Search results for: molecular motion

Authors: Martin Goubej, Tomas Popule, Alois Krejci

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This paper deals with experimental identification of mechanical systems with nonlinear friction characteristics. Dynamic LuGre friction model is adopted and a systematic approach to parameter identification of both linear and nonlinear subsystems is given. The identification procedure consists of three subsequent experiments which deal with the individual parts of plant dynamics. The proposed method is experimentally verified on an industrial-grade robotic manipulator. Model fidelity is compared with the results achieved with a static friction model.

Keywords: mechanical friction, LuGre model, friction identification, motion control

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Authors: Chen Bo, Wen Zengping

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Based on the results of previous studies, we focus on the research of real ground motion selection and scaling method for structural performance-based seismic evaluation using nonlinear dynamic analysis. The input of earthquake ground motion should be determined appropriately to make them compatible with the site-specific hazard level considered. Thus, an optimized selection and scaling method are established including the use of not only Monte Carlo simulation method to create the stochastic simulation spectrum considering the multivariate lognormal distribution of target spectrum, but also a spectral shape parameter. Its applications in structural fragility analysis are demonstrated through case studies. Compared to the previous scheme with no consideration of the uncertainty of target spectrum, the method shown here can make sure that the selected records are in good agreement with the median value, standard deviation and spectral correction of the target spectrum, and greatly reveal the uncertainty feature of site-specific hazard level. Meanwhile, it can help improve computational efficiency and matching accuracy. Given the important infection of target spectrum’s uncertainty on structural seismic fragility analysis, this work can provide the reasonable and reliable basis for structural seismic evaluation under scenario earthquake environment.

Keywords: ground motion selection, scaling method, seismic fragility analysis, spectral shape

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Authors: Ariel Barel, Rotem Manor, Alfred M. Bruckstein

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We present a probabilistic gathering algorithm for agents that can only detect the presence of other agents in front of or behind them. The agents act in the plane and are identical and indistinguishable, oblivious, and lack any means of direct communication. They do not have a common frame of reference in the plane and choose their orientation (direction of possible motion) at random. The analysis of the gathering process assumes that the agents act synchronously in selecting random orientations that remain fixed during each unit time-interval. Two algorithms are discussed. The first one assumes discrete jumps based on the sensing results given the randomly selected motion direction, and in this case, extensive experimental results exhibit probabilistic clustering into a circular region with radius equal to the step-size in time proportional to the number of agents. The second algorithm assumes agents with continuous sensing and motion, and in this case, we can prove gathering into a very small circular region in finite expected time.

Keywords: control, decentralized, gathering, multi-agent, simple sensors

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Authors: Abdulmannan Fadel

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Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Manuela Villani, Anila Xhahysa, Christopher Brooks, Marco Pagani

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The geological structure of Western Balkans is strongly affected by the collision between Adria microplate and the southwestern Euroasia margin, resulting in a considerably active seismic region. The Harmonization of Seismic Hazard Maps in the Western Balkan Countries Project (BSHAP) (2007-2011, 2012-2015) by NATO supported the preparation of new seismic hazard maps of the Western Balkan, but when inspecting the seismic hazard models produced later by these countries on a national scale, significant differences in design PGA values are observed in the border, for instance, North Albania-Montenegro, South Albania- Greece, etc. Considering the fact that the catalogues were unified and seismic sources were defined within BSHAP framework, obviously, the differences arise from the Ground Motion Prediction Equations selection, which are generally the component with highest impact on the seismic hazard assessment. At the time of the project, a modest database was present, namely 672 three-component records, whereas nowadays, this strong motion database has increased considerably up to 20,939 records with Mw ranging in the interval 3.7-7 and epicentral distance distribution from 0.47km to 490km. Statistical analysis of the strong motion database showed the lack of recordings in the moderate-to-large magnitude and short distance ranges; therefore, there is need to re-evaluate the Ground Motion Prediction Equation in light of the recently updated database and the new generations of GMMs. In some cases, it was observed that some events were more extensively documented in one database than the other, like the 1979 Montenegro earthquake, with a considerably larger number of records in the BSHAP Analogue SM database when compared to ESM23. Therefore, the strong motion flat-file provided from the Harmonization of Seismic Hazard Maps in the Western Balkan Countries Project was merged with the ESM23 database for the polygon studied in this project. After performing the preliminary residual analysis, the candidate GMPE-s were identified. This process was done using the GMPE performance metrics available within the SMT in the OpenQuake Platform. The Likelihood Model and Euclidean Distance Based Ranking (EDR) were used. Finally, for this study, a GMPE logic tree was selected and following the selection of candidate GMPEs, model weights were assigned using the average sample log-likelihood approach of Scherbaum.

Keywords: residual analysis, GMPE, western balkan, strong motion, openquake

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Authors: Svilen Dimitrov, Manthan Pancholi, Norbert Schmitz, Didier Stricker

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This paper presents the end-to-end development of a wearable motion sensing harness consisting of computational unit and four inertial measurement units to control three smartphone therapeutic games for children. The inertial data is processed in real time to obtain lower body motion information like knee raises, feet taps and squads. By providing a Wi-Fi connection interface the sensor harness acts wireless remote control for smartphone applications. By performing various lower body movements the users provoke corresponding game state changes. In contrary to the current similar offers, like Nintendo Wii Remote, Xbox Kinect and Playstation Move, this product, consisting of the sensor harness and the applications on top of it, are fully wearable, which means they do not rely on the user to be bound to concrete soft- or hardwareequipped space.

Keywords: wearable harness, inertial measurement units, smartphone therapeutic games, motion tracking, lower-body activity monitoring

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Authors: M. Blokh

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Method of combined teaching laws of classical mechanics and hydrostatics in non-inertial reference frames for undergraduate students is proposed. Pressure distribution in a liquid (or gas) moving with acceleration is considered. Combined effect of hydrostatic force and force of inertia on a body immersed in a liquid can lead to paradoxical results, in a motion of pendulum in particular. The body motion under Stokes force influence and forces in rotating reference frames are investigated as well. Problems and difficulties in student perceptions are analyzed.

Keywords: hydrodynamics, mechanics, non-inertial reference frames, teaching

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Authors: Sibusiso Mnyanda

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Storytelling through motion pictures is a valuable economy. South Africa was one of the first countries in the world to see and hear sound motion pictures With Lingards Waxworks in Durban first showing them in August 1895. This article celebrates and takes a microscopic look into the developments of this industry and its economy, highlighting these fundamentals: Skill levels and talent sets that were displayed in this emergence, the quality of the products that were produced by filmmakers and actors, the level of Administration and quality assurance of production houses and the general infrastructure and resources available to the industry at the time.

Keywords: film, Africa, production economy, history

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Authors: J. Branstett, V. Gagneux, A. Leleu, B. Levadoux, J. Pascale

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This paper presents the interface CONDUCTHOME which controls home automation systems with a Leap Motion using ‘invariant gesture protocols’. The function of this interface is to simplify the interaction of the user with its environment. A hardware part allows the Leap Motion to be carried around the house. A software part interacts with the home automation box and displays the useful information for the user. An objective of this work is the development a natural/invariant/simple gesture control interface to help elder people/people with disabilities.

Keywords: automation, ergonomics, gesture recognition, interoperability

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Authors: Koichi Kurita

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In this study, an effective non-contact technique for the detection of human physical activity is proposed. The technique is based on detecting the electrostatic induction current generated by the walking motion under non-contact and non-attached conditions. A theoretical model for the electrostatic induction current generated because of a change in the electric potential of the human body is proposed. By comparing the obtained electrostatic induction current with the theoretical model, it becomes obvious that this model effectively explains the behavior of the waveform of the electrostatic induction current. The normal walking motions are recorded using a portable sensor measurement located in a passageway　of office building. The obtained results show that detailed information regarding physical activity such as a walking cycle can be estimated using our proposed technique. This suggests that the proposed technique which is based on the detection of the walking signal, can be successfully applied to the detection of human walking motion in a secured building.

Keywords: human walking motion, access control, electrostatic induction, alarm monitoring

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Authors: Konstantinos G. Kostinakis, Manthos K. Papadopoulos, Asimina M. Athanatopoulou

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An important area of research in seismic risk analysis is the evaluation of expected seismic damage of structures under a specific earthquake ground motion. Several conventional intensity measures of ground motion have been used to estimate their damage potential to structures. Yet, none of them was proved to be able to predict adequately the seismic damage of any structural system. Therefore, alternative advanced intensity measures which take into account not only ground motion characteristics but also structural information have been proposed. The adequacy of a number of advanced earthquake intensity measures in prediction of structural damage of 3D R/C buildings under seismic excitation which attacks the building with arbitrary incident angle is investigated in the present paper. To achieve this purpose, a symmetric in plan and an asymmetric 5-story R/C building are studied. The two buildings are subjected to 20 bidirectional earthquake ground motions. The two horizontal accelerograms of each ground motion are applied along horizontal orthogonal axes forming 72 different angles with the structural axes. The response is computed by non-linear time history analysis. The structural damage is expressed in terms of the maximum interstory drift as well as the overall structural damage index. The values of the aforementioned seismic damage measures determined for incident angle 0° as well as their maximum values over all seismic incident angles are correlated with 9 structure-specific ground motion intensity measures. The research identified certain intensity measures which exhibited strong correlation with the seismic damage of the two buildings. However, their adequacy for estimation of the structural damage depends on the response parameter adopted. Furthermore, it was confirmed that the widely used spectral acceleration at the fundamental period of the structure is a good indicator of the expected earthquake damage level.

Keywords: damage indices, non-linear response, seismic excitation angle, structure-specific intensity measures

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Authors: J. Harrison Kurunathan, R. Jayaparvathy

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"Assistive Robotics" is the field that deals with the study of robots that helps in human motion and also empowers human abilities by interfacing the robotic systems to be manipulated by human motion. The proposed model is a robotic arm that works as a haptic interface on the basis on accelerometers and DC motors that will function with respect to the movement of the human muscle. The proposed model would effectively work as a haptic interface that would reduce human effort in the field of defense and rescue. This can be used in very critical conditions like fire accidents to avoid causalities.

Keywords: accelerometers, haptic interface, servo motors, signal processing

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

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Authors: Qiang Zhang, Xiaojian Hu1

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Intersection is the place where vehicles and pedestrians must pass through, turn and evacuate. Obtaining the motion data of vehicles near the intersection is of great significance for transportation research. Since there are usually many targets and there are more conflicts between targets, this makes it difficult to obtain vehicle motion parameters in traffic videos of intersections. According to the characteristics of traffic videos, this paper applies video technology to realize the automated track, count and trajectory extraction of vehicles to collect traffic data by roadside surveillance cameras installed near the intersections. Based on the video recognition method, the vehicles in each lane near the intersection are tracked with extracting trajectory and counted respectively in various degrees of occlusion and visibility. The performances are compared with current recognized CPU-based algorithms of real-time tracking-by-detection. The speed of the presented system is higher than the others and the system has a better real-time performance. The accuracy of direction has reached about 94.99% on average, and the accuracy of classification and statistics has reached about 75.12% on average.

Keywords: tracking and statistics, vehicle, signalized intersection, motion parameter, trajectory

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Authors: Ambuj Kumar Gautam, V. Vasu

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This paper introduces a head movement based Human Machine Interface (HMI) that uses the right and left movements of head to control a robot motion. Here we present an approach for making an effective technique for real-time face orientation information system, to control a robot which can be efficiently used for Electrical Powered Wheelchair (EPW). Basically this project aims at application related to HMI. The system (machine) identifies the orientation of the face movement with respect to the pixel values of image in a certain areas. Initially we take an image and divide that whole image into three parts on the basis of its number of columns. On the basis of orientation of face, maximum pixel value of approximate same range of (R, G, and B value of a pixel) lie in one of divided parts of image. This information we transfer to the microcontroller through serial communication port and control the motion of robot like forward motion, left and right turn and stop in real time by using head movements.

Keywords: electrical powered wheelchair (EPW), human machine interface (HMI), robotics, microcontroller

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Authors: Mark Anthony Burdeos, Kara Ella Catoto, Alraine Pauyon, Elesar Malicoban

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This study sought to develop, validate, and implement the WebQuest and Online Treasure Hunt as instructional materials in teaching Motion in One Dimension for Grade 7 students and to determine its effects on the students’ conceptual learning, performance and attitude towards Physics. In the development stage, several steps were taken, such as the actual planning and developing the WebQuest and Online Treasure Hunt and making the lesson plan and achievement test. The content and the ICT(Information Communications Technology) effect of the developed instructional materials were evaluated by the Content and ICT experts using adapted evaluation forms. During the implementation, pretest and posttest were administered to determine students’ performance, and pre-attitude and post-attitude tests to investigate students’ attitudes towards Physics before and after the WebQuest and Online Treasure Hunt activity. The developed WebQuest and Online Treasure Hunt passed the validation of Content experts and ICT experts. Students acquired more knowledge on Motion in One Dimension and gained a positive attitude towards Physics after the utilization of WebQuest and Online Treasure Hunt, evidenced significantly higher scores in posttest compared to pretest and higher ratings in post-attitude than pre-attitude. The developed WebQuest and Online Treasure Hunt were proven good in quality and effective materials in teaching Motion in One Dimension and developing a positive attitude towards Physics. However, students performed better in the pretest and posttest and rated higher in the pre-attitude and post-attitude tests in the WebQuest than in the Online Treasure Hunt. This study would provide significant learning experiences to the students that would be useful in building their knowledge, in understanding concepts in a most understandable way, in exercising to use their higher-order thinking skills, and in utilizing their capabilities and abilities to relate Physics topics to real-life situations thereby, students can have in-depth learning about Motion in One Dimension. This study would help teachers to enhance the teaching strategies as the two instructional materials provide interesting, engaging, and innovative teaching-learning experiences for the learners, which are helpful in increasing the level of their motivation and participation in learning Physics. In addition, it would provide information as a reference in using technology in the classroom and to determine which of the two instructional materials, WebQuest and Online Treasure Hunt, is suitable for the teaching-learning process in Motion in One Dimension.

Keywords: ICT integration, motion in one dimension, online treasure hunt, Webquest

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Authors: Vigen Barkhudaryan

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The influence of external effects (γ-, UV–radiations, high temperature) in presence of air oxygen on structural transformations of low-density polyethylene (LDPE) have been investigated dependent on the polymers’ thickness, the intensity and the dose of external actions. The methods of viscosimetry, light scattering, turbidimetry and gelation measuring were used for this purpose. The comparison of influence of external effects on LDPE shows, that the destruction and cross-linking processes of macromolecules proceed simultaneously with all kinds of external effects. A remarkable growth of average molecular mass of LDPE along with the irradiation doses and heat treatment exposure growth was established. It was linear for the mass average molecular mass and at the initial doses is mainly the result of the increase of the macromolecular branching. As a result, the macromolecular hydrodynamic volumes have been changed, and therefore the dependence of viscosity average molecular mass on the doses was going through the minimum at initial doses. A significant change of molecular mass, sizes and shape of macromolecules of LDPE occurs under the influence of external effects. The influence is limited only by diffusion of oxygen during -irradiation and heat treatment. At UV–irradiation the influence is limited both by diffusion of oxygen and penetration of radiation. Consequently, the molecular transformations are deeper and evident in case of -irradiation, as soon as the polymer is transformed in a whole volume. It was also established, that the mechanism of molecular transformations in polymers from the surface layer distinctly differs from those of the sample deeper layer. A comparison of the results of these investigations allows us to conclude, that the mechanisms of influence of investigated external effects on polyethylene are similar.

Keywords: cross-linking, destruction, high temperature, LDPE, γ-radiations, UV-radiations

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Authors: Asho Ali

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Tuberculosis is a disease of grave concern which infects one-third of the global population. The high incidence of tuberculosis is further compounded by the increasing emergence of drug resistant strains including multi drug resistant (MDR). Global incidence MDR-TB is ~4%. Molecular epidemiological studies, based on the assumption that patients infected with clustered strains are epidemiologically linked, have helped understand the transmission dynamics of disease. It has also helped to investigate the basis of variation in Mycobacterium tuberculosis (MTB) strains, differences in transmission, and severity of disease or drug resistance mechanisms from across the globe. This has helped in developing strategies for the treatment and prevention of the disease including MDR.

Keywords: Mycobcaterium tuberculosis, molecular epidemiology, drug resistance, disease

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Authors: Paramvir Singh

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The locomotion of aquatic organisms has long fascinated biologists and engineers alike, with fish fins serving as a prime example of nature's remarkable adaptations for efficient underwater propulsion. This paper presents a comprehensive study focused on the hydrodynamic analysis of fish fin kinematics, employing an innovative approach that combines machine learning and image processing techniques. Through high-speed videography and advanced computational tools, we gain insights into the complex and dynamic motion of the fins of a Tilapia (Oreochromis Niloticus) fish. This study was initially done by experimentally capturing videos of the various motions of a Tilapia in a custom-made setup. Using deep learning and image processing on the videos, the motion of the Caudal and Pectoral fin was extracted. This motion included the fin configuration (i.e., the angle of deviation from the mean position) with respect to time. Numerical investigations for the flapping fins are then performed using a Computational Fluid Dynamics (CFD) solver. 3D models of the fins were created, mimicking the real-life geometry of the fins. Thrust Characteristics of separate fins (i.e., Caudal and Pectoral separately) and when the fins are together were studied. The relationship and the phase between caudal and pectoral fin motion were also discussed. The key objectives include mathematical modeling of the motion of a flapping fin at different naturally occurring frequencies and amplitudes. The interactions between both fins (caudal and pectoral) were also an area of keen interest. This work aims to improve on research that has been done in the past on similar topics. Also, these results can help in the better and more efficient design of the propulsion systems for biomimetic underwater vehicles that are used to study aquatic ecosystems, explore uncharted or challenging underwater regions, do ocean bed modeling, etc.

Keywords: biomimetics, fish fin kinematics, image processing, fish tracking, underwater vehicles

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Authors: Xie Kai, Laith K. Abbas, Chen Dongyang, Yang Fufeng, Rui Xiaoting

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Effect of plunging motion on the pitch oscillating NACA0012 airfoil is investigated using computational fluid dynamics (CFD). A simulation model based on overset grid technology and k - ω shear stress transport (SST) turbulence model is established, and the numerical simulation results are compared with available experimental data and other simulations. Two cases of phase angle φ = 0, μ which represents the phase difference between the pitching and plunging motions of an airfoil are performed. Airfoil vortex generation, moving, and shedding are discussed in detail. Good agreements have been achieved with the available literature. The upward plunging motion made the equivalent angle of attack less than the actual one during pitching analysis. It is observed that the formation of the stall vortex is suppressed, resulting in a decrease in the lift coefficient and a delay of the stall angle. However, the downward plunging motion made the equivalent angle of attack higher the actual one.

Keywords: dynamic stall, pitching-plunging, computational fluid dynamics, helicopter blade rotor, airfoil

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Authors: Salem El-Tohami Ashoor

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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Mohamed Bendoukha, Mustapha Mosbah

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The Radiographic apparent assumed that the asymptomatic adjacent segment disease ASD is common after lumbar fusion, but this does not correlate with the functional outcomes while compensatory increased motion and stresses at the adjacent level of fusion is well-known to be associated to ASD. Newly developed, the hybrid stabilization are allocated to substituted for mostly the superior level of the fusion in an attempt to reduce the number of fusion levels and likelihood of degeneration process at the adjacent levels during the fusion with pedicle screws. Nevertheless, its biomechanical efficiencies still remain unknown and complications associated with failure of constructs such screw loosening and toggling should be elucidated In the current study, a finite element (FE) study was performed using a validated L2/S1 model subjected to a moment of 7.5 Nm and follower load of 400 N to assess the biomedical behavior of hybrid constructs based on dynamic topping off, semi rigid fusion. The residual range of motion (ROM), stress distribution at the fused and adjacent levels, stress distribution at the disc and the cage-endplate interface with respect to changes of bone quality were investigated. The hybrid instrumentation was associated with a reduction in compressive stresses compared to the fusion construct in the adjacent-level disc and showed high substantial axial force in the implant while fusion instrumentation increased the motion for both flexion and extension.

Keywords: intervertebral disc, lumbar spine, degenerative nuclesion, L4-L5, range of motion finite element model, hyperelasticy

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Authors: Bernstein Ran, Shafir Tal, Tsachor Rachelle, Studd Karen, Schuster Assaf

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Laban Movement Analysis (LMA), developed in the dance community over the past seventy years, is an effective method for observing, describing, notating, and interpreting human movement to enhance communication and expression in everyday and professional life. Many applications that use motion capture data might be significantly leveraged if the Laban qualities will be recognized automatically. This paper presents an automated recognition method of Laban qualities from motion capture skeletal recordings and it is demonstrated on the output of Microsoft’s Kinect V2 sensor.

Keywords: Laban movement analysis, multitask learning, Kinect sensor, machine learning

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Authors: Said Belaaouad

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This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Adam Abate, Elham Rasti, Philip Romero

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Beta-glucosidase is the key enzyme component present in cellulase and completes the final step during cellulose hydrolysis by converting the cellobiose to glucose. The regulatory properties of beta-glucosidases are most commonly found for the retaining and inverting enzymes. Hydrolysis of a glycoside typically occurs with general acid and general base assistance from two amino acid side chains, normally glutamic or aspartic acids. In order to obtain more detailed information on the dynamic events origination from the interaction with enzyme active site, we carried out molecular dynamics simulations of beta-glycosidase in protonated state (Glu-H178) and deprotonated state (Glu178). The theoretical models generated from our molecular dynamics simulations complement and advance the structural information currently available, leading to a more detailed understanding of Beta-glycosidase structure and function. This article presents the important role of Asn307 in enzyme activity of beta-glucosidase

Keywords: Beta-glucosidase, GROMACS, molecular dynamics simulation, structural parameters

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

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We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Seungyeong Choi, Namkyu Lee, Dong Il Shim, Young Mun Lee, Yong-Ki Park, Hyung Hee Cho

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Effect of the cross-sectional geometry on heat transfer and particle motion of circulating fluidized bed riser for CO₂ capture was investigated. Numerical simulation using Eulerian-eulerian method with kinetic theory of granular flow was adopted to analyze gas-solid flow consisting in circulating fluidized bed riser. Circular, square, and rectangular cross-sectional geometry cases of the same area were carried out. Rectangular cross-sectional geometries were analyzed having aspect ratios of 1: 2, 1: 4, 1: 8, and 1:16. The cross-sectional geometry significantly influenced the particle motion and heat transfer. The downward flow pattern of solid particles near the wall was changed. The gas-solid mixing degree of the riser with the rectangular cross section of the high aspect ratio was the lowest. There were differences in bed-to-wall heat transfer coefficient according to rectangular geometry with different aspect ratios.

Keywords: bed geometry, computational fluid dynamics, circulating fluidized bed riser, heat transfer

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Authors: T. Rajamäki

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In clean room environment molecular contamination in very small concentrations can cause significant harm for the components and processes. This is commonly referred as airborne molecular contamination (AMC). There is a shortage of high sensitivity continuous measurement data for existence and behavior of several of these contaminants. Accordingly, in most cases correlation between concentration of harmful molecules and their effect on processes is not known. In addition, the formation and distribution of contaminating molecules are unclear. In this work sensitive optical techniques are applied in clean room facilities for investigation of concentrations, forming mechanisms and effects of contaminating molecules. Special emphasis is on reactive acid and base gases ammonia (NH3) and hydrogen fluoride (HF). They are the key chemicals in several operations taking place in clean room processes.

Keywords: AMC, clean room, concentration, reactive gas

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Authors: Mosaab A. Omara, Layla O. Elmajdoubb, Mohammad Saleh Al-Aboodyc, Ahmed ElSifyd, Ahmed O. Elkhtamd

Abstract:

The aim of this study is to present the molecular characterization of cysticercus tenuicolis of Taenia hydatigena from livestock isolates in Egypt, using the amplification of sequencing of the mt-CO1 gene. We introduce a detailed image of the Cysticercus tenuicolis infection in ruminant animals in Upper Egypt. Cysticercus tenuicolis inhabits such organs in ruminants as the omentum, viscera, and liver. In the present study, the infection rate of Cysticercus tenuicolis was found to be 16% and 19% in sheep and goat sample respectively. Firstly we report one larval stage of Taenia hydatigena detected in the camel liver in Egypt. Cysticercus tenuicolis infection manifested a higher prevalence in females than in males. Those above 2 years of age manifested a higher infection rate than younger animals. The preferred site for the infection was the omentum: a 70% preference in sheep and a 68% preference in goat samples. The molecular characterization using the mitochondrial cytochrome c oxidase subunit 1 (CO1) gene of isolates from sheep, goats and camels corresponded to T. hydatigena. For this study, molecular characterizations of T. hydatigena were done for the first time in Egypt. Molecular tools are of great assistance in characterizing the Cysticercus tenuicolis parasite especially when the morphological character cannot be detected because the metacestodes are frequently confused with infection by the Hydatid cyst, especially when these occur in the visceral organs. In the present study, Cysticercus tenuicolis manifested high identity in the goat and sheep samples, while differences were found more frequently in the camel samples (10 pairbase). Clearly molecular diagnosis for Cysticercus tenuicolis infection significantly helps to differentiate it from such other metacestodes.

Keywords: cysticercus tenuicolis, its2, genetic, qena, molecular and taenia hydatigena

Procedia PDF Downloads 487

Authors: S. Behnia, S. Fathizadeh, A. Akhshani

Abstract:

In the recent decades, DNA has increasingly interested in the potential technological applications that not directly related to the coding for functional proteins that is the expressed in form of genetic information. One of the most interesting applications of DNA is related to the construction of nanostructures of high complexity, design of functional nanostructures in nanoelectronical devices, nanosensors and nanocercuits. In this field, DNA is of fundamental interest to the development of DNA-based molecular technologies, as it possesses ideal structural and molecular recognition properties for use in self-assembling nanodevices with a definite molecular architecture. Also, the robust, one-dimensional flexible structure of DNA can be used to design electronic devices, serving as a wire, transistor switch, or rectifier depending on its electronic properties. In order to understand the mechanism of the charge transport along DNA sequences, numerous studies have been carried out. In this regard, conductivity properties of DNA molecule could be investigated in a simple, but chemically specific approach that is intimately related to the Su-Schrieffer-Heeger (SSH) model. In SSH model, the non-diagonal matrix element dependence on intersite displacements is considered. In this approach, the coupling between the charge and lattice deformation is along the helix. This model is a tight-binding linear nanoscale chain established to describe conductivity phenomena in doped polyethylene. It is based on the assumption of a classical harmonic interaction between sites, which is linearly coupled to a tight-binding Hamiltonian. In this work, the Hamiltonian and corresponding motion equations are nonlinear and have high sensitivity to initial conditions. Then, we have tried to move toward the nonlinear dynamics and phase space analysis. Nonlinear dynamics and chaos theory, regardless of any approximation, could open new horizons to understand the conductivity mechanism in DNA. For a detailed study, we have tried to study the current flowing in DNA and investigated the characteristic I-V diagram. As a result, It is shown that there are the (quasi-) ohmic areas in I-V diagram. On the other hand, the regions with a negative differential resistance (NDR) are detectable in diagram.

Keywords: DNA conductivity, Landauer resistance, negative dierential resistance, Chaos theory, mean Lyapunov exponent

Procedia PDF Downloads 399