Search results for: molecular dynamics

Authors: M. Nazim, S. Ameen, H. K. Seo, H. S. Shin

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Energy is the basis of life and strong attention has been growing for the cost-effective energy production. Recently, solution-processed small molecule organic solar cells (SMOSCs) have grown much attention due to the wages such as well-defined molecular structures, definite molecular weight, easy synthesis and easy purification techniques. In particular, the size of donor (D) and acceptor (A) unit is a crucial factor for the exciton-diffusion towards D-A interface and then charge-separation for the effective charge-transport to the electrodes. Furan-bridged materials are more electron-rich, high fluorescence, with better molecular-packing, and greater rigidity and greater solubility than their thiophene-counterparts In this work, a furan-bridged thiazolo[5,4-d]thiazole based organic small molecule (RFTzR) was formulated and applied for BHJ organic solar cells (OSCs). The introduction of furan spacer with two terminal alkyl units improved its absorption and solubility in the common organic solvents, significantly. RFTzR exhibited a HOMO and LUMO energy levels of -5.36 eV and -3.14 eV, respectively. The fabricated solar cell devices of RFTzR (donor) with PC60BM (acceptor) as photoactive materials showed high performance of 2.72% (RFTzR:PC60BM, 2:1, w/w) ratio with open-circuit voltage of 0.756 V and high photocurrent density of 10.13 mA/cm².

Keywords: chromophore, organic solar cells, photoactive materials, small molecule

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Authors: Ákos Tótin

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In crop production the most modern hybrids are available for us, therefore the yield and yield stability is determined by the agro-technology. The purpose of the experiment is to adapt the modern agrotechnology to the new type of hybrids. The long-term experiment was set up in 2015-2016 on chernozem soil in the Hajdúság (eastern Hungary). The plots were set up in 75 thousand ha-1 plant density. We examined some mainly use hybrids of Hungary. The conducted studies are: germination dynamic, growing dynamic and the effect of annual weather for the yield. We use three different sowing date as early, average and late, and measure how many plant germinated during the germination process. In the experiment, we observed the germination dynamics in 6 hybrid in 4 replication. In each replication, we counted the germinated plants in 2m long 2 row wide area. Data will be shown in the average of the 6 hybrid and 4 replication. Growing dynamics were measured from the 10cm (4-6 leaf) plant highness. We measured 10 plants’ height in two weeks replication. The yield was measured buy a special plot harvester - the Sampo Rosenlew 2010 – what measured the weight of the harvested plot and also took a sample from it. We determined the water content of the samples for the water release dynamics. After it, we calculated the yield (t/ha) of each plot at 14% of moisture content to compare them. We evaluated the data using Microsoft Excel 2015. The annual weather in each crop year define the maize germination dynamics because the amount of heat is determinative for the plants. In cooler crop year the weather is prolonged the germination. At the 2015 crop year the weather was cold in the beginning what prolonged the first sowing germination. But the second and third sowing germinated faster. In the 2016 crop year the weather was much favorable for plants so the first sowing germinated faster than in the previous year. After it the weather cooled down, therefore the second and third sowing germinated slower than the last year. The statistical data analysis program determined that there is a significant difference between the early and late sowing date growing dynamics. In 2015 the first sowing date had the highest amount of yield. The second biggest yield was in the average sowing time. The late sowing date has lowest amount of yield.

Keywords: germination, maize, sowing date, yield

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Authors: Christina Eleftheria Tzeliou, Demeter Tzeli

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Introduction: Molecular Logic Gates (MLGs) are molecular machines that can perform complex work, such as solving logic operations. Molecular switches, which are molecules that can experience chemical changes are examples of successful types of MLGs. Recently, Quintana-Romero and Ariza-Castolo studied experimentally six stable pseudo-hemi-indigo-derived MLGs capable of solving complex logic operations. The MLG design relies on a molecular switch that experiences Z and E isomerism, thus the molecular switch's axis has to be a double bond. The hemi-indigo structure was preferred for the assembly of molecular switches due to its interaction with visible light. Z and E pseudo-hemi-indigo isomers can also be utilized for selective isomerization as they have distinct absorption spectra. Methodology: Here, the photophysical properties of pseudo-hemi-indigo derivatives are examined, i.e., derivatives of molecule 1 with anthracene, naphthalene, phenanthrene, pyrene, and pyrrole. In conjunction with some trials that were conducted, the level of theory mentioned subsequently was determined. The structures under study were optimized in both cis and trans conformations at the PBE0/6-31G(d,p) level of theory. The absorption spectra of the structures were calculated at PBE0/DEF2TZVP. In all cases, the absorption spectra of the studied systems were calculated including up to 50 singlet- and triplet-spin excited electronic states. Transition states (cis → cis, cis → trans, and trans → trans) were obtained in cases where it was possible, with PBE0/6-31G(d,p) for the optimization of the transition states and PBE0/DEF2TZVP for the respective absorption spectra. Emission spectra were obtained for the first singlet state of each molecule in cis both and trans conformations in PBE0/DEF2TZVP as well. All studies were performed in chloroform solvent that was added as a dielectric constant and the polarizable continuum model was also employed. Findings: Shifts of up to 25 nm are observed in the absorption spectra due to cis-trans isomerization, while the transition state is shifted up to about 150 nm. The electron density distribution is also examined, where charge transfer and electron transfer phenomena are observed regarding the three excitations of interest, i.e., H-1 → L, H → L and H → L+1. Emission spectra calculations were also carried out at PBE0/DEF2TZVP for the complete investigation of these molecules. Using protonation as input, selected molecules act as MLGs. Conclusion: Theoretical data so far indicate that both cis-trans isomerization, and cis-cis and trans-trans conformer isomerization affect the UV-visible absorption and emission spectra. Specifically, shifts of up to 30 nm are observed, while the transition state is shifted up to about 150 nm in cis-cis isomerization. The computational data obtained are in agreement with available experimental data, which have predicted that the pyrrole derivative is a MLG at 445 nm and 400 nm using protonation as input, while the anthracene derivative is a MLG that operates at 445 nm using protonation as input. Finally, it was found that selected molecules are candidates as MLG using protonation and light as inputs. These MLGs could be used as chemical sensors or as particular intracellular indicators, among several other applications. Acknowledgements: The author acknowledges the Hellenic Foundation for Research and Innovation for the financial support of this project (Fellowship Number: 21006).

Keywords: absorption spectra, DFT calculations, isomerization, molecular logic gates

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Authors: Y. Trantafyllou, C. Alexandraki

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Music interpretation accounts to the way musicians shape their performance by deliberately deviating from composers’ intentions, which are commonly communicated via some form of music transcription, such as a music score. For transcribed and non-improvised music, music expression is manifested by introducing subtle deviations in tempo, dynamics and articulation during the evolution of performance. This paper presents an application, named FlameCens, which, given two recordings of the same piece of music, presumably performed by different musicians, allow visualising deviations in tempo and dynamics during playback. The application may also compare a certain performance to the music score of that piece (i.e. MIDI file), which may be thought of as an expression-neutral representation of that piece, hence depicting the expressive queues employed by certain performers. FlameCens uses the Dynamic Time Warping algorithm to compare two audio sequences, based on CENS (Chroma Energy distribution Normalized Statistics) audio features. Expressive deviations are illustrated in a moving flame, which is generated by an animation of particles. The length of the flame is mapped to deviations in dynamics, while the slope of the flame is mapped to tempo deviations so that faster tempo changes the slope to the right and slower tempo changes the slope to the left. Constant slope signifies no tempo deviation. The detected deviations in tempo and dynamics can be additionally recorded in a text file, which allows for offline investigation. Moreover, in the case of monophonic music, the color of particles is used to convey the pitch of the notes during performance. FlameCens has been implemented in Python and it is openly available via GitHub. The application has been experimentally validated for different music genres including classical, contemporary, jazz and popular music. These experiments revealed that FlameCens can be a valuable tool for music specialists (i.e. musicians or musicologists) to investigate the expressive performance strategies employed by different musicians, as well as for music audience to enhance their listening experience.

Keywords: audio synchronization, computational music analysis, expressive music performance, information visualization

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Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

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Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.

Keywords: drug design, anticancer, computational studies, DFT analysis

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Authors: Eric Chabrol, Sidonia B.G. Eckle, Renate de Boer, James McCluskey, Jamie Rossjohn, Mirjam H.M. Heemskerk, Stephanie Gras

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αβ and γδ T-cells are disparate T-cell lineages that, via their use of either αβ or γδ T-cell antigen receptors (TCRs) respectively, can respond to distinct antigens. Here we characterise a new population of human T-cells, term δβ T-cells, that express TCRs comprising a TCR-δ variable gene fused to a Joining-α/Constant-α domain, paired with an array of TCR-β chains. We characterised the cellular, functional, biophysical and structural characteristic feature of this new T-cells population that reveal some new insight into TCR diversity. We provide molecular bases of how δβ T-cells can recognise viral peptide presented by Human Leukocyte Antigen (HLA) molecule. Our findings highlight how components from αβ and γδTCR gene loci can recombine to confer antigen specificity thus expanding our understanding of T-cell biology and TCR diversity.

Keywords: new delta-beta TCR, HLA, viral peptide, structural immunology

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Authors: Jingcheng Ma, Patricia B. Weisensee, Young H. Shin, Yujin Chang, Junjiao Tian, William P. King, Nenad Miljkovic

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Water droplet impact on surfaces is a ubiquitous phenomenon in both nature and industry. The transfer of mass, momentum and energy can be influenced by the time of contact between droplet and surface. In order to reduce the contact time, we study the influence of substrate motion prior to impact on the dynamics of droplet recoil. Using optical high speed imaging, we investigated the impact dynamics of macroscopic water droplets (~ 2mm) on rigid nanostructured superhydrophobic surfaces vibrating at 60 – 300 Hz and amplitudes of 0 – 3 mm. In addition, we studied the influence of the phase of the substrate at the moment of impact on total contact time. We demonstrate that substrate vibration can alter droplet dynamics, and decrease total contact time by as much as 50% compared to impact on stationary rigid superhydrophobic surfaces. Impact analysis revealed that the vibration frequency mainly affected the maximum contact time, while the amplitude of vibration had little direct effect on the contact time. Through mathematical modeling, we show that the oscillation amplitude influences the possibility density function of droplet impact at a given phase, and thus indirectly influences the average contact time. We also observed more vigorous droplet splashing and breakup during impact at larger amplitudes. Through semi-empirical mathematical modeling, we describe the relationship between contact time and vibration frequency, phase, and amplitude of the substrate. We also show that the maximum acceleration during the impact process is better suited as a threshold parameter for the onset of splashing than a Weber-number criterion. This study not only provides new insights into droplet impact physics on vibrating surfaces, but develops guidelines for the rational design of surfaces to achieve controllable droplet wetting in applications utilizing vibration.

Keywords: contact time, impact dynamics, oscillation, pear-shape droplet

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Authors: Toshinori Nawata

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In this paper a nonlinear feedback control called augmented automatic choosing control (AACC) for a class of nonlinear systems with constrained input is presented. When designing the control, a constant term which arises from linearization of a given nonlinear system is treated as a coefficient of a stable zero dynamics. Parameters of the control are suboptimally selected by maximizing the stable region in the sense of Lyapunov with the aid of a genetic algorithm. This approach is applied to a field excitation control problem of power system to demonstrate the splendidness of the AACC. Simulation results show that the new controller can improve performance remarkably well.

Keywords: augmented automatic choosing control, nonlinear control, genetic algorithm, zero dynamics

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Authors: M. Brik, S. Harmand, I. Zaaroura

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This report, an experimental investigation, concerns the sessile daughter drop remaining during the coalescence of water drops in a liquid-liquid (LL) system. The two drops are initially vertically aligned where the sessile drop is deposited on a chemically treated super-hydrophobic surface of a cube fill of silicone oil. In order to analyze the coalescence dynamics, a series of experiments have been performed using a generation droplets system (KRUSS) that measures contact angles as well coupled with a high-speed camera (Keyence VW-9000E) to record the process at a frame rate of 15000s-1. It’s depicted that in such configuration, the head drop volume has a primordial impact on the dynamics of the coalescence process, especially at the last stage. It’s found that for a sessile drop deposited on a super-hydrophobic surface, where the contact angle is about θ ≈ 145°, the coalescence process is remarked to be complete without any recoiling of the coalesced drop or a generation of a sessile daughter drop at the super-hydrophobic surface when the head drop volume is small enough (Vₐᵦ< Vₛ up to Vₐᵦ = 3Vₛ). On the other side, the coalescence process starts to be followed by jumping off the resulted drop as well as a remaining of a small sessile daughter drop on the bottom surface of the cube from a head drop volume Vₐᵦ of about 4 times than that of the sessile drop Vₛ.

Keywords: drops coalescence, dispersed multiphase flow, drops dynamics, liquid-liquid system

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Authors: Alexandra Monteiro, K. Bousson, Fernando J. O. Moreira, Ricardo Reis

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Fixed-wing flying vehicles are usually controlled by means of control surfaces such as elevators, ailerons, and rudders. The failure of these systems may lead to severe or even fatal crashes. These failures resulted in increased popularity for research activities on propulsion control in the last decades. The present work deals with a hybrid control architecture in which the propulsion-controlled vehicle maintains its traditional control surfaces, addressing the issue of robust lateral-directional dynamics control. The challenges stem from the parameter uncertainties in the stability and control derivatives and some unknown terms in the flight dynamics model. Two approaches are implemented and tested: linear quadratic regulation with robustness characteristics and H∞ control. The problem is centered on roll-yaw controller design with full state-feedback, which is able to deal with a standalone propulsion control mode as well as a hybrid mode combining both propulsion control and conventional control surface concepts while maintaining the original flight maneuverability characteristics. The results for both controllers emphasized very good control performances; however, the H∞ controller showed higher stabilization rates and robustness albeit with a slightly higher control magnitude than using the linear quadratic regulator.

Keywords: robust propulsion control, h-infinity control, lateral-directional flight dynamics, parameter uncertainties

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Authors: Wolfram Jahn, Jose Manuel Munita

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While computational fluid dynamics (CFD) simulations of fire scenarios are commonly used in the design of buildings, less attention has been given to the use of CFD simulations as an operational tool for the fire services. The reason of this lack of attention lies mainly in the fact that CFD simulations typically take large periods of time to complete, and their results would thus not be available in time to be of use during an emergency. Firefighters often face uncertain conditions when entering a building to attack a fire. They would greatly benefit from a technology based on predictive fire simulations, able to assist their decision-making process. The principal constraint to faster CFD simulations is the fine grid necessary to solve accurately the physical processes that govern a fire. This paper explores the possibility of overcoming this constraint and using coarse grid CFD simulations for fire scenarios, and proposes a methodology to use the simulation results in a meaningful way that can be used by the fire fighters during an emergency. Data from real scale compartment fire tests were used to compare CFD fire models with different grid arrangements, and empirical correlations were obtained to interpolate data points into the grids. The results show that the strongly predominant effect of the heat release rate of the fire on the fluid dynamics allows for the use of coarse grids with relatively low overall impact of simulation results. Simulations with an acceptable level of accuracy could be run in real time, thus making them useful as a forecasting tool for emergency response purposes.

Keywords: CFD, fire simulations, emergency response, forecast

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Authors: Chungkuk Jin, Moo-Hyun Kim, HeonYong Kang

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A surface riding (SR) wave energy converter (WEC) is designed and its feasibility and performance are numerically simulated by the author-developed floater-mooring-magnet-electromagnetics fully-coupled dynamic analysis computer program. The biggest advantage of the SR-WEC is that the performance is equally effective even in low sea states and its structural robustness is greatly improved by simply riding along the wave surface compared to other existing WECs. By the numerical simulations and actuator testing, it is clearly demonstrated that the concept works and through the optimization process, its efficiency can be improved.

Keywords: computer simulation, electromagnetics fully-coupled dynamics, floater-mooring-magnet, optimization, performance evaluation, surface riding, WEC

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Authors: Roohallah Yousefi

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Introduction: Voxelotor, also known as GBT 440, binds to the alpha cleft in HbS tetramers and promotes the stability of the relaxed or oxygenated state of HbS. This process hinders the conformational change of the HbS tetramers into the deoxygenated state. Voxelotor prevents interactions between HbS tetramers in the deoxygenated state, ultimately inhibiting the polymerization of HbS tetramers and resulting in significant clinical improvements, particularly in raising hemoglobin levels in patients. In this study, we have explored the use of herbal compound models, such as rosmarinic acid and compounds with similar structures that exhibit high binding affinity to Voxelotor's hemoglobin binding site. Materials and methods: The molecular model of hemoglobin (PDB: 5E83) was initially obtained from the RCSB PDB database. In addition, we collected 453 ligand models with structural similarity to rosmarinic acid from the PubChem database. To prepare these models for molecular docking, we utilized the Molegro Virtual Docker tool. Subsequently, we used the SwissADME web tool to predict the physicochemical properties and pharmacokinetics of these compounds. Results: We investigated the affinity and binding site of 453 compounds similar to rosmarinic acid on the hemoglobin model (PDB: 5E83). Our focus was on the alpha cleft between two alpha chains of the hemoglobin model (PDB: 5E83). The results showed that most compounds had molecular weights above 500 daltons, and some exhibited acceptable hydrophobicity. Furthermore, their solubility in aqueous solutions was good. None of the compounds were able to cross the blood-brain barrier or have gastrointestinal absorption. However, they did have varying inhibitory effects on CYP2C9 cytochromes. The skin penetration rate was generally low. Conclusion: Through our study, we identified three compounds (CID: 162739375, CID: 141386569, and CID: 24015539) with promising potential for further research. These compounds demonstrated high binding affinity to the hemoglobin model, favorable dissolution and digestive absorption rates, as well as suitable hydrophobicity, making them ideal candidates for continued laboratory investigation.

Keywords: voxelotor, binding site, hemoglobin, rosmarinic acid

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Authors: Gadiri Sabiha

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Introduction: Current allergy diagnostic tools using Multiplex technology have made it possible to increase the efficiency of the search for specific IgE. This opportunity is provided by the newly developed “Alex Biochip”, consisting of a panel of 282 allergens in native and molecular form, a CCD inhibitor, and the potential for detecting cross-reactive allergens. We evaluated the performance of this technology in detecting cross-reactivity in previously explored patients. Material/Method: The sera of 39 patients presenting sensitization and polysensitization profiles were explored. The search for specific IgE is carried out by the Alex ® IgE Biochip, and the results are analyzed by nature and by molecular family of allergens using specific software. Results/Discussion: The analysis gave a particular profile of cross-reactivity allergens: 33% for the Ole e1 family, 31% for NPC2, 26% for storage proteins, 20% for Tropomyosin, 10% for LTPs, 10% for Arginine Kinase and 10% for Uteroglobin CCDs were absent in all patients. The “Ole e1” allergen is responsible for a pollen-pollen cross allergy. The storage proteins found and LTP are not species-specific, causing cross-pollen-food allergy. The nDer p2 of the NPC2 family is responsible for cross-reactivity between mite species. Conclusion: The cross-reactivities responsible for mixed syndromes at diagnosis in our patients were dominated by pollen-pollen and pollen-food syndromes. They allow the identification of severity factors linked to the prognosis and the best-adapted immunotherapy.

Keywords: specific IgE, allergy, cross reactivity, molecular allergens

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Authors: A. Giniatoulline

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A model of the mathematical fluid dynamics which describes the motion of a three-dimensional viscous rotating fluid in a homogeneous gravitational field with the consideration of the salinity and heat transfer is considered in a vertical finite layer. The model is a generalization of the linearized Navier-Stokes system with the addition of the Coriolis parameter and the equations for changeable density, salinity, and heat transfer. An explicit solution is constructed and the proof of the existence and uniqueness theorems is given. The localization and the structure of the spectrum of inner waves is also investigated. The results may be used, in particular, for constructing stable numerical algorithms for solutions of the considered models of fluid dynamics of the Atmosphere and the Ocean.

Keywords: Fourier transform, generalized solutions, Navier-Stokes equations, stratified fluid

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Authors: Sung-Pill Kim, Dae-Gyu Sung, Hee-Sung Shin, Jong-Chun Park

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When a sloshing tank filled partially with liquid is excited with the motion of platform, it can be observed that the center of mass inside the tank is changed and impact loads is instantaneously applied to the wall, which causes dynamic loads additionally to the supporting links of platform. In this case, therefore, the dynamic behavior of platform associated with fluid motion should be considered in the early stage of design for safety and economics of the system. In this paper, the dynamic loads due to liquid sloshing motion in a rectangular tank which is loaded up on the upper deck of a Stewart platform are simulated using a coupled analysis of Moving Particle Simulation (MPS) and Flexible Multi-Body Dynamics (FMBD). The co-simulation is performed using two commercial softwares, Recurdyn for solving FMBD and Particleworks for analyzing fluid motion based on MPS method. For validating the present coupled system, a rectangular sloshing tank being enforced with inline sway motion by 1-DOF motion platform is assumed, and time-varied free-surface elevation and reaction force at a fixed joint are compared with experiments.

Keywords: dynamic loads, liquid sloshing tank, Stewart platform, moving particle semi-implicit (MPS) method, flexible multi-body dynamics (FMBD)

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Authors: L. K. Davis

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The effects of the evolution force are observable in nature at all structural levels ranging from small molecular systems to conversely enormous biospheric systems. However, the evolution force and work associated with formation of biological structures has yet to be described mathematically or theoretically. In addressing the conundrum, we consider evolution from a unique perspective and in doing so we introduce the “Fundamental Theory of the Evolution Force: FTEF”. We utilized synthetic evolution artificial intelligence (SYN-AI) to identify genomic building blocks and to engineer 14-3-3 ζ docking proteins by transforming gene sequences into time-based DNA codes derived from protein hierarchical structural levels. The aforementioned served as templates for random DNA hybridizations and genetic assembly. The application of hierarchical DNA codes allowed us to fast forward evolution, while dampening the effect of point mutations. Natural selection was performed at each hierarchical structural level and mutations screened using Blosum 80 mutation frequency-based algorithms. Notably, SYN-AI engineered a set of three architecturally conserved docking proteins that retained motion and vibrational dynamics of native Bos taurus 14-3-3 ζ.

Keywords: 14-3-3 docking genes, synthetic protein design, time-based DNA codes, writing DNA code from scratch

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Authors: Giovanni Incerti

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In this paper the dynamic behavior of a synchronous belt drive during start-up is analyzed and discussed. Besides considering the belt elasticity, the mathematical model here proposed also takes into consideration the electrical behaviour of the DC motor. The solution of the motion equations is obtained by means of the modal analysis in state space, which allows to obtain the decoupling of all equations of the mathematical model without introducing the hypothesis of proportional damping. The mathematical model of the transmission and the solution algorithms have been implemented within a computing software that allows the user to simulate the dynamics of the system and to evaluate the effects due to the elasticity of the belt branches and to the electromagnetic behavior of the DC motor. In order to show the details of the calculation procedure, the paper presents a case study developed with the aid of the abovementioned software.

Keywords: belt drive, vibrations, startup, DC motor

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Authors: Temnov D., Volgina E., Gerasimov D.

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Relaxation processes in polyvinylidene fluoride (PVDF) films were studied by the method of thermally stimulated fractional polarization currents (TSTF). The films were obtained by extrusion of a polymer melt followed by isometric annealing. PVDF granules of the Kynar-720 brand (Atofina Chemicals, USA) with a molecular weight of Mw=190,000 g•mol-1 were used for the manufacture of films. The annealing temperature was varied in the range from 120 °C to 170 °C in increments of 10 °C. The dependences of the degree of crystallinity of films (χ) and the intensity of thermally stimulated depolarization currents on the annealing temperature (Toc) are investigated. The TSTF spectra were obtained at the TSC II facility (Setaram, France). Measurements were carried out in a helium atmosphere, and the values of currents were determined by a Keithley electrometer. The annealed PVDF films were polarized at an electric field strength of 100 V/mm at a temperature of 31°C, after which they were cooled to 26°C, at which they were kept for 1 minute. During depolarization, the external field was removed, and the short-circuit sample was cooled to 0°C. The thermally stimulated short-circuit current was recorded during linear heating. Relaxation processes in PVDF films were studied in the temperature range from 0 – 70 °C. It is shown that the intensity curve of the peaks of TST FP has a course that is the reverse of the dependence of the degree of crystallinity on the annealing temperature. This allows us to conclude that the relaxation processes occurring in PVDF in the 35°C region are associated with the amorphous part of the structure of PVDF films between the layers of the spherulite crystalline phase.

Keywords: molecular and supramolecular structure, thermally stimulated currents, polyvinylidene fluoride films, relaxation processes

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Authors: Amr A. EL Hanafy, Yasir Anwar, Saleh A. Mohamed, Saleh Mohamed Saleh Al-Garni, Jamal S. M. Sabir , Osama A. H. Abu Zinadah, Mohamed Morsi Ahmed

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In the vicinity of the red sea about 15 fungi species were isolated from oil contaminated sites. On the basis of aptitude to degrade the crude oil and DCPIP assay, two fungal isolates were selected amongst 15 oil degrading strains. Analysis of ITS-1, ITS-2 and amplicon pyrosequencing studies of fungal diversity revealed that these strains belong to Penicillium and Aspergillus species. Two strains that proved to be the most efficient in degrading crude oil was Aspergillus niger (54 %) and Penicillium commune (48 %) Subsequent to two weeks of cultivation in BHS medium the degradation rate were recorded by using spectrophotometer and GC-MS. Hence, it is cleared that these fungal strains has the capability of degradation and can be utilized for cleaning the Saudi Arabian environment.

Keywords: fungal strains, hydrocarbon contaminants, molecular identification, biodegradation, GC-MS

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Authors: Imran Hashmi, Sipkaduwa Arachchige Sashika Sureni Wickramasooriya

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Gene-drive technology has emerged as a promising tool for disease control by influencing the population dynamics of disease-carrying organisms. Various gene drive mechanisms, derived from global laboratory experiments, aim to strategically manage and prevent the spread of targeted diseases. One prominent strategy involves population replacement, wherein genetically modified mosquitoes are introduced to replace the existing local wild population. To enhance our understanding and aid in the design of effective release strategies, we employ a comprehensive mathematical model. The utilized approach employs agent-based modeling, enabling the consideration of individual mosquito attributes and flexibility in parameter manipulation. Through the integration of an agent-based model and a meta-population spatial approach, the dynamics of gene drive mosquito spreading in a released site are simulated. The model's outcomes offer valuable insights into future population dynamics, providing guidance for the development of informed release strategies. This research significantly contributes to the ongoing discourse on the responsible and effective implementation of gene drive technology for disease vector control.

Keywords: gene drive, agent-based modeling, disease-carrying organisms, malaria

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Authors: Imane Benghalia, Mohammed Zamoum, Rachid Boucetta

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Hydrodynamic cavitation is a complex physical phenomenon that appears in hydraulic systems (pumps, turbines, valves, Venturi tubes, etc.) when the fluid pressure decreases below the saturated vapor pressure. The works carried out in this study aimed to get a better understanding of the cavitating flow phenomena. For this, we have numerically studied a cavitating bubbly flow through a Venturi nozzle. The cavitation model is selected and solved using a commercial computational fluid dynamics (CFD) code. The obtained results show the effect of the inlet pressure (10, 7, 5, and 2 bars) of the Venturi on pressure, the velocity of the fluid flow, and the vapor fraction. We found that the inlet pressure of the Venturi strongly affects the evolution of the pressure, velocity, and vapor fraction formation in the cavitating flow.

Keywords: cavitating flow, CFD, phase change, venturi

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Authors: Amit Tribedi

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Genuine Quantumness present in Quantum Systems is the resource for implementing Quantum Information and Computation Protocols which can outperform the classical counterparts. These Quantumness measures encompass non-local ones known as quantum entanglement (QE) and quantum information theoretic (QIT) ones, e.g. Quantum Discord (QD). In this paper, some well-known measures of QE and QD in some wheel-like frustrated molecular magnetic systems have been studied. One of the systems has already been synthesized using coordination chemistry, and the other is hypothetical, where the dominant interaction is the spin-spin exchange interaction. Exact analytical methods and exact numerical diagonalization methods have been used. Some counter-intuitive non-trivial features, like non-monotonicity of quantum correlations with temperature, persistence of multipartite entanglement over bipartite ones etc. indicated by the behaviour of the correlations and the QIT measures have been found. The measures, being operational ones, can be used to realize the resource of Quantumness in experiments.

Keywords: 0D Magnets, discord, entanglement, frustration

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Authors: Suarez-Puello Alejandro, Baquero-Ruiz Andrés F, Suarez-Puello Rodrigo

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This paper discusses the results of a foresight exercise which analyzes Bogota’s fruit, vegetable and tuber supply chain strategy- described at the Food Supply and Security Master Plan (FSSMP)-to provide the inhabitants of Bogotá, Colombia, with basic food products at a fair price. The methodology consisted of using quantitative and qualitative foresight tools such as system dynamics and variable selection methods to better represent interactions among stakeholders and obtain more integral results that could shed light on this complex situation. At first, the Master Plan is an input to establish the objectives and scope of the exercise. Then, stakeholders and their relationships are identified. Later, system dynamics is used to model product, information and money flow along the fruit, vegetable and tuber supply chain. Two scenarios are presented, discussing actions by the public sector and the reactions that could be expected from the whole food supply system. Finally, these impacts are compared to the Food Supply and Security Master Plan’s objectives suggesting recommendations that could improve its execution. This foresight exercise performed at a governmental level is intended to promote the widen the use of foresight as an anticipatory, decision-making tool that offers solutions to complex problems.

Keywords: decision making, foresight, public policies, supply chain, system dynamics

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Authors: Buntheng Chhorn, WooYoung Jung

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Large-scale swing has been used in entertainment and performance, especially in circus, for a very long time. To increase the safety of this type of structure, a thorough analysis for displacement and bearing stress was performed for an extreme condition where a full cycle swing occurs. Different masses, ranging from 40 kg to 220 kg, and velocities were applied on the swing. Then, based on the solution of differential dynamics equation, swing velocity response to harmonic force was obtained. Moreover, the resistance capacity was estimated based on ACI steel structure design guide. Subsequently, numerical analysis was performed in ABAQUS to obtain the stress on each frame of the swing. Finally, the analysis shows that the expansion of swing structure frame section was required for mass bigger than 150kg.

Keywords: swing structure, displacement, bearing stress, dynamic loads response, finite element analysis

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Authors: Olga Karamalak

Abstract:

The paper demonstrates a research about theoretical understanding of writing in the electronic environment as dynamic, interactive, dialogical, and distributed activity aimed at “other-orientation” and consensual domain creation. The purpose is to analyze the personal e-mail correspondence in the academic environment from this perspective. The focus is made on the dynamics of interaction between the correspondents such as contact setting, orientation and co-functions; and the text of an e-letter is regarded as indices of the write’s state or affordances in terms of ecological linguistics. The establishment of consensual domain of interaction brings about a new stage of cognition emergence which may lead to distributed learning. The research can play an important part in the series of works dedicated to writing in the electronic environment.

Keywords: consensual domain of interactions, distributed writing and learning, e-mail correspondence, interaction, orientation, co-function

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Authors: Abhiyan Paudel, Maheshwaran M Pillai

Abstract:

This paper deals with the optimization and comparison of slender delta wing and blended wing body. The objective is to study the difference between the two wing types and analyze the various aerodynamic characteristics of both of these types.The blended-wing body is an aircraft configuration that has the potential to be more efficient than conventional large transport aircraft configurations with the same capability. The purported advantages of the BWB approach are efficient high-lift wings and a wide airfoil-shaped body. Similarly, symmetric separation vortices over slender delta wing may become asymmetric as the angle of attack is increased beyond a certain value, causing asymmetric forces even at symmetric flight conditions. The transition of the vortex pattern from being symmetric to asymmetric over symmetric bodies under symmetric flow conditions is a fascinating fluid dynamics problem and of major importance for the performance and control of high-maneuverability flight vehicles that favor the use of slender bodies. With the use of Star CCM, we analyze both the fluid properties. The CL, CD and CM were investigated in steady state CFD of BWB at Mach 0.3 and through wind tunnel experiments on 1/6th model of BWB at Mach 0.1. From CFD analysis pressure variation, Mach number contours and turbulence area was observed.

Keywords: Coefficient of Lift, Coefficient of Drag, CFD=Computational Fluid Dynamics, BWB=Blended Wing Body, slender delta wing

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Authors: Yaxin Tang, Mingao Hou, Qian He, Guangfu Luo

Abstract:

Bimetallic nanoparticles serve as a promising class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their actual structures under operating conditions and the optimal design principles remains largely elusive. In this study, we unveil a prevalent surface segregation phenomenon in nearly 100 platinum-group-element-based bimetallic nanoparticles through first principles-based molecular dynamics simulations. Our findings highlight that two components in a nanoparticle with relatively lower surface energy tend to segregate to the surface. Motivated by this discovery, we propose a deliberate exploitation of surface segregation in designing bimetallic nanoparticle catalysts, aiming for heightened stability and reduced consumption of precious metals. To validate this strategy, we further investigate 36 platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis. Through a systematic examination of catalytic sites on nanoparticles, we identify several systems as top candidates with Pt-enriched surfaces, remarkable thermal stability, and superior catalytic activity for propane dehydrogenation. The insights gained garnered from this study are anticipated to provide a valuable framework for the optimal design of other bimetallic nanoparticles.

Keywords: bimetallic nanoparticles, platinum-group element, catalysis, surface segregation, first-principles calculations

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Authors: Marzieh Ahmadi, Ruhullah Alikhan Gorgani

Abstract:

The usual methods of measuring regional inequalities can not reflect the internal changes of the country in terms of their displacement in different development groups, and the indicators of inequalities are not effective in demonstrating the dynamics of the distribution of inequality. For this purpose, this paper examines the dynamics of the urban inertial transport in the country during the period of 2006-2016 using the CIRD multidimensional index and stochastic kernel density method. it firstly selects 25 indicators in five dimensions including macroeconomic conditions, science and innovation, environmental sustainability, human capital and public facilities, and two-stage Principal Component Analysis methodology are developed to create a composite index of inequality. Then, in the second stage, using a nonparametric analytical approach to internal distribution dynamics and a stochastic kernel density method, the convergence hypothesis of the CIRD index of the Iranian provinces center is tested, and then, based on the ergodic density, long-run equilibrium is shown. Also, at this stage, for the purpose of adopting accurate regional policies, the distribution dynamics and process of convergence or divergence of the Iranian provinces for each of the five. According to the results of the first Stage, in 2006 & 2016, the highest level of development is related to Tehran and zahedan is at the lowest level of development. The results show that the central cities of the country are at the highest level of development due to the effects of Tehran's knowledge spillover and the country's lower cities are at the lowest level of development. The main reason for this may be the lack of access to markets in the border provinces. Based on the results of the second stage, which examines the dynamics of regional inequality transmission in the country during 2006-2016, the first year (2006) is not multifaceted and according to the kernel density graph, the CIRD index of about 70% of the cities. The value is between -1.1 and -0.1. The rest of the sequence on the right is distributed at a level higher than -0.1. In the kernel distribution, a convergence process is observed and the graph points to a single peak. Tends to be a small peak at about 3 but the main peak at about-0.6. According to the chart in the final year (2016), the multidimensional pattern remains and there is no mobility in the lower level groups, but at the higher level, the CIRD index accounts for about 45% of the provinces at about -0.4 Take it. That this year clearly faces the twin density pattern, which indicates that the cities tend to be closely related to each other in terms of development, so that the cities are low in terms of development. Also, according to the distribution dynamics results, the provinces of Iran follow the single-density density pattern in 2006 and the double-peak density pattern in 2016 at low and moderate inequality index levels and also in the development index. The country diverges during the years 2006 to 2016.

Keywords: Urban Disparity, CIRD Index, Convergence, Distribution Dynamics, Random Kernel Density

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Authors: Giorgio Visentin, Inna S. Kalinina, Alexei A. Buchachenko

Abstract:

In the ambit of intermolecular interactions, a combination rule is defined as a relation linking a potential parameter for the interaction of two unlike species with the same parameters for interaction pairs of like species. Some of their most exemplificative applications cover the construction of molecular dynamics force fields and dispersion-corrected density functionals. Here, an extended combination rule is proposed, relating the dipole-dipole dispersion coefficients for the interaction of like target species to the same coefficients for the interaction of the target and a set of partner species. The rule can be devised in two different ways, either by uniform discretization of the Casimir-Polder integral on a Gauss-Legendre quadrature or by relating the dynamic polarizabilities of the target and the partner species. Both methods return the same system of linear equations, which requires the knowledge of the dispersion coefficients for interaction between the partner species to be solved. The test examples show a high accuracy for dispersion coefficients (better than 1% in the pristine test for the interaction of Yb atom with rare gases and alkaline-earth metal atoms). In contrast, the rule does not ensure correct monotonic behavior of the dynamic polarizability of the target species. Acknowledgment: The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: combination rule, dipole-dipole dispersion coefficient, Casimir-Polder integral, Gauss-Legendre quadrature

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