Search results for: orbital tuning

Authors: Richu J. Babu, Sony Mathew, Sharon Rony Jacob, Soney C. George, Jibin C. Jacob

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Human hair is a non-biodegradable waste available in plenty throughout the world but is rarely explored for applications in engineering fields. Tensile strength of human hair ranges from 170 to 220 MPa. This property of human hair can be made use in the field of making bio-composites[1]. The composite is prepared by commixing the human hair and natural rubber in a two roll mill along with additives followed by vulcanization. Here the concentration of the human hair is varied by fine-tuning the fiber length as 20 mm and sundry tests like tensile, abrasion, tear and hardness were conducted. While incrementing the fiber length up to a certain range the mechanical properties shows superior amendments.

Keywords: human hair, natural rubber, composite, vulcanization, fiber loading

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Authors: Yoonsuh Jung, Steven N. MacEachern

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Check loss function is used to define quantile regression. In the prospect of cross validation, it is also employed as a validation function when underlying truth is unknown. However, our empirical study indicates that the validation with check loss often leads to choosing an over estimated fits. In this work, we suggest a modified or L2-adjusted check loss which rounds the sharp corner in the middle of check loss. It has a large effect of guarding against over fitted model in some extent. Through various simulation settings of linear and non-linear regressions, the improvement of check loss by L2 adjustment is empirically examined. This adjustment is devised to shrink to zero as sample size grows.

Keywords: cross-validation, model selection, quantile regression, tuning parameter selection

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Authors: Natalia Alzate-Carvajal, Diego A. Acevedo-Guzman, Victor Meza-Laguna, Mario H. Farias, Luis A. Perez-Rey, Edgar Abarca-Morales, Victor A. Garcia-Ramirez, Vladimir A. Basiuk, Elena V. Basiuk

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Direct covalent functionalization of prefabricated free-standing graphene oxide paper (GOP) is considered as the only approach suitable for systematic tuning of thermal, mechanical and electronic characteristics of this important class of carbon nanomaterials. At the same time, the traditional liquid-phase functionalization protocols can compromise physical integrity of the paper-like material up to its total disintegration. To avoid such undesirable effects, we explored the possibility of employing an alternative, solvent-free strategy for facile and nondestructive functionalization of GOP with two representative aliphatic amines, 1-octadecylamine (ODA) and 1,12-diaminododecane (DAD), as well as with two aromatic amines, 1-aminopyrene (AP) and 1,5-diaminonaphthalene (DAN). The functionalization was performed under moderate heating at 150-180 °C in vacuum. Under such conditions, it proceeds through both amidation and epoxy ring opening reactions. Comparative characterization of pristine and amine-functionalized GOP mats was carried out by using Fourier-transform infrared, Raman, and X-ray photoelectron spectroscopy (XPS), thermogravimetric (TGA) and differential thermal analysis, scanning electron and atomic force microscopy (SEM and AFM, respectively). Besides that, we compared the stability in water, wettability, electrical conductivity and elastic (Young's) modulus of GOP mats before and after amine functionalization. The highest content of organic species was obtained in the case of GOP-ODA, followed by GOP-DAD, GOP-AP and GOP-DAN samples. The covalent functionalization increased mechanical and thermal stability of GOP, as well as its electrical conductivity. The magnitude of each effect depends on the particular chemical structure of amine employed, which allows for tuning a given GOP property. Morphological characterization by using SEM showed that, compared to pristine graphene oxide paper, amine-modified GOP mats become relatively ordered layered assemblies, in which individual GO sheets are organized in a near-parallel pattern. Financial support from the National Autonomous University of Mexico (grants DGAPA-IN101118 and IN200516) and from the National Council of Science and Technology of Mexico (CONACYT, grant 250655) is greatly appreciated. The authors also thank David A. Domínguez (CNyN of UNAM) for XPS measurements and Dr. Edgar Alvarez-Zauco (Faculty of Science of UNAM) for the opportunity to use TGA equipment.

Keywords: amines, covalent functionalization, gas-phase, graphene oxide paper

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Authors: Taha Ahmed Özbey, Sedat Nazlıbilek, Alparslan Çağrı Yapıcı

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Combline cavity filters have gained significant attention in recent years due to their exceptional narrowband characteristics, high unloaded Q, remarkable out-of-band rejection, and versatile post-manufacturing tuning capabilities. These filters play a vital role in various wireless communication systems, radar applications, and other advanced technologies where stringent frequency selectivity and superior performance are required. This paper represents combined cavity filter design and implementation by coupling matrix synthesis. Limited filter length, 50 dB out-of-band rejection, and agile design were aimed. To do so, CAD tools and intuitive methods were used.

Keywords: cavity, band pass filter, cavity combline filter, coupling matrix synthesis

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Authors: Birs Isabela, Muresan Cristina, Folea Silviu, Prodan Ovidiu

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The wing is one of the most important parts of an airplane because it ensures stability, sustenance and maneuverability of the airplane. Because of its shape, the airplane wing can be simplified to a smart beam. Active vibration suppression is realized using piezoelectric actuators that are mounted on the surface of the beam. This work presents a tuning procedure of fractional order controllers based on a graphical approach of the frequency domain representation. The efficacy of the method is proven by practically testing the controller on a laboratory scale experimental stand.

Keywords: fractional order control, piezoelectric actuators, smart beam, vibration suppression

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Authors: Amin Asgarian, Ghyslaine McClure

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Proper seismic evaluation of Non-Structural Components (NSCs) mandates an accurate estimation of floor seismic demands (i.e. acceleration and displacement demands). Most of the current international codes incorporate empirical equations to calculate equivalent static seismic force for which NSCs and their anchorage system must be designed. These equations, in general, are functions of component mass and peak seismic acceleration to which NSCs are subjected to during the earthquake. However, recent studies have shown that these recommendations are suffered from several shortcomings such as neglecting the higher mode effect, tuning effect, NSCs damping effect, etc. which cause underestimation of the component seismic acceleration demand. This work is aimed to circumvent the aforementioned shortcomings of code provisions as well as improving them by proposing a simplified, practical, and yet accurate approach to generate acceleration Floor Design Spectra (FDS) directly from corresponding Uniform Hazard Spectra (UHS) (i.e. design spectra for structural components). A database of 27 Reinforced Concrete (RC) buildings in which Ambient Vibration Measurements (AVM) have been conducted. The database comprises 12 low-rise, 10 medium-rise, and 5 high-rise buildings all located in Montréal, Canada and designated as post-disaster buildings or emergency shelters. The buildings are subjected to a set of 20 compatible seismic records and Floor Response Spectra (FRS) in terms of pseudo acceleration are derived using the proposed approach for every floor of the building in both horizontal directions considering 4 different damping ratios of NSCs (i.e. 2, 5, 10, and 20% viscous damping). Several effective parameters on NSCs response are evaluated statistically. These parameters comprise NSCs damping ratios, tuning of NSCs natural period with one of the natural periods of supporting structure, higher modes of supporting structures, and location of NSCs. The entire spectral region is divided into three distinct segments namely short-period, fundamental period, and long period region. The derived roof floor response spectra for NSCs with 5% damping are compared with the 5% damping UHS and procedure are proposed to generate roof FDS for NSCs with 5% damping directly from 5% damped UHS in each spectral region. The generated FDS is a powerful, practical, and accurate tool for seismic design and assessment of acceleration-sensitive NSCs particularly in existing post-critical buildings which have to remain functional even after the earthquake and cannot tolerate any damage to NSCs.

Keywords: earthquake engineering, operational and functional components (OFCs), operational modal analysis (OMA), seismic assessment and design

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Authors: Sadhvi Gupta, Charulatha S.

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Since the dawn of the early 1950s humans have launched numerous vehicles in space. Be it from rockets to rovers humans have done tremendous growth in the technology sector. While there is mostly upside for it for humans the only major downside which cannot be ignored now is the amount of junk produced in space due to it i.e. space debris. All this space junk amounts from objects we launch from earth which so remains in orbit until it re-enters the atmosphere. Space debris can be of various sizes mainly the big ones are of the dead satellites floating in space and small ones can consist of various things like paint flecks, screwdrivers, bolts etc. Tracking of small space debris whose size is less than 10 cm is impossible and can have vast implications. As the amount of space debris increases in space the chances of it hitting a functional satellite also increases. And it is extremely costly to repair or recover the satellite once hit by a revolving space debris. So the proposed solution is, Actively removing space debris while keeping space sustainability in mind. For this solution a total of 8 modules will be launched in LEO and in GEO and these models will be placed in their desired orbits through Hohmann transfer and for that calculating ΔV values is crucial. After which the modules will be placed in their designated positions in STK software and thorough analysis is conducted.

Keywords: space debris, Hohmann transfer, STK, delta-V

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Authors: Jade Martínez-Llinàs, Pere Colet

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By exploring the possible dynamical regimes in a prototypical model for mutually delay-coupled OEOs, here it is shown that two mutually coupled non-identical OEOs, besides in- and out-of-phase square-waves, can generate stable square-wave pulses synchronized at a quarter of the period (T/4) in a broad parameter region. The key point to obtain T/4 solutions is that the two OEO operate with mixed feedback, namely with negative feedback in one and positive in the other. Furthermore, the coexistence of multiple solutions provides a large degree of flexibility for tuning the frequency in the GHz range without changing any parameter. As a result the two coupled OEOs system is good candidate to be implemented for information encoding as a high-capacity memory device.

Keywords: nonlinear optics, optoelectronic oscillators, square waves, synchronization

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Authors: Jinsiang Shaw, Jeng-Jie Huang

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Active vibration control is good for low frequency excitation, with advantages of light weight and adaptability. This paper employs a macro-fiber composite (MFC) actuator for vibration suppression in a cantilevered beam due to its higher output force to reject the disturbance. A notch filter with an adaptive tuning algorithm, the leaky filtered-X least mean square algorithm (leaky FXLMS algorithm), is developed and applied to the system. Experimental results show that the controller and MFC actuator was very effective in attenuating the structural vibration. Furthermore, this notch filter controller was compared with the traditional skyhook controller. It was found that its performance was better, with over 88% vibration suppression near the first resonant frequency of the structure.

Keywords: macro-fiber composite, notch filter, skyhook controller, vibration suppression

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Authors: B. Bouadjemi, S. Bentata, T. Lantri, A. Abbad, W. Benstaali, A. Zitouni, S. Cherid

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We investigate the electronic structure, magnetic and optical properties of the orthorhombic NdMnO3 through density-functional-theory (DFT) calculations using both generalized gradient approximation GGA and GGA+U approaches, the exchange and correlation effects are taken into account by an orbital independent modified Becke Johnson (MBJ). The predicted band gaps using the MBJ exchange approximation show a significant improvement over previous theoretical work with the common GGA and GGA+U very closer to the experimental results. Band gap dependent optical parameters like dielectric constant, index of refraction, absorption coefficient, reflectivity and conductivity are calculated and analyzed. We find that when using MBJ we have obtained better results for band gap of NdMnO3 than in the case of GGA and GGA+U. The values of band gap founded in this work by MBJ are in a very good agreement with corresponding experimental values compared to other calculations. This comprehensive theoretical study of the optoelectronic properties predicts that this material can be effectively used in optical devices.

Keywords: DFT, optical properties, absorption coefficient, strong correlation, MBJ, orthorhombic NdMnO3, optoelectronic

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Authors: H. Paredes Gutiérrez, S. T. Pérez-Merchancano

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Motivated by recent experimental and theoretical developments, we investigate the influence of embedded quantum dot (EQD) of different geometries (lens, ring and pyramidal) in a double barrier heterostructure (DBH). We work with a general theory of quantum transport that accounts the tight-binding model for the spin dependent resonant tunneling in a semiconductor nanostructure, and Rashba spin orbital to study the spin orbit coupling. In this context, we use the second quantization theory for Rashba effect and the standard Green functions method. We calculate the current density as a function of the voltage without and in the presence of quantum dots. In the second case, we considered the size and shape of the quantum dot, and in the two cases, we worked considering the spin polarization affected by external electric fields. We found that the EQD generates significant changes in current when we consider different morphologies of EQD, as those described above. The first thing shown is that the current decreases significantly, such as the geometry of EQD is changed, prevailing the geometrical confinement. Likewise, we see that the current density decreases when the voltage is increased, showing that the quantum system studied here is more efficient when the morphology of the quantum dot changes.

Keywords: quantum semiconductors, nanostructures, quantum dots, spin polarization

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Authors: Espen Oland

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This paper presents a solution to the problem of autonomous rendezvous for spacecraft equipped with one main thruster for translational control and three reaction wheels for rotational control. With fewer actuators than degrees of freedom, this constitutes an underactuated control problem, requiring a coupling between the translational and rotational dynamics to facilitate control. This paper shows how to obtain this coupling, and applies the results to autonomous rendezvous between a follower spacecraft and a leader spacecraft. Additionally, since the thrust is constrained between zero and an upper bound, no negative forces can be generated to slow down the speed of the spacecraft. A combined speed and attitude control logic is therefore created that can be divided into three main phases: 1) The orbital velocity vector is pointed towards the desired position and the thrust is used to obtain the desired speed, 2) during the coasting phase, the attitude is changed to facilitate deceleration using the main thruster, 3) the speed is decreased as the spacecraft reaches its desired position. The results are validated through simulations, showing the capabilities of the proposed approach.

Keywords: attitude control, spacecraft rendezvous, translational control, underactuated rigid body

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Authors: Azadeh Farzaneh, Mohammad Reza Abdi, A. Quaranta, Matteo Dalla Palma, Seyedshahram Mortazavi

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We report on the synthesis of cesium-iodide nanoparticles using sol-gel technique. The structural properties of CsI nanoparticles were characterized by X-ray diffraction and Scanning Electron Microscope (SEM) Also, optical properties were followed by optical absorption and UV–vis fluorescence. Intense photoluminescence is also observed, with some spectral tuning possible with ripening time getting a range of emission photon wavelength approximately from 366 to 350 nm. The size effect on CsI luminescence leads to an increase in scintillation light yield, a redshift of the emission bands of the on_center and off_center self_trapped excitons (STEs) and an increase in the contribution of the off_center STEs to the net intrinsic emission yield. The energy transfer from the matrix to CsI nanoparticles is a key characteristic for scintillation detectors. So the scintillation spectra to alpha particles of sample were monitored.

Keywords: nanoparticles, luminescence, sol gel, scintillator

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Authors: Maged Assem Soliman Mossallam

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Microsatellites' low available power limits the usage of active thermal control techniques in these categories of satellites. Passive thermal control techniques are preferred due to their high reliability and power saving which increase the satellite's survivability in orbit. Steady-state and transient simulations are applied to the microsatellite design in order to define severe conditions in orbit. Satellite thermal orbital three-dimensional simulation is performed using thermal orbit propagator coupled with Comsol Multiphysics finite element solver. Sensitivity study shows the dependence of the satellite temperatures on the internal heat dissipation and the thermooptical properties of anodization coatings. The critical case is defined as low power orbiting mode at the eclipse zone. Using black anodized aluminum drops the internal temperatures to severe values which exceed the permissible cold limits. Replacement with anodized titanium returns the internal subsystems' temperatures back to adequate temperature fluctuations limits.

Keywords: passive thermal control, thermooptical, anodized titanium, emissivity, absorbtiviy

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Authors: Prajwal Prakash Vasisht, Sharath Rajamurthy, Nishanth Dara

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In a supervised machine learning approach, metrics such as precision, accuracy, and coverage can be calculated using ground truth labels to help in model tuning, evaluation, and selection. In an unsupervised setting, however, where the data has no ground truth, there are few interpretable metrics that can guide us to do the same. Our approach creates a framework to adapt the Intersection over Union metric, referred to as Adapted IoU, usually used to evaluate supervised learning models, into the unsupervised domain, which solves the problem by factoring in subject matter expertise and intuition about the ideal output from the model. This metric essentially provides a scale that allows us to compare the performance across numerous unsupervised models or tune hyper-parameters and compare different versions of the same model.

Keywords: general metric, unsupervised learning, classification, intersection over union

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Authors: W. S. Li, S. T. Yang, H. C. Cheng

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The power conversion efficiency (PCE) of the perovskite solar cells has been achieved by inserting vertically-aligned ZnO nanowires (NWs) between the cathode and the active layer and shows better solar cells performance. Perovskite solar cells have drawn significant attention due to the superb efficiency and low-cost fabrication process. In this experiment, ZnO nanowires are used as the electron transport layer (ETL) due to its low temperature process. The main idea of this thesis is utilizing the 3D structures of the hydrothermally-grown ZnO nanowires to increase the junction area to improve the photovoltaic performance of the perovskite solar cells. The infiltration and the surface coverage of the perovskite precursor solution changed as tuning the length of the ZnO nanowires. It is revealed that the devices with ZnO nanowires of 150 nm demonstrated the best PCE of 8.46 % under the AM 1.5G illumination (100 mW/cm2).

Keywords: hydrothermally-grown ZnO nanowires, perovskite solar cells, low temperature process, pinholes

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Authors: Tatsuya Kato, Masanobu Nagata, Hidetoshi Nakashima, Kazunori Matsuo

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Localization of mobile robots are important tasks for developing autonomous mobile robots. This paper proposes a method to estimate positions of a mobile robot using an omnidirectional camera on the robot. Landmarks for points of references are set up on a field where the robot works. The omnidirectional camera which can obtain 360 [deg] around images takes photographs of these landmarks. The positions of the robots are estimated from directions of these landmarks that are extracted from the images by image processing. This method can obtain the robot positions without accumulative position errors. Accuracy of the estimated robot positions by the proposed method are evaluated through some experiments. The results show that it can obtain the positions with small standard deviations. Therefore the method has possibilities of more accurate localization by tuning of appropriate offset parameters.

Keywords: mobile robots, localization, omnidirectional camera, estimating positions

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Authors: M. Caramihai, Irina Severin

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This paper deals with the design of an intelligent control structure for a bioprocess of Hansenula polymorpha yeast cultivation. The objective of the process control is to produce biomass in a desired physiological state. The work demonstrates that the designed Hybrid Control Techniques (HCT) are able to recognize specific evolution bioprocess trajectories using neural networks trained specifically for this purpose, in order to estimate the model parameters and to adjust the overall bioprocess evolution through an expert system and a fuzzy structure. The design of the control algorithm as well as its tuning through realistic simulations is presented. Taking into consideration the synergism of different paradigms like fuzzy logic, neural network, and symbolic artificial intelligence (AI), in this paper we present a real and fulfilled intelligent control architecture with application in bioprocess control.

Keywords: bioprocess, intelligent control, neural nets, fuzzy structure, hybrid techniques

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Authors: Ladan Maijama’a, Jibril D. Jiya, Ejike C. Anene

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This paper presents Differential Evolution Algorithm (DEA) based Variable Structure Position Control (VSPC) of Laboratory DC servomotor (LDCSM). DEA is employed for the optimal tuning of Variable Structure Control (VSC) parameters for position control of a DC servomotor. The VSC combines the techniques of Sliding Mode Control (SMC) that gives the advantages of small overshoot, improved step response characteristics, faster dynamic response and adaptability to plant parameter variations, suppressed influences of disturbances and uncertainties in system behavior. The results of the simulation responses of the VSC parameters adjustment by DEA were performed in Matlab Version 2010a platform and yield better dynamic performance compared with the untuned VSC designed.

Keywords: differential evolution algorithm, laboratory DC servomotor, sliding mode control, variable structure control

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Authors: Talha A. Taj, Talha A. Khan, M. Imran Khalid

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Optimization techniques attract researchers to formulate a problem and determine its optimum solution. This paper presents an Enhanced Harmony Search (ENHS) algorithm for solving optimization problems. The proposed algorithm increases the convergence and is more efficient than the standard Harmony Search (HS) algorithm. The paper discusses the novel techniques in detail and also provides the strategy for tuning the decisive parameters that affects the efficiency of the ENHS algorithm. The algorithm is tested on various benchmark functions, a real world optimization problem and a constrained objective function. Also, the results of ENHS are compared to standard HS, and various other optimization algorithms. The ENHS algorithms prove to be significantly better and more efficient than other algorithms. The simulation and testing of the algorithms is performed in MATLAB.

Keywords: optimization, harmony search algorithm, MATLAB, electronic

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Authors: Y. Yang, Dian Ming Xing, Qiu Hua Du

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Based on the Motorized Momentum Exchange Tether (MMET), with the principle of momentum exchange, the three dimension flexible dynamics of continuous cislunar payloads transferring system (CCPTS) is built by Lagrange method and its numerical solution is solved by Mathematica software. In the derivation precession of potential energy, this paper uses the Tylor expansion method to simplify the Lagrange equation. Furthermore, the tension coming from the centripetal load is considered in the elastic potential energy. The comparison simulation results between the 3D rigid model and 3D flexible model of CCPTS shows that the tether flexibility has important influence on CCPTS’s orbital parameters (such as radius of CCPTS’s COM and the true anomaly) and the tether’s rotational movement, the relative deviation of radius and the true anomaly between the two dynamic models is about 0.00678% and 0.00259%, the relative deviation of the angle of tether-span and local gravity gradient is about 3.55%. Additionally, the external torque has an apparent influence on the tether’s axial vibration.

Keywords: cislunar transfer, dynamics, momentum exchange, tether

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Authors: Gamal F.Attia

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The baselines are the distances and lengths of the chords between projections of the positions of the laser stations on the reference ellipsoid. For the satellite geodesy, it is very important to determine the optimal length of orbital arc along which laser measurements are to be carried out. It is clear that for the dynamical methods long arcs (one month or more) are to be used. According to which more errors of modeling of different physical forces such as earth's gravitational field, air drag, solar radiation pressure, and others that may influence the accuracy of the estimation of the satellites position, at the same time the measured errors con be almost completely excluded and high stability in determination of relative coordinate system can be achieved. It is possible to diminish the influence of the errors of modeling by using short-arcs of the satellite orbit (several revolutions or days), but the station's coordinates estimated by different arcs con differ from each other by a larger quantity than statistical zero. Under the semidynamical ‘short arc’ method one or several passes of the satellite in one of simultaneous visibility from both ends of the chord is known and the estimated parameter in this case is the length of the chord. The comparison of the same baselines calculated with long and short arcs methods shows a good agreement and even speaks in favor of the last one. In this paper the Short Arc technique has been explained and 3 baselines have been determined using the ‘short arc’ method.

Keywords: baselines, short arc, dynamical, gravitational field

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Authors: Shyh Ming Chern

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Cubic equations of state (EoS), popular due to their simple mathematical form, ease of use, semi-theoretical nature and, reasonable accuracy are normally fitted to vapor-liquid equilibrium P-v-T data. As a result, They often show poor accuracy in the region near and above the critical point. In this study, the performance of the renowned Peng-Robinson (PR) and Patel-Teja (PT) EoS’s around the critical area has been examined against the P-v-T data of water. Both of them display large deviations at critical point. For instance, PR-EoS exhibits discrepancies as high as 47% for the specific volume, 28% for the enthalpy departure and 43% for the entropy departure at critical point. It is shown that incorporating P-v-T data of the supercritical region into the retuning of a cubic EoS can improve its performance above the critical point dramatically. Adopting a retuned acentric factor of 0.5491 instead of its genuine value of 0.344 for water in PR-EoS and a new F of 0.8854 instead of its original value of 0.6898 for water in PT-EoS reduces the discrepancies to about one third or less.

Keywords: equation of state, EoS, supercritical water, SCW

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Authors: Sweta Das

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This case report is a 15-year-old male who presented with painless unilateral vision loss from left optic nerve compression due to juvenile nasopharyngeal angiofibroma. JNA is a rare, benign neoplasm that causes intracranial and intraorbital bone destruction and extends aggressively into surrounding soft tissues. It accounts for <1% of all head and neck tumors, is predominantly found in pediatric males and tends to affect indigenous population disproportionately. The most common presenting symptom for JNA is epistaxis and nasal obstruction. However, it can invade orbit, chiasm and pituitary gland, causing loss of vision and field. Visual acuity and function near normalized following surgical excision. Optometry plays an important role in the diagnosis and co-management of JNA with optic nerve compression by closely monitoring afferent optic nerve function and structure, and extraocular motility. Visual function and acuity in patients with short-term compressive neuropathy may drastically improve following surgical resection as this case demonstrates.

Keywords: orbital mass, painless monocular vision loss, compressive optic neuropathy, pediatric tumor

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Douglas Yeboah, Monishka Narayan, Jai Singh

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One of the key parameters in determining the power conversion efficiency (PCE) of organic solar cells (OSCs) is the open-circuit voltage, however, it is still not well understood. In order to examine the performance of OSCs, it is necessary to understand the losses associated with the open-circuit voltage and how best it can be improved. Here, an analytical expression for the open-circuit voltage of bulk heterojunction (BHJ) OSCs is derived from the charge carrier densities without considering the drift-diffusion current. The open-circuit voltage thus obtained is dependent on the donor-acceptor band gap, the energy difference between the highest occupied molecular orbital (HOMO) and the hole quasi-Fermi level of the donor material, temperature, the carrier density (electrons), the generation rate of free charge carriers and the bimolecular recombination coefficient. It is found that open-circuit voltage increases when the carrier density increases and when the temperature decreases. The calculated results are discussed in view of experimental results and agree with them reasonably well. Overall, this work proposes an alternative pathway for improving the open-circuit voltage in BHJ OSCs.

Keywords: charge carrier density, open-circuit voltage, organic solar cells, temperature

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Authors: Jyothirmayee Pola

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Ideally, a test-driven development (TDD) or agile or any other process should be able to define and implement performance, scalability, and reliability (PSR) of the product with a higher quality of service (QOS) and should have the ability to fix any PSR issues with lesser cost before it hits the production. Most PSR test strategies for new product introduction (NPI) include assumptions about production load requirements but never accurate. NPE (New product Enhancement) include assumptions for new features that are being developed whilst workload distribution for older features can be derived by analyzing production transactions. This paper talks about how to shift left PSR towards design phase of release management process to get better QOS w.r.t PSR for any product under development. It also explains the ROI for future customer onboarding both for Service Oriented Architectures (SOA) and Microservices architectures and how to define PSR requirements.

Keywords: component PSR, performance engineering, performance tuning, reliability, return on investment, scalability, system PSR

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: J. C. Moctezuma, V. Breña-Medina, Jose Luis Nunez-Yanez, Joseph P. McGeehan

Abstract:

In this work we make a bifurcation analysis for a single compartment representation of Traub model, one of the most important conductance-based models. The analysis focus in two principal parameters: current and leakage conductance. Study of stable and unstable solutions are explored; also Hop-bifurcation and frequency interpretation when current varies is examined. This study allows having control of neuron dynamics and neuron response when these parameters change. Analysis like this is particularly important for several applications such as: tuning parameters in learning process, neuron excitability tests, measure bursting properties of the neuron, etc. Finally, a hardware implementation results were developed to corroborate these results.

Keywords: Traub model, Pinsky-Rinzel model, Hopf bifurcation, single-compartment models, bifurcation analysis, neuron modeling

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Authors: Kwangmin Joo

Abstract:

Automatic detection of lumbar vertebrae and classification method is proposed for evaluating the degree of disc narrowing. Prior to classification, deep learning based segmentation is applied to detect individual lumbar vertebra. M-net is applied to segment five lumbar vertebrae and fine-tuning segmentation is employed to improve the accuracy of segmentation. Using the features extracted from previous step, clustering technique, k-means clustering, is applied to estimate the degree of disc space narrowing under four grade scoring system. As preliminary study, techniques proposed in this research could help building an automatic scoring system to diagnose the severity of disc narrowing from X-ray images.

Keywords: Disc space narrowing, Degenerative disc disorders, Deep learning based segmentation, Clustering technique

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