050 and that over two-thirds of this population will be city dwellers. Moreover, in larger cities worldwide, mass transportation systems, including underground systems, have grown to account for the majority of travel in those settings. Underground networks are vulnerable to fires, however, endangering travellers’ safety, with various examples of fire outbreaks in this setting. This study aims to increase knowledge of the impacts of extreme climatic conditions on fires, including the role of the high ambient temperatures experienced in Middle Eastern countries and specifically in Saudi Arabia. This is an element that is not always included when assessments of fire safety are made (considering visibility, temperatures, and flows of smoke). This paper focuses on a tunnel within Riyadh’s underground system as a case study and includes simulations based on computational fluid dynamics using ANSYS Fluent, which investigates the impact of various ventilation systems while identifying smoke density, speed, pressure and temperatures within this tunnel.

Keywords: fire, subway tunnel, CFD, mechanical ventilation, smoke, temperature, harsh weather

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Authors: Shankaran Sitarama

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Teamwork is an extremely effective pedagogical tool in engineering education. New Product Development (NPD) has been an effective strategy of companies to streamline and bring innovative products and solutions to customers. Thus, Engineering curriculum in many schools, some collaboratively with business schools, have brought NPD into the curriculum at the graduate level. Teamwork is invariably used during instruction, where students work in teams to come up with new products and solutions. There is a significant emphasis of grade on the semester long teamwork for it to be taken seriously by students. As the students work in teams and go through this process to develop the new product prototypes, their effectiveness and learning to a great extent depends on how they function as a team and go through the creative process, come together, and work towards the common goal. A core attribute of a successful NPD team is their creativity and innovation. The team needs to be creative as a group, generating a breadth of ideas and innovative solutions that solve or address the problem they are targeting and meet the user’s needs. They also need to be very efficient in their teamwork as they work through the various stages of the development of these ideas resulting in a POC (proof-of-concept) implementation or a prototype of the product. The simultaneous requirement of teams to be creative and at the same time also converge and work together imposes different types of tensions in their team interactions. These ideational tensions / conflicts and sometimes relational tensions / conflicts are inevitable. Effective teams will have to deal with the Team dynamics and manage it to be resilient enough and yet be creative. This research paper provides a computational analysis of the teams’ communication that is reflective of the team dynamics, and through a superimposition of latent semantic analysis with social network analysis, provides a computational methodology of arriving at patterns of visual interaction. These team interaction patterns have clear correlations to the team dynamics and provide insights into the functioning and thus the effectiveness of the teams. 23 student NPD teams over 2 years of a course on Managing NPD that has a blend of engineering and business school students is considered, and the results are presented. It is also correlated with the teams’ detailed and tailored individual and group feedback and self-reflection and evaluation questionnaire.

Keywords: team dynamics, social network analysis, team interaction patterns, new product development teamwork, NPD teams

Procedia PDF Downloads 101

Authors: Igor A. Krichtafovitch

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The evolutionary processes are not linear. Long periods of quiet and slow development turn to rather rapid emergences of new species and even phyla. During Cambrian explosion, 22 new phyla were added to the previously existed 3 phyla. Contrary to the common credence the natural selection or a survival of the fittest cannot be accounted for the dominant evolution vector which is steady and accelerated advent of more complex and more intelligent living organisms. Neither Darwinism nor alternative concepts including panspermia and intelligent design propose a satisfactory solution for these phenomena. The proposed hypothesis offers a logical and plausible explanation of the evolutionary processes in general. It is based on two postulates: a) the Biosphere is a single living organism, all parts of which are interconnected, and b) the Biosphere acts as a giant biological supercomputer, storing and processing the information in digital and analog forms. Such supercomputer surpasses all human-made computers by many orders of magnitude. Living organisms are the product of intelligent creative action of the biosphere supercomputer. The biological evolution is driven by growing amount of information stored in the living organisms and increasing complexity of the biosphere as a single organism. Main evolutionary vector is not a survival of the fittest but an accelerated growth of the computational complexity of the living organisms. The following postulates may summarize the proposed hypothesis: biological evolution as a natural life origin and development is a reality. Evolution is a coordinated and controlled process. One of evolution’s main development vectors is a growing computational complexity of the living organisms and the biosphere’s intelligence. The intelligent matter which conducts and controls global evolution is a gigantic bio-computer combining all living organisms on Earth. The information is acting like a software stored in and controlled by the biosphere. Random mutations trigger this software, as is stipulated by Darwinian Evolution Theories, and it is further stimulated by the growing demand for the Biosphere’s global memory storage and computational complexity. Greater memory volume requires a greater number and more intellectually advanced organisms for storing and handling it. More intricate organisms require the greater computational complexity of biosphere in order to keep control over the living world. This is an endless recursive endeavor with accelerated evolutionary dynamic. New species emerge when two conditions are met: a) crucial environmental changes occur and/or global memory storage volume comes to its limit and b) biosphere computational complexity reaches critical mass capable of producing more advanced creatures. The hypothesis presented here is a naturalistic concept of life creation and evolution. The hypothesis logically resolves many puzzling problems with the current state evolution theory such as speciation, as a result of GM purposeful design, evolution development vector, as a need for growing global intelligence, punctuated equilibrium, happening when two above conditions a) and b) are met, the Cambrian explosion, mass extinctions, happening when more intelligent species should replace outdated creatures.

Keywords: supercomputer, biological evolution, Darwinism, speciation

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Authors: M. Beusink, E. W. C. Coenen

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The increased application of novel structural materials, such as high grade asphalt, concrete and laminated composites, has sparked the need for a better understanding of the often complex, non-linear mechanical behavior of such materials. The effective macroscopic mechanical response is generally dependent on the applied load path. Moreover, it is also significantly influenced by the microstructure of the material, e.g. embedded fibers, voids and/or grain morphology. At present, multiscale techniques are widely adopted to assess micro-macro interactions in a numerically efficient way. Computational homogenization techniques have been successfully applied over a wide range of engineering cases, e.g. cases involving first order and second order continua, thin shells and cohesive zone models. Most of these homogenization methods rely on Representative Volume Elements (RVE), which model the relevant microstructural details in a confined volume. Imposed through kinematical constraints or boundary conditions, a RVE can be subjected to a microscopic load sequence. This provides the RVE's effective stress-strain response, which can serve as constitutive input for macroscale analyses. Simultaneously, such a study of a RVE gives insight into fine scale phenomena such as microstructural damage and its evolution. It has been reported by several authors that the type of boundary conditions applied to the RVE affect the resulting homogenized stress-strain response. As a consequence, dedicated boundary conditions have been proposed to appropriately deal with this concern. For the specific case of a planar assumption for the analyzed structure, e.g. plane strain, axisymmetric or plane stress, this assumption needs to be addressed consistently in all considered scales. Although in many multiscale studies a planar condition has been employed, the related impact on the multiscale solution has not been explicitly investigated. This work therefore focuses on the influence of the planar assumption for multiscale modeling. In particular the plane stress case is highlighted, by proposing three different implementation strategies which are compatible with a first-order computational homogenization framework. The first method consists of applying classical plane stress theory at the microscale, whereas with the second method a generalized plane stress condition is assumed at the RVE level. For the third method, the plane stress condition is applied at the macroscale by requiring that the resulting macroscopic out-of-plane forces are equal to zero. These strategies are assessed through a numerical study of a thin walled structure and the resulting effective macroscale stress-strain response is compared. It is shown that there is a clear influence of the length scale at which the planar condition is applied.

Keywords: first-order computational homogenization, planar analysis, multiscale, microstrucutures

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Authors: Tytus Tulwin, Rafal Sochaczewski, Ksenia Siadkowska

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Designing a new engine requires a large number of different cases to be considered. Especially different injector parameters and combustion chamber geometries. This is essential when developing an engine with unconventional build – compression ignition, two-stroke operating with direct side injection. Computational Fluid Dynamics modelling allows to test those different conditions and seek for the best conditions with correct combustion. This research presents the combustion results for different injector and combustion chamber cases. The shape of combustion chamber is different than for conventional engines as it requires side injection. This completely changes the optimal shape for the given condition compared to standard automotive heart shaped combustion chamber. Because the injection is not symmetrical there is a strong influence of cylinder swirl and piston motion on the injected fuel stream. The results present the fuel injection phenomena allowing to predict the right injection parameters for a maximum combustion efficiency and minimum piston heat loads. Acknowledgement: This work has been realized in the cooperation with The Construction Office of WSK "PZL-KALISZ" S.A." and is part of Grant Agreement No. POIR.01.02.00-00-0002/15 financed by the Polish National Centre for Research and Development.

Keywords: CFD, combustion, injection, opposed piston

Procedia PDF Downloads 265

Authors: Lauren B. Birney

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The envisioned long-term outcome of this three-year research, and implementation plan is for 1) teachers and students to design and build their own computational models of real-world environmental-human health phenomena occurring within the context of the “Human Harbor” and 2) project researchers to evaluate the degree to which these integrated Computer Science (CS) education experiences in New York City (NYC) public school classrooms (PreK-12) impact students’ computational-technical skill development, job readiness, career motivations, and measurable abilities to understand, articulate, and solve the underlying phenomena at the center of their models. This effort builds on the partnership’s successes over the past eight years in developing a benchmark Model of restoration-based Science, Technology, Engineering, and Math (STEM) education for urban public schools and achieving relatively broad-based implementation in the nation’s largest public school system. The Billion Oyster Project Curriculum and Community Enterprise for Restoration Science (BOP-CCERS STEM + Computing) curriculum, teacher professional developments, and community engagement programs have reached more than 200 educators and 11,000 students at 124 schools, with 84 waterfront locations and Out of School of Time (OST) programs. The BOP-CCERS Partnership is poised to develop a more refined focus on integrating computer science across the STEM domains; teaching industry-aligned computational methods and tools; and explicitly preparing students from the city’s most under-resourced and underrepresented communities for upwardly mobile careers in NYC’s ever-expanding “digital economy,” in which jobs require computational thinking and an increasing percentage require discreet computer science technical skills. Project Objectives include the following: 1. Computational Thinking (CT) Integration: Integrate computational thinking core practices across existing middle/high school BOP-CCERS STEM curriculum as a means of scaffolding toward long term computer science and computational modeling outcomes. 2. Data Science and Data Analytics: Enabling Researchers to perform interviews with Teachers, students, community members, partners, stakeholders, and Science, Technology, Engineering, and Mathematics (STEM) industry Professionals. Collaborative analysis and data collection were also performed. As a centerpiece, the BOP-CCERS partnership will expand to include a dedicated computer science education partner. New York City Department of Education (NYCDOE), Computer Science for All (CS4ALL) NYC will serve as the dedicated Computer Science (CS) lead, advising the consortium on integration and curriculum development, working in tandem. The BOP-CCERS Model™ also validates that with appropriate application of technical infrastructure, intensive teacher professional developments, and curricular scaffolding, socially connected science learning can be mainstreamed in the nation’s largest urban public school system. This is evidenced and substantiated in the initial phases of BOP-CCERS™. The BOP-CCERS™ student curriculum and teacher professional development have been implemented in approximately 24% of NYC public middle schools, reaching more than 250 educators and 11,000 students directly. BOP-CCERS™ is a fully scalable and transferable educational model, adaptable to all American school districts. In all settings of the proposed Phase IV initiative, the primary beneficiary group will be underrepresented NYC public school students who live in high-poverty neighborhoods and are traditionally underrepresented in the STEM fields, including African Americans, Latinos, English language learners, and children from economically disadvantaged households. In particular, BOP-CCERS Phase IV will explicitly prepare underrepresented students for skilled positions within New York City’s expanding digital economy, computer science, computational information systems, and innovative technology sectors.

Keywords: computer science, data science, equity, diversity and inclusion, STEM education

Procedia PDF Downloads 49