Search results for: molecular dynamic simulation
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 10100

Search results for: molecular dynamic simulation

9530 A Robust Visual Simultaneous Localization and Mapping for Indoor Dynamic Environment

Authors: Xiang Zhang, Daohong Yang, Ziyuan Wu, Lei Li, Wanting Zhou

Abstract:

Visual Simultaneous Localization and Mapping (VSLAM) uses cameras to collect information in unknown environments to realize simultaneous localization and environment map construction, which has a wide range of applications in autonomous driving, virtual reality and other related fields. At present, the related research achievements about VSLAM can maintain high accuracy in static environment. But in dynamic environment, due to the presence of moving objects in the scene, the movement of these objects will reduce the stability of VSLAM system, resulting in inaccurate localization and mapping, or even failure. In this paper, a robust VSLAM method was proposed to effectively deal with the problem in dynamic environment. We proposed a dynamic region removal scheme based on semantic segmentation neural networks and geometric constraints. Firstly, semantic extraction neural network is used to extract prior active motion region, prior static region and prior passive motion region in the environment. Then, the light weight frame tracking module initializes the transform pose between the previous frame and the current frame on the prior static region. A motion consistency detection module based on multi-view geometry and scene flow is used to divide the environment into static region and dynamic region. Thus, the dynamic object region was successfully eliminated. Finally, only the static region is used for tracking thread. Our research is based on the ORBSLAM3 system, which is one of the most effective VSLAM systems available. We evaluated our method on the TUM RGB-D benchmark and the results demonstrate that the proposed VSLAM method improves the accuracy of the original ORBSLAM3 by 70%˜98.5% under high dynamic environment.

Keywords: dynamic scene, dynamic visual SLAM, semantic segmentation, scene flow, VSLAM

Procedia PDF Downloads 116
9529 A Simulation Tool for Projection Mapping Based on Mapbox and Unity

Authors: Noriko Hanakawa, Masaki Obana

Abstract:

A simulation tool has been proposed for big-scale projection mapping events. The tool has four main functions based on Mapbox and Unity utilities. The first function is building a 3D model of real cities by MapBox. The second function is a movie projection to some buildings in real cities by Unity. The third function is a movie sending function from a PC to a virtual projector. The fourth function is mapping movies with fitting buildings. The simulation tool was adapted to a real projection mapping event that was held in 2019. The event has been finished. The event had a serious problem in the movie projection to the target building. The extra tents were set in front of the target building. The tents became the obstacles to the movie projection. The simulation tool can be reappeared the problems of the event. Therefore, if the simulation tool was developed before the 2019 projection mapping event, the problem of the tents’ obstacles could be avoided with the simulation tool. In addition, we confirmed that the simulation tool is useful to make a plan of future projection mapping events in order to avoid obstacles of various extra equipment such as utility poles, planting trees, monument towers.

Keywords: projection mapping, projector position, real 3D map, avoiding obstacles

Procedia PDF Downloads 203
9528 Modeling and Controlling the Rotational Degree of a Quadcopter Using Proportional Integral and Derivative Controller

Authors: Sanjay Kumar, Lillie Dewan

Abstract:

The study of complex dynamic systems has advanced through various scientific approaches with the help of computer modeling. The common design trends in aerospace system design can be applied to quadcopter design. A quadcopter is a nonlinear, under-actuated system with complex aerodynamics parameters and creates challenges that demand new, robust, and effective control approaches. The flight control stability can be improved by planning and tracking the trajectory and reducing the effect of sensors and the operational environment. This paper presents a modern design Simmechanics visual modeling approach for a mechanical model of a quadcopter with three degrees of freedom. The Simmechanics model, considering inertia, mass, and geometric properties of a dynamic system, produces multiple translation and rotation maneuvers. The proportional, integral, and derivative (PID) controller is integrated with the Simmechanics model to follow a predefined quadcopter rotational trajectory for a fixed time interval. The results presented are satisfying. The simulation of the quadcopter control performed operations successfully.

Keywords: nonlinear system, quadcopter model, simscape modelling, proportional-integral-derivative controller

Procedia PDF Downloads 196
9527 Three Dimensional Simulation of the Transient Modeling and Simulation of Different Gas Flows Velocity and Flow Distribution in Catalytic Converter with Porous Media

Authors: Amir Reza Radmanesh, Sina Farajzadeh Khosroshahi, Hani Sadr

Abstract:

The transient catalytic converter performance is governed by complex interactions between exhaust gas flow and the monolithic structure of the catalytic converter. Stringent emission regulations around the world necessitate the use of highly-efficient catalytic converters in vehicle exhaust systems. Computational fluid dynamics (CFD) is a powerful tool for calculating the flow field inside the catalytic converter. Radial velocity profiles, obtained by a commercial CFD code, present very good agreement with respective experimental results published in the literature. However the applicability of CFD for transient simulations is limited by the high CPU demands. In the present work, Geometric modeling ceramic monolith substrate is done with square shaped channel type of Catalytic converter and it is coated platinum and palladium. This example illustrates the effect of flow distribution on thermal response of a catalytic converter and different gas flow velocities, during the critical phase of catalytic converter warm up.

Keywords: catalytic converter, computational fluid dynamic, porous media, velocity distribution

Procedia PDF Downloads 858
9526 Dynamic Analysis and Instability of a Rotating Composite Rotor

Authors: A. Chellil, A. Nour, S. Lecheb, H. Mechakra, A. Bouderba, H. Kebir

Abstract:

In this paper, the dynamic response for the instability of a composite rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor blade is developed. The use of the composite material for the rotor, offers a good stability. Numerical calculations on the model develop of three dimensions prove that the damage effect has a negative effect on the stability of the rotor. The study of the composite rotor in transient system allowed to determine the vibratory responses due to various excitations.

Keywords: rotor, composite, damage, finite element, numerical

Procedia PDF Downloads 531
9525 Analysis of Wheel Lock up Effects on Skidding Distance for Heavy Vehicles

Authors: Mahdieh Zamzamzadeh, Ahmad Abdullah Saifizul, Rahizar Ramli

Abstract:

The road accidents involving heavy vehicles have been showing worrying trends and, year after year, have increased the concern and awareness levels on safety of roads and transportations especially in developing countries like Malaysia. Statistics of road crashes continue to show that there are many contributing factors on the capability of a heavy vehicle to stop on safe distance and ultimately prevent traffic crashes. However, changes in the road condition due to weather variations and the vehicle dynamic specifications such as loading conditions and speed are the main risk factors because they will affect a heavy vehicle’s braking performance due to losing control and not being able to stop the vehicle, and in many cases will cause wheel lock up and accordingly skidding. Predicting heavy vehicle skidding distance is crucial for accident reconstruction and roadside safety engineers. Despite this, formal tools to study heavy vehicle skidding distance before stopping completely are totally limited, and most researchers have only considered braking distance in their studies. As a possible new tool, this work presents the iterative use of vehicle dynamic simulations to study heavy vehicle-roadway interaction in order to predict wheel lock up effects on skidding distance and safety. This research addresses the influence of the vehicle and road conditions on skidding distance after wheel lock up and presents a precise analysis of skidding phenomenon. The vehicle speed, vehicle loading condition and road friction parameters were all varied in a simulation-based analysis. In order to simulate the wheel lock up situation, a heavy vehicle model was constructed and simulated using multibody vehicle dynamics simulation software, and careful analysis was made on the conditions which caused the skidding distance to increase or decrease through a method using to predict skidding distance as part of braking distance. By applying many simulations, the results were quite revealing relation between the heavy vehicles loading condition, various sets of speed and road coefficient of friction and their interaction effect on the skidding distance. A number of results are presented which illustrate how the heavy vehicle overloading can seriously affect the skidding distance. Moreover, the results of simulation give the skid mark length, which is a necessary input data during accident reconstruction involving emergency braking.

Keywords: accident reconstruction, Braking, heavy vehicle, skidding distance, skid mark, wheel lock up

Procedia PDF Downloads 498
9524 A Prediction Model for Dynamic Responses of Building from Earthquake Based on Evolutionary Learning

Authors: Kyu Jin Kim, Byung Kwan Oh, Hyo Seon Park

Abstract:

The seismic responses-based structural health monitoring system has been performed to prevent seismic damage. Structural seismic damage of building is caused by the instantaneous stress concentration which is related with dynamic characteristic of earthquake. Meanwhile, seismic response analysis to estimate the dynamic responses of building demands significantly high computational cost. To prevent the failure of structural members from the characteristic of the earthquake and the significantly high computational cost for seismic response analysis, this paper presents an artificial neural network (ANN) based prediction model for dynamic responses of building considering specific time length. Through the measured dynamic responses, input and output node of the ANN are formed by the length of specific time, and adopted for the training. In the model, evolutionary radial basis function neural network (ERBFNN), that radial basis function network (RBFN) is integrated with evolutionary optimization algorithm to find variables in RBF, is implemented. The effectiveness of the proposed model is verified through an analytical study applying responses from dynamic analysis for multi-degree of freedom system to training data in ERBFNN.

Keywords: structural health monitoring, dynamic response, artificial neural network, radial basis function network, genetic algorithm

Procedia PDF Downloads 304
9523 Simulation of Photocatalytic Degradation of Rhodamine B in Annular Photocatalytic Reactor

Authors: Jatinder Kumar, Ajay Bansal

Abstract:

Simulation of a photocatalytic reactor helps in understanding the complex behavior of the photocatalytic degradation. Simulation also aids the designing and optimization of the photocatalytic reactor. Lack of simulation strategies is a huge hindrance in the commercialization of the photocatalytic technology. With the increased performance of computational resources, and development of simulation software, computational fluid dynamics (CFD) is becoming an affordable engineering tool to simulate and optimize reactor designs. In the present paper, a CFD (Computational fluid dynamics) model for simulating the performance of an immobilized-titanium dioxide based annular photocatalytic reactor was developed. The computational model integrates hydrodynamics, species mass transport, and chemical reaction kinetics using a commercial CFD code Fluent 6.3.26. The CFD model was based on the intrinsic kinetic parameters determined experimentally in a perfectly mixed batch reactor. Rhodamine B, a complex organic compound, was selected as a test pollutant for photocatalytic degradation. It was observed that CFD could become a valuable tool to understand and improve the photocatalytic systems.

Keywords: simulation, computational fluid dynamics (CFD), annular photocatalytic reactor, titanium dioxide

Procedia PDF Downloads 585
9522 Exploring SSD Suitable Allocation Schemes Incompliance with Workload Patterns

Authors: Jae Young Park, Hwansu Jung, Jong Tae Kim

Abstract:

Whether the data has been well parallelized is an important factor in the Solid-State-Drive (SSD) performance. SSD parallelization is affected by allocation scheme and it is directly connected to SSD performance. There are dynamic allocation and static allocation in representative allocation schemes. Dynamic allocation is more adaptive in exploiting write operation parallelism, while static allocation is better in read operation parallelism. Therefore, it is hard to select the appropriate allocation scheme when the workload is mixed read and write operations. We simulated conditions on a few mixed data patterns and analyzed the results to help the right choice for better performance. As the results, if data arrival interval is long enough prior operations to be finished and continuous read intensive data environment static allocation is more suitable. Dynamic allocation performs the best on write performance and random data patterns.

Keywords: dynamic allocation, NAND flash based SSD, SSD parallelism, static allocation

Procedia PDF Downloads 339
9521 Influence of Displacement Amplitude and Vertical Load on the Horizontal Dynamic and Static Behavior of Helical Wire Rope Isolators

Authors: Nicolò Vaiana, Mariacristina Spizzuoco, Giorgio Serino

Abstract:

In this paper, the results of experimental tests performed on a Helical Wire Rope Isolator (HWRI) are presented in order to describe the dynamic and static behavior of the selected metal device in three different displacements ranges, namely small, relatively large, and large displacements ranges, without and under the effect of a vertical load. A testing machine, allowing to apply horizontal displacement or load histories to the tested bearing with a constant vertical load, has been adopted to perform the dynamic and static tests. According to the experimental results, the dynamic behavior of the tested device depends on the applied displacement amplitude. Indeed, the HWRI displays a softening and a hardening stiffness at small and relatively large displacements, respectively, and a stronger nonlinear stiffening behavior at large displacements. Furthermore, the experimental tests reveal that the application of a vertical load allows to have a more flexible device with higher damping properties and that the applied vertical load affects much less the dynamic response of the metal device at large displacements. Finally, a decrease in the static to dynamic effective stiffness ratio with increasing displacement amplitude has been observed.

Keywords: base isolation, earthquake engineering, experimental hysteresis loops, wire rope isolators

Procedia PDF Downloads 433
9520 Simulation of Multistage Extraction Process of Co-Ni Separation Using Ionic Liquids

Authors: Hongyan Chen, Megan Jobson, Andrew J. Masters, Maria Gonzalez-Miquel, Simon Halstead, Mayri Diaz de Rienzo

Abstract:

Ionic liquids offer excellent advantages over conventional solvents for industrial extraction of metals from aqueous solutions, where such extraction processes bring opportunities for recovery, reuse, and recycling of valuable resources and more sustainable production pathways. Recent research on the use of ionic liquids for extraction confirms their high selectivity and low volatility, but there is relatively little focus on how their properties can be best exploited in practice. This work addresses gaps in research on process modelling and simulation, to support development, design, and optimisation of these processes, focusing on the separation of the highly similar transition metals, cobalt, and nickel. The study exploits published experimental results, as well as new experimental results, relating to the separation of Co and Ni using trihexyl (tetradecyl) phosphonium chloride. This extraction agent is attractive because it is cheaper, more stable and less toxic than fluorinated hydrophobic ionic liquids. This process modelling work concerns selection and/or development of suitable models for the physical properties, distribution coefficients, for mass transfer phenomena, of the extractor unit and of the multi-stage extraction flowsheet. The distribution coefficient model for cobalt and HCl represents an anion exchange mechanism, supported by the literature and COSMO-RS calculations. Parameters of the distribution coefficient models are estimated by fitting the model to published experimental extraction equilibrium results. The mass transfer model applies Newman’s hard sphere model. Diffusion coefficients in the aqueous phase are obtained from the literature, while diffusion coefficients in the ionic liquid phase are fitted to dynamic experimental results. The mass transfer area is calculated from the surface to mean diameter of liquid droplets of the dispersed phase, estimated from the Weber number inside the extractor. New experiments measure the interfacial tension between the aqueous and ionic phases. The empirical models for predicting the density and viscosity of solutions under different metal loadings are also fitted to new experimental data. The extractor is modelled as a continuous stirred tank reactor with mass transfer between the two phases and perfect phase separation of the outlet flows. A multistage separation flowsheet simulation is set up to replicate a published experiment and compare model predictions with the experimental results. This simulation model is implemented in gPROMS software for dynamic process simulation. The results of single stage and multi-stage flowsheet simulations are shown to be in good agreement with the published experimental results. The estimated diffusion coefficient of cobalt in the ionic liquid phase is in reasonable agreement with published data for the diffusion coefficients of various metals in this ionic liquid. A sensitivity study with this simulation model demonstrates the usefulness of the models for process design. The simulation approach has potential to be extended to account for other metals, acids, and solvents for process development, design, and optimisation of extraction processes applying ionic liquids for metals separations, although a lack of experimental data is currently limiting the accuracy of models within the whole framework. Future work will focus on process development more generally and on extractive separation of rare earths using ionic liquids.

Keywords: distribution coefficient, mass transfer, COSMO-RS, flowsheet simulation, phosphonium

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9519 The Development of an Automated Computational Workflow to Prioritize Potential Resistance Variants in HIV Integrase Subtype C

Authors: Keaghan Brown

Abstract:

The prioritization of drug resistance mutations impacting protein folding or protein-drug and protein-DNA interactions within macromolecular systems is critical to the success of treatment regimens. With a continual increase in computational tools to assess these impacts, the need for scalability and reproducibility became an essential component of computational analysis and experimental research. Here it introduce a bioinformatics pipeline that combines several structural analysis tools in a simplified workflow, by optimizing the present computational hardware and software to automatically ease the flow of data transformations. Utilizing preestablished software tools, it was possible to develop a pipeline with a set of pre-defined functions that will automate mutation introduction into the HIV-1 Integrase protein structure, calculate the gain and loss of polar interactions and calculate the change in energy of protein fold. Additionally, an automated molecular dynamics analysis was implemented which reduces the constant need for user input and output management. The resulting pipeline, Automated Mutation Introduction and Analysis (AMIA) is an open source set of scripts designed to introduce and analyse the effects of mutations on the static protein structure as well as the results of the multi-conformational states from molecular dynamic simulations. The workflow allows the user to visualize all outputs in a user friendly manner thereby successfully enabling the prioritization of variant systems for experimental validation.

Keywords: automated workflow, variant prioritization, drug resistance, HIV Integrase

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9518 Preparation of Low-Molecular-Weight 6-Amino-6-Deoxychitosan (LM6A6DC) for Immobilization of Growth Factor

Authors: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

Abstract:

Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

Procedia PDF Downloads 473
9517 Routing Protocol in Ship Dynamic Positioning Based on WSN Clustering Data Fusion System

Authors: Zhou Mo, Dennis Chow

Abstract:

In the dynamic positioning system (DPS) for vessels, the reliable information transmission between each note basically relies on the wireless protocols. From the perspective of cluster-based routing protocols for wireless sensor networks, the data fusion technology based on the sleep scheduling mechanism and remaining energy in network layer is proposed, which applies the sleep scheduling mechanism to the routing protocols, considering the remaining energy of node and location information when selecting cluster-head. The problem of uneven distribution of nodes in each cluster is solved by the Equilibrium. At the same time, Classified Forwarding Mechanism as well as Redelivery Policy strategy is adopted to avoid congestion in the transmission of huge amount of data, reduce the delay in data delivery and enhance the real-time response. In this paper, a simulation test is conducted to improve the routing protocols, which turn out to reduce the energy consumption of nodes and increase the efficiency of data delivery.

Keywords: DPS for vessel, wireless sensor network, data fusion, routing protocols

Procedia PDF Downloads 524
9516 Simulating the Dynamics of E-waste Production from Mobile Phone: Model Development and Case Study of Rwanda

Authors: Rutebuka Evariste, Zhang Lixiao

Abstract:

Mobile phone sales and stocks showed an exponential growth in the past years globally and the number of mobile phones produced each year was surpassing one billion in 2007, this soaring growth of related e-waste deserves sufficient attentions paid to it regionally and globally as long as 40% of its total weight is made from metallic which 12 elements are identified to be highly hazardous and 12 are less harmful. Different research and methods have been used to estimate the obsolete mobile phones but none has developed a dynamic model and handle the discrepancy resulting from improper approach and error in the input data. The study aim was to develop a comprehensive dynamic system model for simulating the dynamism of e-waste production from mobile phone regardless the country or region and prevail over the previous errors. The logistic model method combined with STELLA program has been used to carry out this study. Then the simulation for Rwanda has been conducted and compared with others countries’ results as model testing and validation. Rwanda is about 1.5 million obsoletes mobile phone with 125 tons of waste in 2014 with e-waste production peak in 2017. It is expected to be 4.17 million obsoletes with 351.97 tons by 2020 along with environmental impact intensity of 21times to 2005. Thus, it is concluded through the model testing and validation that the present dynamic model is competent and able deal with mobile phone e-waste production the fact that it has responded to the previous studies questions from Czech Republic, Iran, and China.

Keywords: carrying capacity, dematerialization, logistic model, mobile phone, obsolescence, similarity, Stella, system dynamics

Procedia PDF Downloads 344
9515 Molecular Characterization of Dirofilaria repens in Dogs from Karnataka, India

Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

Abstract:

Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

Procedia PDF Downloads 142
9514 Modeling and Simulation of a CMOS-Based Analog Function Generator

Authors: Madina Hamiane

Abstract:

Modelling and simulation of an analogy function generator is presented based on a polynomial expansion model. The proposed function generator model is based on a 10th order polynomial approximation of any of the required functions. The polynomial approximations of these functions can then be implemented using basic CMOS circuit blocks. In this paper, a circuit model is proposed that can simultaneously generate many different mathematical functions. The circuit model is designed and simulated with HSPICE and its performance is demonstrated through the simulation of a number of non-linear functions.

Keywords: modelling and simulation, analog function generator, polynomial approximation, CMOS transistors

Procedia PDF Downloads 458
9513 Acoustic Modeling of a Data Center with a Hot Aisle Containment System

Authors: Arshad Alfoqaha, Seth Bard, Dustin Demetriou

Abstract:

A new multi-physics acoustic modeling approach using ANSYS Mechanical FEA and FLUENT CFD methods is developed for modeling servers mounted to racks, such as IBM Z and IBM Power Systems, in data centers. This new approach allows users to determine the thermal and acoustic conditions that people are exposed to within the data center. The sound pressure level (SPL) exposure for a human working inside a hot aisle containment system inside the data center is studied. The SPL is analyzed at the noise source, at the human body, on the rack walls, on the containment walls, and on the ceiling and flooring plenum walls. In the acoustic CFD simulation, it is assumed that a four-inch diameter sphere with monopole acoustic radiation, placed in the middle of each rack, provides a single-source representation of all noise sources within the rack. Ffowcs Williams & Hawkings (FWH) acoustic model is employed. The target frequency is 1000 Hz, and the total simulation time for the transient analysis is 1.4 seconds, with a very small time step of 3e-5 seconds and 10 iterations to ensure convergence and accuracy. A User Defined Function (UDF) is developed to accurately simulate the acoustic noise source, and a Dynamic Mesh is applied to ensure acoustic wave propagation. Initial validation of the acoustic CFD simulation using a closed-form solution for the spherical propagation of an acoustic point source is performed.

Keywords: data centers, FLUENT, acoustics, sound pressure level, SPL, hot aisle containment, IBM

Procedia PDF Downloads 175
9512 Halogenated Methoxy- and Methyl-benzoic Acids: Joint Experimental and DFT Study For Molecular Structure, Vibrational Analysis, and Other Molecular Properties

Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

Abstract:

Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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9511 Behavior of the RC Slab Subjected to Impact Loading According to the DIF

Authors: Yong Jae Yu, Jae-Yeol Cho

Abstract:

In the design of structural concrete for impact loading, design or model codes often employ a dynamic increase factor (DIF) to impose dynamic effect on static response. Dynamic increase factors that are obtained from laboratory material test results and that are commonly given as a function of strain rate only are quite different from each other depending on the design concept of design codes like ACI 349M-06, fib Model Code 2010 and ACI 370R-14. Because the dynamic increase factors currently adopted in the codes are too simple and limited to consider a variety of strength of materials, their application in practical design is questionable. In this study, the dynamic increase factors used in the three codes were validated through the finite element analysis of reinforced concrete slab elements which were tested and reported by other researcher. The test was intended to simulate a wall element of the containment building in nuclear power plants that is assumed to be subject to impact scenario that the Pentagon experienced on September 11, 2001. The finite element analysis was performed using the ABAQAUS 6.10 and the plasticity models were employed for the concrete, reinforcement. The dynamic increase factors given in the three codes were applied to the stress-strain curves of the materials. To estimate the dynamic increase factors, strain rate was adopted as a parameter. Comparison of the test and analysis was done with regard to perforation depth, maximum deflection, and surface crack area of the slab. Consequently, it was found that DIF has so great an effect on the behavior of the reinforced concrete structures that selection of DIF should be very careful. The result implies that DIF should be provided in design codes in more delicate format considering various influence factors.

Keywords: impact, strain rate, DIF, slab elements

Procedia PDF Downloads 294
9510 Research on Routing Protocol in Ship Dynamic Positioning Based on WSN Clustering Data Fusion System

Authors: Zhou Mo, Dennis Chow

Abstract:

In the dynamic positioning system (DPS) for vessels, the reliable information transmission between each note basically relies on the wireless protocols. From the perspective of cluster-based routing pro-tocols for wireless sensor networks, the data fusion technology based on the sleep scheduling mechanism and remaining energy in network layer is proposed, which applies the sleep scheduling mechanism to the routing protocols, considering the remaining energy of node and location information when selecting cluster-head. The problem of uneven distribution of nodes in each cluster is solved by the Equilibrium. At the same time, Classified Forwarding Mechanism as well as Redelivery Policy strategy is adopted to avoid congestion in the transmission of huge amount of data, reduce the delay in data delivery and enhance the real-time response. In this paper, a simulation test is conducted to improve the routing protocols, which turns out to reduce the energy consumption of nodes and increase the efficiency of data delivery.

Keywords: DPS for vessel, wireless sensor network, data fusion, routing protocols

Procedia PDF Downloads 466
9509 Control-Oriented Enhanced Zero-Dimensional Two-Zone Combustion Modelling of Internal Combustion Engines

Authors: Razieh Arian, Hadi Adibi-Asl

Abstract:

This paper investigates an efficient combustion modeling for cycle simulation of internal combustion engine (ICE) studies. The term “efficient model” means that the models must generate desired simulation results while having fast simulation time. In other words, the efficient model is defined based on the application of the model. The objective of this study is to develop math-based models for control applications or shortly control-oriented models. This study compares different modeling approaches used to model the ICEs such as mean-value models, zero dimensional, quasi-dimensional, and multi-dimensional models for control applications. Mean-value models have been widely used for model-based control applications, but recently by developing advanced simulation tools (e.g. Maple/MapleSim) the higher order models (more complex) could be considered as control-oriented models. This paper presents the enhanced zero-dimensional cycle-by-cycle modeling and simulation of a spark ignition engine with a two-zone combustion model. The simulation results are cross-validated against the simulation results from GT-Power package and show a good agreement in terms of trends and values.

Keywords: Two-zone combustion, control-oriented model, wiebe function, internal combustion engine

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9508 Calcium Silicate Bricks – Ultrasonic Pulse Method: Effects of Natural Frequency of Transducers on Measurement Results

Authors: Jiri Brozovsky

Abstract:

Modulus of elasticity is one of the important parameters of construction materials, which considerably influence their deformation properties and which can also be determined by means of non-destructive test methods like ultrasonic pulse method. However, measurement results of ultrasonic pulse methods are influenced by various factors, one of which is the natural frequency of the transducers. The paper states knowledge about influence of natural frequency of the transducers (54; 82 and 150kHz) on ultrasonic pulse velocity and dynamic modulus of elasticity (Young's Dynamic modulus of elasticity). Differences between ultrasonic pulse velocity and dynamic modulus of elasticity were found with the same smallest dimension of test specimen in the direction of sounding and density their value decreases as the natural frequency of transducers grew.

Keywords: calcium silicate brick, ultrasonic pulse method, ultrasonic pulse velocity, dynamic modulus of elasticity

Procedia PDF Downloads 416
9507 A Tool for Rational Assessment of Dynamic Trust in Networked Organizations

Authors: Simon Samwel Msanjila

Abstract:

Networked environments which provides platforms and environments for business organizations are configured in different forms depending on many factors including life time, member characteristics, communication structure, and business objectives, among others. With continuing advances in digital technologies the distance has become a less barrier for business minded collaboration among organizations. With the need and ease to make business collaborate nowadays organizations are sometimes forced to co-work with others that are either unknown or less known to them in terms of history and performance. A promising approach for sustaining established collaboration has been establishment of trust relationship among organizations based on assessed trustworthiness for each participating organization. It has been stated in research that trust in organization is dynamic and thus assessment of trust level must address such dynamic nature. This paper assess relevant aspects of trust and applies the concepts to propose a semi-automated system for assessing the Sustainability and Evolution of trust in organizations participating in specific objective in a networked organizations environment.

Keywords: trust evolution, trust sustainability, networked organizations, dynamic trust

Procedia PDF Downloads 431
9506 Calculating All Dark Energy and Dark Matter Effects through Dynamic Gravity Theory

Authors: Sean Michael Kinney

Abstract:

In 1666, Newton created the Law of Universal Gravitation. And in 1915, Einstein improved it to incorporate factors such as time dilation and gravitational lensing. But currently, there is a problem with this “universal” law. The math doesn’t work outside the confines of our solar system. And something is missing; any evidence of what gravity actually is and how it manifests. This paper explores the notion that gravity must obey the law of conservation of energy as all other forces in this universe have been shown to do. Explaining exactly what gravity is and how it manifests itself. And looking at many different implications that would be created are explained. And finally, use the math of Dynamic gravity to calculate Dark Energy and Dark Matter effects to explain all observations without the need for exotic measures.

Keywords: dynamic gravity, gravity, dark matter, dark energy

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9505 Competitive Coordination Strategy Towards Reversible Hybrid Hetero-Homogeneous Oxygen-Evolving Catalyst

Authors: Peikun Zhang, Chunhua Cui

Abstract:

Photoelectrochemical (PEC) water splitting provides a promising pathway to convert solar energy into renewable fuels. However, the main and seemingly insurmountable obstacle is that the sluggish kinetics of oxygen evolution reaction (OER) severely jeopardizes the overall efficiency, thus exploring highly active, stable, and appreciable catalysts is urgently requested. Herein a competitive coordination strategy was demonstrated to form a reversible hybrid homo-heterogeneous catalyst for efficient OER in alkaline media. The dynamic process involves an in-situ anchoring of soluble nickel–bipyridine pre-catalyst to a conductive substrate under OER and a re-dissolution course under open circuit potential, induced by the competitive coordination between nickel–bipyridine and nickel-hydroxyls. This catalyst allows to elaborately self-modulate a charge-transfer layer thickness upon the catalytic on-off operation, which affords substantially increased active sites, yet remains light transparency, and sustains the stability of over 200 hours of continuous operation. The integration of this catalyst with exemplified state-of-the-art Ni-sputtered Si photoanode can facilitate a ~250 mV cathodic shift at a current density of 20 mA cm-2. This finding helps the understanding of catalyst from a “dynamic” perspective, which represents a viable alternative to address remaining hurdles toward solar-driven water oxidation.

Keywords: molecular catalyst, oxygen evolution reaction, solar energy, transition metal complex, water splitting

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9504 Nutrigenetic and Bioinformatic Analysis of Rice Bran Bioactives for the Treatment of Lifestyle Related Disease Diabetes and Hypertension

Authors: Md. Alauddin, Md. Ruhul Amin, Md. Omar Faruque, Muhammad Ali Siddiquee, Zakir Hossain Howlader, Mohammad Asaduzzaman

Abstract:

Diabetes and hypertension are the major lifestyle related diseases. The α-amylase and angiotensin converting enzymes (ACE) are the key enzymes that regulate diabetes and hypertension. The aim was to develop a drug for the treatment of diabetes and hypertension. The Rice Bran (RB) sample (Oryza sativa; BRRI-Dhan-84) was collected from the Bangladesh Rice Research Institute (BRRI), and rice bran proteins were isolated and hydrolyzed by hydrolyzing enzyme alcalase and trypsin. In vivo experiment suggested that rice bran bioactives has an effect on regulating the expression of several key gluconeogenesis and lipogenesis-regulating genes, such as glucose-6-phosphatase, phosphoenolpyruvate carboxykinase, and fatty acid synthase. The above genes have a connection of regulating the glucose level, lipids profile as well as act as an anti-inflammatory agent. A molecular docking, bioinformatics and in vitro experiments were performed. We found rice bran protein hydrolysates significantly (<0.05) influence the peptide concentration in the case of trypsin, alcalase, and (trypsin + alcalase) digestion. The in vitro analysis found that protein hydrolysate significantly (<0.05) reduced diabetic and hypertension as well as oxidative stress. A molecular docking study showed that the YY and IP peptide have a significantly strong binding affinity to the active site of the ACE enzyme and α-amylase with -7.8Kcal/mol and -6.2Kcal/mol, respectively. The Molecular dynamics (MD) simulation and Swiss ADME data analysis showed that less toxicity risk, good physicochemical properties, pharmacokinetics, and drug-likeness with drug scores 0.45 and 0.55 of YY and IP peptides, respectively. Thus, rice bran bioactive could be a good candidate for the treatment of diabetes and hypertension.

Keywords: anti-hypertensive and anti-hyperglycemic, anti-oxidative, bioinformatics, in vitro study, rice bran proteins and peptides

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9503 Temporal and Spacial Adaptation Strategies in Aerodynamic Simulation of Bluff Bodies Using Vortex Particle Methods

Authors: Dario Milani, Guido Morgenthal

Abstract:

Fluid dynamic computation of wind caused forces on bluff bodies e.g light flexible civil structures or high incidence of ground approaching airplane wings, is one of the major criteria governing their design. For such structures a significant dynamic response may result, requiring the usage of small scale devices as guide-vanes in bridge design to control these effects. The focus of this paper is on the numerical simulation of the bluff body problem involving multiscale phenomena induced by small scale devices. One of the solution methods for the CFD simulation that is relatively successful in this class of applications is the Vortex Particle Method (VPM). The method is based on a grid free Lagrangian formulation of the Navier-Stokes equations, where the velocity field is modeled by particles representing local vorticity. These vortices are being convected due to the free stream velocity as well as diffused. This representation yields the main advantages of low numerical diffusion, compact discretization as the vorticity is strongly localized, implicitly accounting for the free-space boundary conditions typical for this class of FSI problems, and a natural representation of the vortex creation process inherent in bluff body flows. When the particle resolution reaches the Kolmogorov dissipation length, the method becomes a Direct Numerical Simulation (DNS). However, it is crucial to note that any solution method aims at balancing the computational cost against the accuracy achievable. In the classical VPM method, if the fluid domain is discretized by Np particles, the computational cost is O(Np2). For the coupled FSI problem of interest, for example large structures such as long-span bridges, the aerodynamic behavior may be influenced or even dominated by small structural details such as barriers, handrails or fairings. For such geometrically complex and dimensionally large structures, resolving the complete domain with the conventional VPM particle discretization might become prohibitively expensive to compute even for moderate numbers of particles. It is possible to reduce this cost either by reducing the number of particles or by controlling its local distribution. It is also possible to increase the accuracy of the solution without increasing substantially the global computational cost by computing a correction of the particle-particle interaction in some regions of interest. In this paper different strategies are presented in order to extend the conventional VPM method to reduce the computational cost whilst resolving the required details of the flow. The methods include temporal sub stepping to increase the accuracy of the particles convection in certain regions as well as dynamically re-discretizing the particle map to locally control the global and the local amount of particles. Finally, these methods will be applied on a test case and the improvements in the efficiency as well as the accuracy of the proposed extension to the method are presented. The important benefits in terms of accuracy and computational cost of the combination of these methods will be thus presented as long as their relevant applications.

Keywords: adaptation, fluid dynamic, remeshing, substepping, vortex particle method

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9502 Performance Evaluation of Flexible Manufacturing System: A Simulation Study

Authors: Mohammed Ali

Abstract:

In this paper, evaluation of flexible manufacturing system is made under different manufacturing strategies. The objective of this paper is to test the impact of pallets and routing flexibility on system performance operating at different sequencing rules, dispatching rules and at unbalanced load condition. A computer simulation model is developed to evaluate the effects of aforementioned manufacturing strategies on the make-span performance of flexible manufacturing system. The impact of number of pallets is shown with the different levels of routing flexibility. In this paper, the same manufacturing system is modeled under different combination of sequencing and dispatching rules. A series of simulation experiments are conducted and results analyzed. The result of the simulation shows that there is impact of pallets and routing flexibility on the performance of the system.

Keywords: flexibility, flexible manufacturing system, pallets, make-span, simulation

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9501 The Influence of Using Soft Knee Pads on Static and Dynamic Balance among Male Athletes and Non-Athletes

Authors: Yaser Kazemzadeh, Keyvan Molanoruzy, Mojtaba Izady

Abstract:

The balance is the key component of motor skills to maintain postural control and the execution of complex skills. The present study was designed to evaluate the impact of soft knee pads on static and dynamic balance of male athletes. For this aim, thirty young athletes in different sport fields with 3 years professional sport training background and thirty healthy young men nonathletic (age: 24.5 ± 2.9, 24.3 ± 2.4, weight: 77.2 ± 4.3 and 80/9 ± 6/3 and height: 175 ± 2/84, 172 ± 5/44 respectively) as subjects selected. Then, subjects in two manner (without knee and with soft knee pads made of neoprene) execute standard error test (BESS) to assess static balance and star test to assess dynamic balance. For analyze of data, t-tests and one-way ANOVA were significant 05/0 ≥ α statistical analysis. The results showed that the use of soft knee significantly reduced error rate in static balance test (p ≥ 0/05). Also, use a soft knee pads decreased score of athlete group and increased score of nonathletic group in star test (p ≥ 0/05). These findings, indicates that use of knees affects static and dynamic balance in athletes and nonathletic in different manner and may increased athletic performance in sports that rely on static balance and decreased performance in sports that rely on dynamic balance.

Keywords: static balance, dynamic balance, soft knee, athletic men, non athletic men

Procedia PDF Downloads 290