Search results for: molecular dynamic simulation

Authors: Eronini Iheanyi Umez-Eronini

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Most studies and existing implementations of compressed air energy storage (CAES) coupled with a wind farm to overcome intermittency and variability of wind power are based on bulk or centralized CAES plants. A dynamic model of a hybrid wind farm with wind turbines and distributed CAES, consisting of air storage tanks and compressor and expander trains at each wind turbine station, is developed and simulated in MATLAB. An ad hoc supervisory controller, in which the wind turbines are simply operated under classical power optimizing region control while scheduling power production by the expanders and air storage by the compressors, including modulation of the compressor power levels within a control range, is used to regulate overall farm power production to track minute-scale (3-minutes sampling period) TSO absolute power reference signal, over an eight-hour period. Simulation results for real wind data input with a simple wake field model applied to a hybrid plant composed of ten 5-MW wind turbines in a row and ten compatibly sized and configured Diabatic CAES stations show the plant controller is able to track the power demand signal within an error band size on the order of the electrical power rating of a single expander. This performance suggests that much improved results should be anticipated when the global D-CAES control is combined with power regulation for the individual wind turbines using available approaches for wind farm active power control. For standalone power plant fuel electrical efficiency estimate of up to 60%, the round trip electrical storage efficiency computed for the distributed CAES wherein heat generated by running compressors is utilized in the preheat stage of running high pressure expanders while fuel is introduced and combusted before the low pressure expanders, was comparable to reported round trip storage electrical efficiencies for bulk Adiabatic CAES.

Keywords: hybrid wind farm, distributed CAES, diabatic CAES, active power control, dynamic modeling and simulation

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Authors: Laggoun Chouki

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In this paper we present the design and mechanisms of the physics process and discuss the performances of continuous gas laser dynamics, based on molecules N2(v=1)→C02(001)(v=3). The main objectives of work in this area are, obtaining the high laser energies in short time durations needed for the feasibility studies the physical principles that can be used to make laser sources capable of delivering high average powers. We note that, in order to reach both objectives, one has to convert electrical or chemical energy into laser energy, using gaseous media. The process generating the wave excited, on the basis of the excited level vibration, Theoretical predictions are compared with experimental results. The feasibility and effectiveness of the proposed method is demonstrated by computer simulation.

Keywords: modelling, lasers, gas, numerical, nozzle

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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Authors: N. M. Thao, I. Dolguntseva, M. Leijon

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Flow blockages referring to the increase in flow are considered as a vital equipment for marine current energy conversion. However, the shape of these devices will result in extracted energy under the operation. The present work investigates the effect of two configurations of a grating, convergent and divergent that located upstream, to the water flow velocity. Computational Fluid Dynamic simulation studies the flow characteristics by using the ANSYS Fluent solver for these specified arrangements of the grating. The results indicate that distinct features of flow velocity between “convergent” and “divergent” grating placements are up to in confined conditions. Furthermore, the velocity in case of granting is higher than that of the divergent grating.

Keywords: marine current energy, converter, turbine granting, RANS simulation, water flow velocity

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Authors: Jay N. Vyas, Sachin Daxini

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Numerical simulation techniques are widely used now in product development and testing instead of expensive, time-consuming and sometimes dangerous laboratory experiments. Numerous numerical methods are available for performing simulation of physical problems of different engineering fields. Grid based methods, like Finite Element Method, are extensively used in performing various kinds of static, dynamic, structural and non-structural analysis during product development phase. Drawbacks of grid based methods in terms of discontinuous secondary field variable, dealing fracture mechanics and large deformation problems led to development of a relatively a new class of numerical simulation techniques in last few years, which are popular as Meshless methods or Meshfree Methods. Meshless Methods are expected to be more adaptive and flexible than Finite Element Method because domain descretization in Meshless Method requires only nodes. Present paper introduces Meshless Methods and differentiates it with Finite Element Method in terms of following aspects: Shape functions used, role of weight function, techniques to impose essential boundary conditions, integration techniques for discrete system equations, convergence rate, accuracy of solution and computational effort. Capabilities, benefits and limitations of Meshless Methods are discussed and concluded at the end of paper.

Keywords: numerical simulation, Grid-based methods, Finite Element Method, Meshless Methods

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Authors: Ahmed Rashad Harb Riad Ismail

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The purpose of this research is to study the potential of Dynamic Pricing if deployed by mobile operators and analyse its effects from both operators and consumers side. Furthermore, to conclude, throughout the research study, the recommended conditions for successful Dynamic Pricing deployment, recommended factors identifying the type of markets where Dynamic Pricing can be effective, and proposal for a Dynamic Pricing stakeholders’ framework were presented. Currently, the mobile telecommunications industry is witnessing a dramatic growth rate in the data consumption, being fostered mainly by higher data speed technology as the 4G LTE and by the smart devices penetration rates. However, operators’ revenue from data services lags behind and is decupled from this data consumption growth. Pricing strategy is a key factor affecting this ecosystem. Since the introduction of the 4G LTE technology will increase the pace of data growth in multiples, consequently, if pricing strategies remain constant, then the revenue and usage gap will grow wider, risking the sustainability of the ecosystem. Therefore, this research study is focused on Dynamic Pricing for 4G LTE data services, researching the drivers, benefits and challenges of 4G LTE Dynamic Pricing and the feasibility of its deployment in practice from different perspectives including operators, regulators, consumers, and telecommunications equipment manufacturers point of views.

Keywords: LTE, dynamic pricing, EPC, research

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Authors: Mohamed Yousef, Magdy Samuel, Maha El-Meligy, Taher El-Bitar

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The present work is dealing with 2% Si-steel alloy. The alloy contains 0.05% C as well as 0.85% Al. The alloy under investigation would be used for electrical transformation purposes. A heating (expansion) - cooling (contraction) dilation investigation was executed to detect the a, a+g, and g transformation temperatures at the inflection points of the dilation curve. On heating, primary a  was detected at a temperature range between room temperature and 687 ^oC. The domain of a+g was detected in the range between 687 ^oC and 746 ^oC. g phase exists in the closed g region at the range between 746 ^oC and 1043 ^oC. The domain of a phase appears again at a temperature range between 1043 and 1105 ^oC, and followed by secondary a at temperature higher than 1105 ^oC. A physical simulation of thermo-mechanical processing on the as-cast alloy was carried out. The simulation process took into consideration the hot flat rolling pilot plant parameters. The process was executed on the thermo-mechanical simulator (Gleeble 3500). The process was designed to include seven consecutive passes. The 1^st pass represents the roughing stage, while the remaining six passes represent finish rolling stage. The whole process was executed at the temperature range from 1100 ^oC to 900 ^oC. The amount of strain starts with 23.5% at the roughing pass and decreases continuously to reach 7.5 % at the last finishing pass. The flow curve of the alloy can be abstracted from the stress-strain curves representing simulated passes. It shows alloy hardening from a pass to the other up to pass no. 6, as a result of decreasing the deformation temperature and increasing of cumulative strain. After pass no. 6, the deformation process enhances the dynamic recrystallization phenomena to appear, where the z-parameter would be high.

Keywords: si- steel, hot deformability, critical transformation temperature, physical simulation, thermo-mechanical processing, flow curve, dynamic softening.

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Authors: Mohsin Raza, Arne Bilberg, Thomas Ditlev Brunø, Ann-Louise Andersen, Filip SKärin

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Shifting from a dedicated or flexible manufacturing system to a reconfigurable manufacturing system (RMS) requires a significant amount of time, money, and effort. Therefore, it is vital to verify beforehand that the potential reconfigurable solution will be able to achieve the organizational objectives. Discrete event simulation offers the opportunity of assessing several reconfigurable alternatives against the set objectives. This study signifies the importance of using discrete-event simulation as a tool to verify several reconfiguration options. Two different industrial cases have been presented in the study to elaborate on the role of discrete event simulation in the implementation methodology of RMSs. The study concluded that discrete event simulation is one of the important tools to consider in the RMS implementation methodology.

Keywords: reconfigurable manufacturing system, discrete event simulation, Tecnomatix plant simulation, RMS

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Authors: Emily J. Morey, Kevin Galvin, Thomas Riley, R. Eddie Wilson

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The key challenges faced by integrating autonomous rail operations into the existing mainline railway environment have been identified through the understanding and framing of the problem space and stakeholder analysis. This was achieved through the completion of the first four steps of Soft Systems Methodology, where the problem space has been expressed via conceptual models. Having identified these challenges, we investigated one of them, namely capacity, via the use of models and simulation. This paper examines the approach used to move from the conceptual models to a simulation which can determine whether the integration of autonomous trains can plausibly increase capacity. Within this approach, we developed an architecture and converted logical models into physical resource models and associated design features which were used to build a simulator. From this simulator, we are able to analyse mixtures of legacy-autonomous operations and produce fundamental diagrams and trajectory plots to describe the dynamic behaviour of mixed mainline railway operations.

Keywords: autonomy, executable architecture, modelling and simulation, railway capacity

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Authors: Duanlei Yuan, Guangchao Yan, Zhanqing Chen, Xian Cheng

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This paper mainly focuses on the problem that high voltage circuit breaker’s closing and opening operation at random phase brings harmful electromagnetic transient effects on the power system. To repress the negative transient effects, a 35 kV SF6 phase-control circuit breaker equipped with electromagnetic force driving actuator is designed in this paper. Based on the constructed mathematical and structural models, the static magnetic field distribution and dynamic properties of the under loading actuator are simulated. The prototype of 35 kV SF6 phase-control circuit breaker is developed based on theories analysis and simulation. Tests are carried on to verify the operating reliability of the prototype. The developed circuit breaker can control its operating speed intelligently and switches with phase selection. Results of the tests and simulation prove that the phase-control circuit breaker is feasible for industrial applications.

Keywords: phase-control, circuit breaker, electromagnetic force driving actuator, tests and simulation

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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: 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: Shakir Mamedov, Tukezban Hasanova

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Research of dynamic properties of various materials and elements of structures at shock affecting and on the waves so many scientific works of the Azerbaijani scientists are devoted. However, Experimental definition of dynamic parameters of fluctuations of constructions and buildings while carries estimated character. The purpose of the present experimental researches is definition of parameters of fluctuations of installation of observations. In this case, a mockup of four floor buildings and sixteen floor skeleton-type buildings built in the Baku with the stiffening diaphragm at natural vibrating seismic affectings.

Keywords: fluctuations, seismoreceivers, dynamic experiments, acceleration

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Authors: Zoltan Theisz, Gergely Mezei

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Modern industrial automation relies on service oriented concepts of Internet of Things (IoT) device modeling in order to provide a flexible and extendable environment for service meta-repository. However, state-of-the-art meta-modeling techniques prefer design-time modeling, which results in a heavy usage of class sometimes unnecessary static subtyping. Although this approach benefits from clear-cut object-oriented design principles, it also seals the model repository for further dynamic extensions. In this paper, a dynamic multi-level modeling approach is introduced that enables dynamic subtyping through a more relaxed partial instantiation mechanism. The approach is demonstrated on a simple sensor network example.

Keywords: meta-modeling, dynamic subtyping, DMLA, industrial automation, arrowhead

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Authors: Jayanthi Sivaraman

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Claudins are the important components of the tight junctions that play a key role in paracellular permeability. Among various members of Claudin family, Claudin 4 (CLDN4) is found to be overexpressed in ovarian, pancreatic carcinomas and other epithelial malignancies. Therefore, in this study, an attempt has been made to identify potent inhibitors for CLDN4 from the ZINC database using virtual screening, molecular docking and molecular dynamics simulations. A well refined molecular model of CLDN4 was built using Prime of Schrodinger v10.2(Template- PDB ID: 4P79). Approximately, 6 million compounds from ZINC database are subjected to high-throughput virtual screening (HTVS) against the active site of CLDN4. Molecular docking using GLIDE predicted ARG31, ASN142, ASP146 and ARG158 as critically important residues. Furthermore, three compounds from ZINC database (ZINC96331839, ZINC36533519 and ZINC75819394) showed highly promising ADME properties and binding affinity with stable conformation. The therapeutic efficiency of these lead compounds is evaluated and confirmed by in-vitro and in-vivo studies which leads to the development of novel anti-cancer drugs.

Keywords: ADME property, inhibitors, molecular docking, virtual screening

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Authors: R. Ziaie Moayed, M. Alibolandi

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Dynamic behavior of soil are evaluated relative to a number of factors including: strain level, density, number of cycles, material type, fine content, geosynthetic inclusion, saturation, and effective stress. This paper investigate the dynamic behavior of saturated reinforced sand under cyclic stress condition. The cyclic triaxial tests are conducted on remolded specimens under various CSR which reinforced by different arrangement of non-woven geotextile. Aforementioned tests simulate field reinforced saturated deposits during earthquake or other cyclic loadings. This analysis revealed that the geotextile arrangement played dominant role on dynamic soil behavior and as geotextile close to top of specimen, the liquefaction resistance increased.

Keywords: dynamic behavior, reinforced sand, triaxial test, non-woven geotextile

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Authors: Changwon Kwak, Innjoon Park, Dongin Jang

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Seismic load affects the behavior of underground structure like tunnel broadly. Seismic soil-structure interaction can play an important role in the dynamic behavior of tunnel. In this research, twin tunnel with flexible joint was physically modeled and the dynamic centrifuge test was performed to investigate seismic behavior of twin tunnel. Seismic waves have different frequency were exerted and the characteristics of response were obtained from the test. Test results demonstrated the amplification of peak acceleration in the longitudinal direction in seismic waves. The effect of the flexible joint was also verified. Additionally, 3-dimensional finite difference dynamic analysis was conducted and the analysis results exhibited good agreement with the test results.

Keywords: 3-dimensional finite difference dynamic analysis, dynamic centrifuge test, flexible joint, seismic soil-structure interaction

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Authors: Josua K. Junias, Fillemon N. Nangolo, Petrina T. Johaness

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The deterioration of pavement can lead to the formation of potholes, which cause the wheels of a vehicle to experience unusual and uneven movement. In addition, improper loading practices of heavy vehicles can result in dynamic loading of the pavement due to the vehicle's response to the irregular movement caused by the potholes. Previous studies have only focused on the effects of either the road's uneven surface or the asymmetrical loading of the vehicle, but not both. This study aimed to model the pavement's dynamic response to heavy vehicles under different loading configurations and wheel movements. A sample of 225 cases with symmetrical and asymmetrical loading and kinematic movements was used, and 27 validated 3D pavement-vehicle interactive models were developed using SIMWISE 4D. The study found that the type of kinematic movement experienced by the heavy vehicle affects the pavement's dynamic loading, with eccentrically loaded, asymmetrically kinematic heavy vehicles having a statistically significant impact. The study also suggests that the mass of the vehicle's suspension system plays a role in the pavement's dynamic loading.

Keywords: eccentricities, pavement dynamic loading, vertical displacement dynamic response, heavy vehicles

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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: J.P. Henriques, E. R. Neto, G. Almeida, G. Ribeiro, J.V. Coutinho, A.B. Lugli

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Industry 4.0, or the Fourth Industrial Revolution, is transforming the relationship between people and machines. In this scenario, some technologies such as Cloud Computing, Internet of Things, Augmented Reality, Artificial Intelligence, Additive Manufacturing, among others, are making industries and devices increasingly intelligent. One of the most powerful technologies of this new revolution is the Digital Twin, which allows the virtualization of a real system or process. In this context, the present paper addresses the linear and nonlinear dynamic study of a didactic level plant using Digital Twin. In the first part of the work, the level plant is identified at a fixed point of operation, BY using the existing method of least squares means. The linearized model is embedded in a Digital Twin using Automation Studio® from Famous Technologies. Finally, in order to validate the usage of the Digital Twin in the linearized study of the plant, the dynamic response of the real system is compared to the Digital Twin. Furthermore, in order to develop the nonlinear model on a Digital Twin, the didactic level plant is identified by using the method proposed by Hammerstein. Different steps are applied to the plant, and from the Hammerstein algorithm, the nonlinear model is obtained for all operating ranges of the plant. As for the linear approach, the nonlinear model is embedded in the Digital Twin, and the dynamic response is compared to the real system in different points of operation. Finally, yet importantly, from the practical results obtained, one can conclude that the usage of Digital Twin to study the dynamic systems is extremely useful in the industrial environment, taking into account that it is possible to develop and tune controllers BY using the virtual model of the real systems.

Keywords: industry 4.0, digital twin, system identification, linear and nonlinear models

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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: Nesrine Gaaliche

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This study provides a finite element dynamic model for analyzing rolling bearing system vibration response. The vibration responses of polypropylene bearings with and without defects are studied using FE analysis and compared to experimental data. The viscoelastic behavior of thermoplastic is investigated in this work to evaluate the influence of material flexibility and damping viscosity. The vibrations are detected using 3D dynamic analysis. Peak vibrations are more noticeable in an inner ring defect than in an outer ring defect, according to test data. The performance of thermoplastic bearings is compared to that of metal parts using vibration signals. Both the test and numerical results show that Polypropylene bearings exhibit less vibration than steel counterparts. Unlike bearings made from metal, polypropylene bearings absorb vibrations and handle shaft misalignments. Following validation of the overall vibration spectrum data, Von Mises stresses inside the rings are assessed under high loads. Stress is significantly high under the balls, according to the simulation findings. For the test cases, the computational findings correspond closely to the experimental results.

Keywords: viscoelastic, FE analysis, polypropylene, bearings

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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: 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: Catherine Vasnetsov, Victor Vasnetsov

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Context: Thermo-responsive polymers are materials that undergo significant changes in their physical properties in response to temperature changes. These polymers have gained significant attention in research due to their potential applications in various industries and medicine. However, the molecular mechanisms underlying their behavior are not well understood, particularly in relation to cosolvency, which is crucial for practical applications. Research Aim: This study aimed to theoretically investigate the phenomenon of cosolvency in long-chain polymers using the Flory-Huggins statistical-mechanical framework. The main objective was to understand the interactions between the polymer, solvent, and cosolvent under different conditions. Methodology: The research employed a combination of Monte Carlo computer simulations and advanced machine-learning methods. The Flory-Huggins mean field theory was used as the basis for the simulations. Spinodal graphs and ternary plots were utilized to develop an initial computer model for predicting polymer behavior. Molecular dynamic simulations were conducted to mimic real-life polymer systems. Machine learning techniques were incorporated to enhance the accuracy and reliability of the simulations. Findings: The simulations revealed that the addition of very low or very high volumes of cosolvent molecules resulted in smaller radii of gyration for the polymer, indicating poor miscibility. However, intermediate volume fractions of cosolvent led to higher radii of gyration, suggesting improved miscibility. These findings provide a possible microscopic explanation for the cosolvency phenomenon in polymer systems. Theoretical Importance: This research contributes to a better understanding of the behavior of thermo-responsive polymers and the role of cosolvency. The findings provide insights into the molecular mechanisms underlying cosolvency and offer specific predictions for future experimental investigations. The study also presents a more rigorous analysis of the Flory-Huggins free energy theory in the context of polymer systems. Data Collection and Analysis Procedures: The data for this study was collected through Monte Carlo computer simulations and molecular dynamic simulations. The interactions between the polymer, solvent, and cosolvent were analyzed using the Flory-Huggins mean field theory. Machine learning techniques were employed to enhance the accuracy of the simulations. The collected data was then analyzed to determine the impact of cosolvent volume fractions on the radii of gyration of the polymer. Question Addressed: The research addressed the question of how cosolvency affects the behavior of long-chain polymers. Specifically, the study aimed to investigate the interactions between the polymer, solvent, and cosolvent under different volume fractions and understand the resulting changes in the radii of gyration. Conclusion: In conclusion, this study utilized theoretical modeling and computer simulations to investigate the phenomenon of cosolvency in long-chain polymers. The findings suggest that moderate cosolvent volume fractions can lead to improved miscibility, as indicated by higher radii of gyration. These insights contribute to a better understanding of the molecular mechanisms underlying cosolvency in polymer systems and provide predictions for future experimental studies. The research also enhances the theoretical analysis of the Flory-Huggins free energy theory.

Keywords: molecular modelling, flory-huggins, cosolvency, stimuli-responsive polymers

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Authors: Abdalla A. Elbashir, Maali Saad Mokhtar, FakhrEldin O. Suliman

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The inclusion complexes of imazapyr (IMA) with 2-hydroxypropyl(β/γ) cyclodextrins (HP β/γ-CD), have been studied in aqueous media and in the solid state. In this work, fluorescence spectroscopy, electrospray-ionization mass spectrometry (ESI-MS), and HNMR were used to investigate and characterize the inclusion complexes of IMA with the cyclodextrins in solutions. The solid-state complexes were obtained by freeze-drying and were characterized by Fourier transform infrared spectroscopy (FTIR), and powder X-ray diffraction (PXRD). The most predominant complexes of IMA with both hosts are the 1:1 guest: host complexes. The association constants of IMA-HP β-CD and IMA-HP γ -CD were 115 and 215 L mol⁻¹, respectively. Molecular dynamic (MD) simulations were used to monitor the mode of inclusion and also to investigate the stability of these complexes in aqueous media at atomistic levels. The results obtained have indicated that these inclusion complexes are highly stable in aqueous media, thereby corroborating the experimental results. Additionally, it has been demonstrated that in addition to hydrophobic interactions and van der Waals interactions the presence of hydrogen bonding interactions of the type H---O and CH---O between the guest and the host have enhanced the stability of these complexes remarkably.

Keywords: imazapyr, inclusion complex, herbicides, 2-hydroxypropyl-β/γ-cyclodextrin

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Authors: Victor Emeli, Akansel Cosgun

Abstract:

This paper explores the navigation among movable obstacles (NAMO) problem and proposes joint path and push planning: which path to take and in what direction the obstacles should be pushed at, given a start and goal position. We present a planning algorithm for selecting a path and the obstacles to be pushed, where a rapidly-exploring random tree (RRT)-based heuristic is employed to calculate a minimal collision path. When it is necessary to apply a pushing force to slide an obstacle out of the way, the planners leverage means-end analysis through a dynamic physics simulation to determine the sequence of linear pushes to clear the necessary space. Simulation experiments show that our approach finds solutions in higher clutter percentages (up to 49%) compared to the straight-line push planner (37%) and RRT without pushing (18%).

Keywords: motion planning, path planning, push planning, robot navigation

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Authors: Di Yao, Gunther Prokop, Kay Buttner

Abstract:

Dynamic parameters, including the center of gravity, mass and inertia moments of vehicle, play an essential role in vehicle simulation, collision test and real-time control of vehicle active systems. To identify the important vehicle dynamic parameters, a systematic parameter identification procedure is studied in this work. In the first step of the procedure, a conceptual parallel manipulator (virtual test rig), which possesses three rotational degrees-of-freedom, is firstly proposed. To realize kinematic characteristics of the conceptual parallel manipulator, the kinematic analysis consists of inverse kinematic and singularity architecture is carried out. Based on the Euler's rotation equations for rigid body dynamics, the dynamic model of parallel manipulator and derivation of measurement matrix for parameter identification are presented subsequently. In order to reduce the sensitivity of parameter identification to measurement noise and other unexpected disturbances, a parameter optimization process of searching for optimal exciting trajectory of parallel manipulator is conducted in the following section. For this purpose, the 321-Euler-angles defined by parameterized finite-Fourier-series are primarily used to describe the general exciting trajectory of parallel manipulator. To minimize the condition number of measurement matrix for achieving better parameter identification accuracy, the unknown coefficients of parameterized finite-Fourier-series are estimated by employing an iterative algorithm based on MATLAB®. Meanwhile, the iterative algorithm will ensure the parallel manipulator still keeps in an achievable working status during the execution of optimal exciting trajectory. It is showed that the proposed procedure and methods in this work can effectively identify the vehicle dynamic parameters and could be an important application of parallel manipulator in the fields of parameter identification and test rig development.

Keywords: parameter identification, parallel manipulator, singularity architecture, dynamic modelling, exciting trajectory

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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

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Authors: Exa Heydemans, Jessica Sjah, Dwinanti Rika Marthanty

Abstract:

This paper presents numerical simulations using an open boundary algorithm with modified dynamic boundary condition (mDBC) for weakly compressible smoothed particle hydrodynamics models from particle-based code Dualsphysics. The problems of piping erosion in dams and dikes are aimed for studying the algorithm. The case 2D model of unsteady fluid flow past around a fixed cylinder is simulated, where various values of Reynold’s numbers (Re40, Re60, Re80, and Re100) and different model’s resolution are considered. A constant velocity with different values of viscosity for generating various Reynold’s numbers and different numbers of particles over a cylinder for the resolution are modeled. The interaction between solid particles of the cylinder and fluid particles is concerned. The cylinder is affected by the hydrodynamics force caused by the flow of fluid particles. The solid particles of the cylinder are the observation points to obtain force and pressure due to the hydrodynamics forces. As results of the simulation, which is to show the capability to model 2D unsteady with various Reynold’s numbers, the pressure coefficient, drag coefficient, lift coefficient, and Strouhal number are compared to the previous work from literature.

Keywords: hydrodynamics, internal erosion, dualsphysics, viscous fluid flow

Procedia PDF Downloads 165