Search results for: molecular dynamics simulation.

Authors: Revanth Rallapalli

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Manually dispensing solids and powders can be difficult as it requires gradually pour and check the amount on the scale to be dispensed. Current systems are manual and non-continuous in nature and are user-dependent and difficult to control powder dispensation. Recurrent dosing of powdered medicines in precise amounts quickly and accurately has been an all-time challenge. Various new powder dispensing mechanisms are being designed to overcome these challenges. A battery-operated screw conveyor mechanism is being innovated to overcome the above problems faced. These inventions are numerically evaluated at the concept development level by employing Computational Fluid Dynamics (CFD) of gas-solids multiphase flow systems. CFD has been very helpful in development of such devices saving time and money by reducing the number of prototypes and testing. Furthermore, this paper describes a simulation of powder dispensation from the trocar’s end by considering the powder as secondary flow in air, is simulated by using the technique called Dense Discrete Phase Model incorporated with Kinetic Theory of Granular Flow (DDPM-KTGF). By considering the volume fraction of powder as 50%, the transportation of powder from the inlet side to trocar’s end side is done by rotation of the screw conveyor. Thus, the performance is calculated for a 1-sec time frame in an unsteady computation manner. This methodology will help designers in developing design concepts to improve the dispensation and also at the effective area within a quick turnaround time frame.

Keywords: DDPM-KTGF, gas-solids multiphase flow, screw conveyor, Unsteady

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Authors: Gerardo Ayala Jaimes, Gilberto Gonzalez Avalos, Allen A. Castillo, Alejandra Jiménez Vega

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The modeling of a single-phase cycloconverter in Bond Graph is presented, which includes an alternating current power supply, hybrid dynamics, switch control, and resistive load; this approach facilitates the integration of systems across different energy domains and structural analysis. Cycloconverters, used in motor control, demonstrate the viability of graphical modeling. The use of Bonds is proposed to model the hybrid interaction of the system, and the results are displayed through simulations using 20Sim and Multisim software. The motivation behind developing these models with a graphical approach is to design and build low-cost energy converters, thereby making the main contribution of this document the modeling and simulation of a single-phase cycloconverter.

Keywords: bond graph, hybrid system, rectifier, cycloconverter, modelling

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Authors: Nqobile Muleya, Winston Garira, Godwin Mchau

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Citrus Black Spot (CBS) is a fungal disease that is responsible for huge economical loss and poses a threat to the citrus industry worldwide. We construct a mathematical model framework for citrus black spot between fruits to characterise the dynamics of the disease development, paying attention to the pathogen life cycle. We have made an observation from the model analysis that the initial inoculum from ascomata is very important for disease development and thereafter it is no longer important due to conidia which is responsible for secondary infection. Most importantly, the model indicated that ascospores and conidia are very important parameters in developing citrus black spot within a short distance. The basic reproductive number and its importance in relation to citrus black spot persistence are outlined. A numerical simulation of the model was done to explain the theoretical findings.

Keywords: epidemiological modelling, Guidnardia citricarpa, life cycle stage, fungal, disease development

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Authors: Wataru Nakamura, Tomoaki Hashimoto, Liang-Kuang Chen

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This paper provides a state estimation method for automatic control systems of nonlinear vehicle dynamics. A nonlinear tire model is employed to represent the realistic behavior of a vehicle. In general, all the state variables of control systems are not precisedly known, because those variables are observed through output sensors and limited parts of them might be only measurable. Hence, automatic control systems must incorporate some type of state estimation. It is needed to establish a state estimation method for nonlinear vehicle dynamics with restricted measurable state variables. For this purpose, unscented Kalman filter method is applied in this study for estimating the state variables of nonlinear vehicle dynamics. The objective of this paper is to propose a state estimation method using unscented Kalman filter for nonlinear vehicle dynamics. The effectiveness of the proposed method is verified by numerical simulations.

Keywords: state estimation, control systems, observer systems, nonlinear systems

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Authors: Salem El-Tohami Ashoor

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Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Yanyan Zhang, Ziyu Diao, Zhentao Liu, Ruidong Yan

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The wear character of the main bearing is one of the critical indicators for the overhaul of an internal combustion engine, and the aim of this paper is to reveal the dynamic wear mechanism of the main bearings. A numerical simulation model combined multi-body dynamic equations of the engine, the average Reynolds equations of the bearing lubricant, asperity contact and wear model of the joint surfaces were established under typical operating conditions. The wear results were verified by experimental data, and then the influence of operating conditions, bearing clearance and cylinder pressure on the wear character of selected main bearings were analyzed. The results show that the contribution degree of different working conditions on the wear profile and depth of each bearing is obviously different, and the increase of joint clearance or cylinder pressure will accelerate the wear. The numerical model presented can be used to wear prognosis for joints and provide guidance for optimization design of sliding bearings.

Keywords: dynamic simulation, multi-body dynamics, sliding bearing, surface wear

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Authors: Shigeyuki Haruyama, I Made Gatot Karohika, Akinori Sato, Didik Nurhadiyanto, Ken Kaminishi

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Contact width and contact stress are important design parameters for optimizing corrugated metal gasket performance based on elastic and plastic contact stress. In this study, we used a three-layer metal gasket with Al, Cu, Ni as the outer layer, respectively. A finite element method was employed to develop simulation solution. The gasket model was simulated by using two simulation stages which are forming and tightening simulation. The simulation result shows that aluminum with tangent modulus, Ehal = Eal/150 has the highest slope for contact width. The slope of contact width for plastic mode gasket was higher than the elastic mode gasket.

Keywords: contact width, contact stress, layer, metal gasket, corrugated, simulation

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Authors: Sergio Alejandro Cuevas, Catherine Etchebest, Fernando Luis Barroso Da Silva

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The flavivirus genus has several organisms responsible for generating various diseases in humans. Special in Brazil, Zika (ZIKV), Dengue (DENV) and Yellow Fever (YFV) viruses have raised great health concerns due to the high number of cases affecting the area during the last years. Diagnostic is still a difficult issue since the clinical symptoms are highly similar. The understanding of their common structural/dynamical and biomolecular interactions features and differences might suggest alternative strategies towards differential serological diagnostics and therapeutic intervention. Due to their immunogenicity, the primary focus of this study was on the ZIKV, DENV and YFV non-structural proteins 1 (NS1) protein. By means of computational studies, we calculated the main physical chemical properties of this protein from different strains that are directly responsible for the biomolecular interactions and, therefore, can be related to the differential infectivity of the strains. We also mapped the electrostatic differences at both the sequence and structural levels for the strains from Uganda to Brazil that could suggest possible molecular mechanisms for the increase of the virulence of ZIKV. It is interesting to note that despite the small changes in the protein sequence due to the high sequence identity among the studied strains, the electrostatic properties are strongly impacted by the pH which also impact on their biomolecular interactions with partners and, consequently, the molecular viral biology. African and Asian strains are distinguishable. Exploring the interfaces used by NS1 to self-associate in different oligomeric states, and to interact with membranes and the antibody, we could map the strategy used by the ZIKV during its evolutionary process. This indicates possible molecular mechanisms that can explain the different immunological response. By the comparison with the known antibody structure available for the West Nile virus, we demonstrated that the antibody would have difficulties to neutralize the NS1 from the Brazilian strain. The present study also opens up perspectives to computationally design high specificity antibodies.

Keywords: zika, biomolecular interactions, electrostatic interactions, molecular mechanisms

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Authors: Pawel Skruch, Marek Dlugosz

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The paper starts with a general model of the temperature dynamics in buildings. The modelling approach relies on thermodynamics, in particular heat transfer, principles. The model considers heat loses by conduction and ventilation and internal heat gains. The parameters of the model can be determined uniquely from the geometry of the building and from thermal properties of construction materials. The model is presented using state space notation and this form is used in the control design procedure. A sliding surface is defined by the system output and the desired trajectory. The control law is designed to force the trajectory of the system from any initial condition to the sliding surface in finite time. The trajectory of the system after reaching the sliding surface remains on it. A simulation example is included to verify the approach and to demonstrate the achievable performance improvement by the proposed solution in the temperature control in buildings.

Keywords: modelling, building, temperature dynamics, sliding-mode control, sliding surface

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Authors: Tai-Young Park, Yangjin Park

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Introduction: This study analyzed a family therapy case involving a female client in her thirties with panic disorder (PD) in South Korea. We identified five stages of the psychological process in the development of PD and examined external situations, family dynamics, and psychological experiences at each stage. Method: The client, mother, sister, and husband participated in therapy. Researchers analyzed the transcripts, notes, and video recordings of the therapy sessions. A thematic analysis was used to examine the data and display our findings using a network. Results: The developmental process of PD was as follows: (1) formation of anxiety, (2) sheltered life, (3) crisis, (4) loss of safe haven, and (5) inner breakdown. Conclusion: The family dynamics that developed as a result of coping with external situations in each stage contributed to clients’ psychological experiences. These psychological experiences triggered anxiety, which led to the development of PD. Moreover, this study empirically suggests that family dynamics can be associated with a person’s internal experiences that could lead to PD. Our findings highlight the significance of functional family dynamics and coping patterns when facing difficult external situations or crises.

Keywords: developmental process, family therapy, panic disorder, psychological dynamics

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

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This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: Cheng Sheng, Yuemin Zhao, Chenlong Duan

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Air dense medium fluidized bed is a typical application of fluidization techniques for coal particle separation in arid areas, where it is costly to implement wet coal preparation technologies. In the last three decades, air dense medium fluidized bed, as an efficient dry coal separation technique, has been studied in many aspects, including energy and mass transfer, hydrodynamics, bubbling behaviors, etc. Despite numerous researches have been published, the fluidization features, especially dual dense medium fluidization features have been rarely reported. In dual dense medium fluidized beds, different combinations of different dense mediums play a significant role in fluidization quality variation, thus influencing coal separation efficiency. Moreover, to what extent different dense mediums mix and to what extent the two-component particulate mixture affects the fluidization performance and quality have been in suspense. The proposed work attempts to reveal underlying mechanisms of generation and evolution of two-component particulate mixture in the fluidization process. Based on computational fluid dynamics methods and discrete particle modelling, movement and evolution of dual dense mediums in air dense medium fluidized bed have been simulated. Dual dense medium fluidization experiments have been conducted. Electrical capacitance tomography was employed to investigate the distribution of two-component mixture in experiments. Underlying mechanisms involving two-component particulate fluidization are projected to be demonstrated with the analysis and comparison of simulation and experimental results.

Keywords: air dense medium fluidized bed, particle separation, computational fluid dynamics, discrete particle modelling

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Authors: Dmitry V. Fomichev, Vladimir V. Solonin

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This paper presents the findings from a numerical simulation of the flow in 37-rod fuel assembly models spaced by a double-wire trapezoidal wrapping as applied to the BREST-OD-300 experimental nuclear reactor. Data on a high static pressure distribution within the models, and equations for determining the fuel bundle flow friction factors have been obtained. Recommendations are provided on using the closing turbulence models available in the ANSYS Fluent. A comparative analysis has been performed against the existing empirical equations for determining the flow friction factors. The calculated and experimental data fit has been shown. An analysis into the experimental data and results of the numerical simulation of the BREST-OD-300 fuel rod assembly hydrodynamic performance are presented.

Keywords: BREST-OD-300, ware-spaces, fuel assembly, computation fluid dynamics

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Authors: Young Kwon Yang, In Sung Kang, Jung Ha Hwang, Jin Chul Park

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The present study is a foundational study for performance improvements on isolation wards to prevent proliferation of secondary infection of infectious diseases such as SARS, H1N1, and MERS inside hospitals. Accordingly, the present study conducted an analysis of the effect of sealing mechanisms and filling of openings on ensuring air tightness performance in isolation wards as well as simulation on air currents in improved isolation wards. The study method is as follows. First, previous studies on aerial infection type and mechanism were reviewed, and the review results were utilized as basic data of analysis on simulation of air current. Second, national and international legislations and regulations in relation to isolation wards as well as case studies on developed nations were investigated in order to identify the problems in isolation wards in Korea and improvement plans. Third, construction and facility plans were compared and analyzed between general and isolation wards focusing on large general hospitals in Korea, thereby conducting comparison and analysis on the performance and effects of air-tightness of general and isolation wards through CFD simulations. The study results showed that isolation wards had better air-tightness performance than that of general wards.

Keywords: AII Room, air-borne infection, CFD, computational fluid dynamics

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Authors: M. J. Uddin, M. M. Rahman

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Transient natural convective flow dynamics of nanofluids in a horizontal homocentric annulus using nonhomogeneous dynamic model has been experimented numerically. The simulation is carried out for four different shapes of the inner wall, which is either cylindrical, elliptical, square or triangular. The outer surface of the annulus is maintained at constant low temperature while the inner wall is maintained at a uniform temperature; higher than the outer one. The enclosure is permeated by a uniform magnetic field having variable orientation. The Brownian motion and thermophoretic deposition phenomena of the nanoparticles are taken into account in model construction. The governing nonlinear momentum, energy, and concentration equations are solved numerically using Galerkin weighted residual finite element method. To find the best performer, the local Nusselt number is demonstrated for different shapes of the inner wall. The heat transfer enhancement for different nanofluids for four different shapes of the inner wall is exhibited.

Keywords: nanofluids, annulus, nonhomogeneous dynamic model, heat transfer

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Authors: Ciro Moreno-Ramirez, Maria Tomas-Rodriguez, Simos A. Evangelou

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A motorcycle's front end links the front wheel to the motorcycle's chassis and has two main functions: the front wheel suspension and the vehicle steering. Up to this date, several suspension systems have been developed in order to achieve the best possible front end behavior, being the telescopic fork the most common one and already subjected to several years of study in terms of its kinematics, dynamics, stability and control. A motorcycle telescopic fork suspension model consists of a couple of outer tubes which contain the suspension components (coil springs and dampers) internally and two inner tubes which slide into the outer ones allowing the suspension travel. The outer tubes are attached to the frame through two triple trees which connect the front end to the main frame through the steering bearings and allow the front wheel to turn about the steering axis. This system keeps the front wheel's displacement in a straight line parallel to the steering axis. However, there exist alternative suspension designs that allow different trajectories of the front wheel with the suspension travel. In this contribution, the authors investigate an alternative front suspension system (Hossack suspension) and its influence on the motorcycle nonlinear dynamics to identify and reduce stability risks that a new suspension systems may introduce in the motorcycle dynamics. Based on an existing high-fidelity motorcycle mathematical model, the front end geometry is modified to accommodate a Hossack suspension system. It is characterized by a double wishbone design that varies the front end geometry on certain maneuverings and, consequently, the machine's behavior/response. It consists of a double wishbone structure directly attached to the chassis. In here, the kinematics of this system and its impact on the motorcycle performance/stability are analyzed and compared to the well known telescopic fork suspension system. The framework of this research is the mathematical modelling and numerical simulation. Full stability analyses are performed in order to understand how the motorcycle dynamics may be affected by the newly introduced front end design. This study is carried out by a combination of nonlinear dynamical simulation and root-loci methods. A modal analysis is performed in order to get a deeper understanding of the different modes of oscillation and how the Hossack suspension system affects them. The results show that different kinematic designs of a double wishbone suspension systems do not modify the general motorcycle's stability. The normal modes properties remain unaffected by the new geometrical configurations. However, these normal modes differ from one suspension system to the other. It is seen that the normal modes behaviour depends on various important dynamic parameters, such as the front frame flexibility, the steering damping coefficient and the centre of mass location.

Keywords: nonlinear mechanical systems, motorcycle dynamics, suspension systems, stability

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Authors: Jin A Ryu, Hee Sun Kim

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As the number of fire accidents is gradually raising, many studies have been reported on evacuation. Previous studies have mostly focused on evaluating the safety of evacuation and the risk of fire in particular buildings. However, studies on effects of various parameters on evacuation have not been nearly done. Therefore, this paper aims at observing evacuation time under the effect of fire initiated location. In this study, evacuation simulations are performed on a 5-floor building located in Seoul, South Korea using the commercial program, Fire Dynamics Simulator with Evacuation (FDS+EVAC). Only the fourth and fifth floors are modeled with an assumption that fire starts in a room located on the fourth floor. The parameter for evacuation simulations is location of fire initiation to observe the evacuation time and safety. Results show that the location of fire initiation is closer to exit, the more time is taken to evacuate. The case having the nearest location of fire initiation to exit has the lowest ratio of successful occupants to the total occupants. In addition, for safety evaluation, the evacuation time calculated from computer simulation model is compared with the tolerable evacuation time according to code in Japan. As a result, all cases are completed within the tolerable evacuation time. This study allows predicting evacuation time under various conditions of fire and can be used to evaluate evacuation appropriateness and fire safety of building.

Keywords: fire simulation, evacuation simulation, temperature, evacuation safety

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Authors: Jiří Barta

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The paper deals with simulation programs of spread of harmful substances. Air pollution has a direct impact on the quality of human life and environmental protection is currently a very hot topic. Therefore, the paper focuses on the simulation of release of harmful substances. The first part of article deals with perspectives and possibilities of implementation outputs of simulations programs into the system which is education and of practical training of the management staff during emergency events in the frame of critical infrastructure. The last part shows the practical testing and evaluation of simulation programs. Of the tested simulations software been selected Symos97. The tool offers advanced features for setting leakage. Gradually allows the user to model the terrain, location, and method of escape of harmful substances.

Keywords: Computer Simulation, Symos97, Spread, Simulation Software, Harmful Substances

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Authors: Guohua Cao, Xu Dong

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X-ray Fluorescence Molecular Imaging (XFMI) holds great promise as a low-cost molecular imaging modality for biomedical applications with high chemical sensitivity. However, for in vivo biomedical applications, a key technical bottleneck is the relatively low chemical sensitivity of XFMI, especially at a reasonably low radiation dose. In laboratory x-ray source based XFMI, one of the main factors that limits the chemical sensitivity of XFMI is the scattered x-rays. We will present our latest findings on improving the chemical sensitivity of XFMI using excitation beam spectrum optimization. XFMI imaging experiments on two mouse-sized phantoms were conducted at three different excitation beam spectra. Our results show that the minimum detectable concentration (MDC) of iodine can be readily increased by five times via excitation spectrum optimization. Findings from this investigation could find use for in vivo pre-clinical small-animal XFMI in the future.

Keywords: molecular imaging, X-ray fluorescence, chemical sensitivity, X-ray scattering

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Authors: Begüm Terzi, Özlem Ateş Sönmezoğlu, Ahmet Yildirim

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Drought is the most important factor that limiting the production and productivity of wheat in the world. The yield of wheat, which is one of the most important crop in the world, reduced depend on drought. Researches to minimize effects of drought are one of the most important about breeding of drought resistant varieties. In recent years, benefiting from the drought resistance wild species and rapid advances in molecular biology studies, researches about drought have been accelerated and number of studies were made on molecular plant breeding which included the molecular mechanisms related to drought resistance. The aim of the present study was characterization of some bread wheat lines for drought tolerance which commonly cultivated in different location of Turkey. In this study, registered 9 bread wheat varieties which on the physiological tests about drought tolerance and 10 bread wheat line has been developed by Transitional Zone Agricultural Research Institute were used. SSR, STS, RAPD and SNP markers that associated with drought tolerance were used. The polymorphisms of the markers were determined by screening of two control varieties. For these purpose 40 molecular markers were used and 12 markers of them were polymorphic among the drought tolerance and the drought sensitive varieties. Control varieties were screened using polymorphic markers. All the DNAs on the genotypes will be searched for the presence of QTLs mapped to different chromosomes. Result of the research, the studied genotypes will be grouped according to drought tolerance and will be detected drought tolerance varieties by molecular markers. In addition, the results will be compared also with physiological tests. The drought tolerant wheat genotypes may be used in breeding studies related to drought stress.

Keywords: bread wheat, drought, molecular marker, Triticum aestivum

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Authors: Asli Faiza, Khamouli Saida

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With the development of computer tools over the past 20 years. Molecular modeling and, more precisely, molecular docking has very quickly entered field of pharmaceutical research. EGFR enzyme involved in cancer disease.Our work consists of studying the inhibition of EGFR (1M17) with deferent inhibitors derived from quinazoline and quinoline by molecular docking. The values of ligands L148 and L177 are the best ligands for inhibit the activity of 1M17 since it forms a stable complex with this enzyme by better binding to the active site. The results obtained show that the ligands L148 and L177 give weak interactions with the active site residues EGFR (1M17), which stabilize the complexes formed of this ligands, which gives a better binding at the level of the active site, and an RMSD of L148 [1,9563 Å] and of L177 [ 1,2483 Å]. [1, 9563, 1.2483] Å

Keywords: docking, EGFR, quinazoline, quinoliène, MOE

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Authors: Guanyu Jiang, Donghai Xu, Huanteng Liu

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After the Fukushima-Daiichi accident, the development of accident tolerant fuel cladding materials to improve reactor safety has become a hot topic in the field of nuclear industry. ZrO₂ has a satisfactory neutron economy and can guarantee the fission chain reaction process, which enables it to be a promising coating for zirconium alloy cladding. Maintaining a good corrosion resistance in primary coolant loop during normal operations of Pressurized Water Reactors is a prerequisite for ZrO₂ as a protective coating on zirconium alloy cladding. Research on the corrosion performance of ZrO₂ coating in nuclear water chemistry is relatively scarce, and existing reports failed to provide an in-depth explanation for the failure causes of ZrO₂ coating. Herein, a detailed corrosion process of ZrO₂ coating in lithiated water at 360 °C and 18.5 MPa was proposed based on experimental research and molecular dynamics simulation. Lithiated water with different LiOH solutions in the present work was deaerated and had a dissolved oxygen concentration of < 10 ppb. The concentration of Li (as LiOH) was determined to be 2.3 ppm, 70 ppm, and 500 ppm, respectively. Corrosion tests were conducted in a static autoclave. Modeling and corresponding calculations were operated on Materials Studio software. The calculation of adsorption energy and dynamics parameters were undertaken by the Energy task and Dynamics task of the Forcite module, respectively. The protective effect and failure mechanism of ZrO₂ coating on Zry-4 under varied LiOH concentrations was further revealed by comparison with the coating corrosion performance in pure water (namely 0 ppm Li). ZrO₂ coating provided a favorable corrosion protection with the occurrence of localized corrosion at low LiOH concentrations. Factors influencing corrosion resistance mainly include pitting corrosion extension, enhanced Li+ permeation, short-circuit diffusion of O²⁻ and ZrO₂ phase transformation. In highly-concentrated LiOH solutions, intergranular corrosion, internal oxidation, and perforation resulted in coating failure. Zr ions were released to coating surface to form flocculent ZrO₂ and ZrO₂ clusters due to the strong diffusion and dissolution tendency of α-Zr in the Zry-4 substrate. Considering that primary water of Pressurized Water Reactors usually includes 2.3 ppm Li, the stability of ZrO₂ make itself a candidate fuel cladding coating material. Under unfavorable conditions with high Li concentrations, more boric acid should be added to alleviate caustic corrosion of ZrO₂ coating once it is used. This work can provide some references to understand the service behavior of nuclear coatings under variable water chemistry conditions and promote the in-pile application of ZrO₂ coating.

Keywords: ZrO₂ coating, Zry-4, corrosion behavior, failure mechanism, LiOH concentration

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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: Mohamad Mohsen Yavarizadeh

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Polystyrene (PS) and related homopolymers are brittle materials that typically fail in tensile tests at very low strains. These polymers can be toughened by the addition of rubbery particles which initiate a large number of crazes that produce substantial plastic strain at relatively low stresses. Considerable energy is dissipated in the formation of these crazes, producing a relatively tough material that shows an impact toughness of more than 5 times of pure PS. While cross linking of rubbery phase is necessary in aforementioned mechanism of toughening, another mechanism of toughening was also introduced in which low molecular weight liquid rubbers can also toughen PS when dispersed in the form of small pools in the glassy matrix without any cross linking. However, this new mechanism which is based on local plasticization, fails to act properly at high strain rate deformations, i.e. impact tests. In this work, the idea of combination of these two mechanisms was tried. To do so, Polybutadiene rubbers (PB) with bimodal distribution of molecular weight were prepared in which, comparable fractions of very high and very low molecular weight rubbers were mixed. Incorporation of these materials in PS matrix in a reactive process resulted in more significant increases in toughness of PS. In other words, although low molecular weight PB is ineffective in high strain rate impact test by itself, it showed a significant synergistic effect when combined with high molecular weight PB. Surprisingly, incorporation of just 10% of low molecular weight PB doubled the impact toughness of regular high impact PS (HIPS). It was observed that most of rubbery particles could initiate crazes. The effectiveness of low molecular weight PB in impact test was attributed to low strain rate deformation of each individual craze as a result of producing a large number of crazes in this material. In other words, high molecular weight PB chains make it possible to have an appropriate dispersion of rubbery phase in order to create a large number of crazes in the PS matrix and consequently decrease the velocity of each craze. Low molecular weight PB, in turn, would have enough time to locally plasticize craze fibrils and enhance the energy dissipation.

Keywords: molecular weight distribution, polystyrene, toughness, homopolymer

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Authors: S. Jakšić, B. Žmuk

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The paper investigates the key factors of export dynamics for a set of Central and Southeast European (CSEE) countries in the context of current economic and financial crisis. In order to model the export dynamics a Global Vector Auto Regressive (GVAR) model is defined. As opposed to models which model each country separately, the GVAR combines all country models in a global model which enables obtaining important information on spill-over effects in the context of globalization and rising international linkages. The results of the study indicate that for most of the CSEE countries, exports are mainly driven by domestic shocks, both in the short run and in the long run. This study is the first application of the GVAR model to studying the export dynamics in the CSEE countries and therefore the results of the study present an important empirical contribution.

Keywords: export, GFEVD, global VAR, international trade, weak exogeneity

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Authors: Chuanzhi Chen, Wenjing Yu

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Parabolic cylindrical deployable antenna has the characteristics of wide cutting width, strong directivity, high gain, and easy automatic beam scanning. While, due to its large size, high flexibility, and strong coupling, the deployment process of parabolic cylindrical deployable antenna presents such problems as unsynchronized deployment speed, large local deformation and discontinuous switching of deployment state. A large deployable parabolic cylindrical antenna is taken as the research object, and the problem of unfolding process instability of cylindrical antenna is studied in the paper, which is caused by multiple factors such as multiple closed loops, elastic deformation, motion friction, and gap collision. Firstly, the multi-flexible system dynamics model of large-scale parabolic cylindrical antenna is established to study the influence of friction and elastic deformation on the stability of large multi-closed loop antenna. Secondly, the evaluation method of antenna expansion stability is studied, and the quantitative index of antenna configuration design is proposed to provide a theoretical basis for improving the overall performance of the antenna. Finally, through simulation analysis and experiment, the development dynamics and stability of large-scale parabolic cylindrical antennas are verified by in-depth analysis, and the principles for improving the stability of antenna deployment are summarized.

Keywords: multibody dynamics, expandable parabolic cylindrical antenna, stability, flexible deformation

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Authors: Long Kim Vu

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The central processing unit in Electro-Optical devices is a Field-programmable gate array (FPGA) chip package allowing flexible, reconfigurable computing but energy consumption. Because chip package is placed in isolated devices based on IP67 waterproof standard, there is no air circulation and the heat dissipation is a challenge. In this paper, the author successfully modeled a chip package which various interposer materials such as silicon, glass and organics. Computational fluid dynamics (CFD) was utilized to analyze the thermal performance of chip package in the case of considering comprehensive heat transfer modes: conduction, convection and radiation, which proposes equivalent heat dissipation. The logic chip temperature varying with time is compared between the simulation and experiment results showing the excellent correlation, proving the reasonable chip modeling and simulation method.

Keywords: CFD, FPGA, heat transfer, thermal analysis

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Authors: Etsuo Morishita

Abstract:

In this paper, we show shallow water in a tin box as an analogous simulation tool for high-speed aerodynamics education and research. It is customary that we use a water tank to create shallow water flow. While a flow in a water tank is not necessarily uniform and is sometimes wavy, we can visualize a clear supercritical flow even when we move a body manually in stationary water in a simple shallow tin box. We can visualize a blunt shock wave around a moving circular cylinder together with a shock pattern around a diamond airfoil. Another interesting analogous experiment is a hydrodynamic shock tube with water and tea. We observe the contact surface clearly due to color difference of the two liquids those are invisible in the real gas dynamics experiment. We first revisit the similarities between high-speed aerodynamics and shallow water hydraulics. Several educational and research experiments are then introduced for engineering students. Shallow water experiments in a tin box simulate properly the high-speed flows.

Keywords: aerodynamics compressible flow, gas dynamics, hydraulics, shock wave

Procedia PDF Downloads 282

Authors: Ashkan Forootan, Reza Rashedi

Abstract:

Polyethylene has wide usage areas such as blow molding, pipe, film, cable insulation. However, regardless to its growing applications, it has some constraints such as the limited 70C operating temperature. Polyethylene thermo setting procedure whose molecules are knotted and 3D-molecular-network formed , is developed to conquer the above problem and to raise the applicable temperature of the polymer. This paper reports the cross-linking for two different molecular weight grades of LLDPE by adding 0.5, 1, and 2% of DCP (Dicumyl Peroxide). DCP was chosen for its prevalence among various cross-linking agents. Structural parameters such as molecular weight, melt flow index, comonomer, number of branches,etc. were obtained through the use of relative tests as Gel Permeation Chromatography and Fourier Transform Infra Red spectrometer. After calculating the percentage of gel content, properties of the pure and cross-linked samples were compared by thermal and mechanical analysis with DMTA and FTIR and the effects of cross-linking like viscous and elastic modulus were discussed by using various structural paprameters such as MFI, molecular weight, short chain branches, etc. Studies showed that cross-linked polymer, unlike the pure one, had a solid state with thermal mechanical properties in the range of 110 to 120C and this helped overcome the problem of using polyethylene in temperatures near the melting point.

Keywords: LLDPE, cross-link, structural parameters, DCP, DMTA, GPC

Procedia PDF Downloads 286

Authors: Geetanjali Yadav, Arpit Mishra, Parthsarathi Ghosh, Ramkrishna Sen

Abstract:

The world is facing problems of increasing global CO2 emissions, climate change and fuel crisis. Therefore, several renewable and sustainable energy alternatives should be investigated to replace non-renewable fuels in future. Algae presents itself a versatile feedstock for the production of variety of fuels (biodiesel, bioethanol, bio-hydrogen etc.) and high value compounds for food, fodder, cosmetics and pharmaceuticals. Microalgae are simple microorganisms that require water, light, CO2 and nutrients for growth by the process of photosynthesis and can grow in extreme environments, utilize waste gas (flue gas) and waste waters. Mixing, however, is a crucial parameter within the culture system for the uniform distribution of light, nutrients and gaseous exchange in addition to preventing settling/sedimentation, creation of dark zones etc. The overarching goal of the present study is to improve photobioreactor (PBR) design for enhancing dissolution of CO2 from ambient air (0.039%, v/v), pure CO2 and coal-fired flue gas (10 ± 2%) into microalgal PBRs. Computational fluid dynamics (CFD), a state-of-the-art technique has been used to solve partial differential equations with turbulence closure which represents the dynamics of fluid in a photobioreactor. In this paper, the hydrodynamic performance of the PBR has been characterized and compared with that of the conventional bubble column PBR using CFD. Parameters such as flow rate (Q), mean velocity (u), mean turbulent kinetic energy (TKE) were characterized for each experiment that was tested across different aeration schemes. The results showed that the modified PBR design had superior liquid circulation properties and gas-liquid transfer that resulted in creation of uniform environment inside PBR as compared to conventional bubble column PBR. The CFD technique has shown to be promising to successfully design and paves path for a future research in order to develop PBRs which can be commercially available for scale-up microalgal production.

Keywords: computational fluid dynamics, microalgae, bubble column photbioreactor, flue gas, simulation

Procedia PDF Downloads 214