Search results for: molecular motion

Authors: Sadaoui Djaouida

Abstract:

In this paper, the predictive control method is proposed to control the synchronization of two perturbed satellites attitude motion. Based on delayed feedback control of continuous-time systems combines with the prediction-based method of discrete-time systems, this approach only needs a single controller to realize synchronization, which has considerable significance in reducing the cost and complexity for controller implementation.

Keywords: predictive control, synchronization, satellite attitude, control engineering

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Authors: Wayan Widhiada, Cok Indra Partha, Gusti Ngurah Nitya Santhiarsa

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The purpose of this paper is to investigate the sophistication of the use of Proportional Integral and Derivative Control to control the kinematic motion of the mobile robot manipulator. Simulation and experimental methods will be used to investigate the sophistication of PID control to control the mobile robot arm in the collection and placement of several kinds of objects quickly, accurately and correctly. Mathematical modeling will be done by utilizing the integration of Solidworks and MATLAB / Simmechanics software. This method works by converting the physical model file into the xml file. This method is easy, fast and accurate done in modeling and design robotics. The automatic control design of this robot manipulator will be validated in simulations and experimental in control labs as evidence that the mobile robot manipulator gripper control design can achieve the best performance such as the error signal is lower than 5%, small overshoot and get steady signal response as quickly.

Keywords: control analysis, kinematics motion, mobile robot manipulator, performance

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Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

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Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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Authors: Roman Kalvin, Anam Nadeem, Saba Arif, Juntakan Taweekun

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In the current scenario demand of power is increasing day by day with increasing population. It is needed to sort out this problem with a technique which will not only overcome this energy crisis but also should be environment friendly. This project emphasizes on idea which shows that power could be generated by specially designed speed breaker. This project shows clearly how power can be generated by using Cam Mechanism where basically linear motion is converted into rotatory motion that can be used to generate electricity. When vehicle passes over the speed breaker, presses the cam with the help of connecting rod which rotate main shaft attached with large pulley. A flywheel is coupled with the shaft whose purpose is to normalize the oscillation in the energy and to make the energy unvarying. So, the shafts will spin with firm rpm. These shafts are coupled from end to end with a belt drive. The results show that power generated from this mechanism is 12 watts. The generated electricity does not required any fuel consumption it only generates power which can be used for the street light as well as for the traffic signals.

Keywords: revolution per minute, RPM, cam, speed breaker, rotatory motion

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Authors: Yu-Kai Ting, Jia-Ying Tu, Chung-Chun Hsiao

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New physical insights into the nonlinear Lorenz equations related to flow resistance is discussed in this work. The chaotic dynamics related to Lorenz equations has been studied in many papers, which is due to the sensitivity of Lorenz equations to initial conditions and parameter uncertainties. However, the physical implication arising from Lorenz equations about convectional motion attracts little attention in the relevant literature. Therefore, as a first step to understand the related fluid mechanics of convectional motion, this paper derives the Lorenz equations again with different forced conditions in the model. Simulation work of the modified Lorenz equations without the viscosity or buoyancy force is discussed. The time-domain simulation results may imply that the states of the Lorenz equations are related to certain flow speed and flow resistance. The flow speed of the underlying fluid system increases as the flow resistance reduces. This observation would be helpful to analyze the coupling effects of different fluid parameters in a convectional model in future work.

Keywords: Galerkin method, Lorenz equations, Navier-Stokes equations, convectional motion

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Authors: Cheuk Wing Lee, Kit Lun Yick, Sun Pui Ng, Joanne Yip

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Daily activities and exercise may result in large displacements of the breasts, which lead to breast pain and discomfort. Therefore, a proper bra design and fit can help to control excessive breast motion to prevent the over-stretching of the connective tissues. Nevertheless, bra fit problems, such as excessively high tension of the shoulder straps and a tight underband could have substantially negative effects on the wear comfort and health of the wearer. The purpose of this study is to, therefore, examine the effects of bra band tension on breast displacement. Usually, human wear trials are carried out, but there are inconsistencies during testing. Therefore, a soft manikin torso is used to examine breast displacement at walking speeds of 2.30 km/h and 4.08 km/h. The breast displacement itself is determined by using a VICON motion capture system. The 3D geometric changes of the underwire bra band tension and the corresponding control of breast movement are also analyzed by using a 3D handheld scanner along with Rapidform software. The results indicate that an appropriate bra band tension can help to reduce breast displacement and provide a comfortable angle for the underwire. The findings can be used by designers and bra engineers as a reference source to advance bra design and development.

Keywords: bra band, bra features, breast displacement, underwire angle

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Authors: Barenten Suciu, Ryoichi Kinoshita

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In this paper, an experimental and theoretical study on the bogie pseudo-hunting motion of a reduced-scale model railway vehicle, running on double-curved rails, is presented. Since the actual bogie hunting motion, occurring for real railway vehicles running on straight rails at high travelling speeds, cannot be obtained in laboratory conditions, due to the speed and wavelength limitations, a pseudo- hunting motion was induced by employing double-curved rails. Firstly, the test rig and the experimental procedure are described. Then, a geometrical model of the double-curved rails is presented. Based on such model, the variation of the carriage rotation angle relative to the bogies and the working conditions of the yaw damper are clarified. Vibration spectra recorded during vehicle travelling, on straight and double-curved rails, are presented and interpreted based on a simple vibration model of the railway vehicle. Ride comfort of the vehicle is evaluated according to the ISO 2631 standard, and also by using some particular frequency weightings, which account for the discomfort perceived during the reading and writing activities. Results obtained in this work are useful for the adequate design of the yaw dampers, which are used to attenuate the lateral vibration of the train car bodies.

Keywords: double-curved rail, octave analysis, vibration model, ride comfort, railway vehicle

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Authors: Yildiz Stella Dak, Jale Tezcan

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Ground motion models that relate a strong motion parameter of interest to a set of predictive seismological variables describing the earthquake source, the propagation path of the seismic wave, and the local site conditions constitute a critical component of seismic hazard analyses. When a sufficient number of strong motion records are available, ground motion relations are developed using statistical analysis of the recorded ground motion data. In regions lacking a sufficient number of recordings, a synthetic database is developed using stochastic, theoretical or hybrid approaches. Regardless of the manner the database was developed, ground motion relations are developed using regression analysis. Development of a ground motion relation is a challenging process which inevitably requires the modeler to make subjective decisions regarding the inclusion criteria of the recordings, the functional form of the model and the set of seismological variables to be included in the model. Because these decisions are critically important to the validity and the applicability of the model, there is a continuous interest on procedures that will facilitate the development of ground motion models. This paper proposes the use of the Least Absolute Shrinkage and Selection Operator (LASSO) in selecting the set predictive seismological variables to be used in developing a ground motion relation. The LASSO can be described as a penalized regression technique with a built-in capability of variable selection. Similar to the ridge regression, the LASSO is based on the idea of shrinking the regression coefficients to reduce the variance of the model. Unlike ridge regression, where the coefficients are shrunk but never set equal to zero, the LASSO sets some of the coefficients exactly to zero, effectively performing variable selection. Given a set of candidate input variables and the output variable of interest, LASSO allows ranking the input variables in terms of their relative importance, thereby facilitating the selection of the set of variables to be included in the model. Because the risk of overfitting increases as the ratio of the number of predictors to the number of recordings increases, selection of a compact set of variables is important in cases where a small number of recordings are available. In addition, identification of a small set of variables can improve the interpretability of the resulting model, especially when there is a large number of candidate predictors. A practical application of the proposed approach is presented, using more than 600 recordings from the National Geospatial-Intelligence Agency (NGA) database, where the effect of a set of seismological predictors on the 5% damped maximum direction spectral acceleration is investigated. The set of candidate predictors considered are Magnitude, Rrup, Vs30. Using LASSO, the relative importance of the candidate predictors has been ranked. Regression models with increasing levels of complexity were constructed using one, two, three, and four best predictors, and the models’ ability to explain the observed variance in the target variable have been compared. The bias-variance trade-off in the context of model selection is discussed.

Keywords: ground motion modeling, least absolute shrinkage and selection operator, penalized regression, variable selection

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Authors: Shiuh-Jer Huang, Su-Shean Chen, Sheam-Chyun Lin

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Two-wheel inverted pendulum robot (TWIPR) is designed with two-hub DC motors for human riding and motion control evaluation. In order to measure the tilt angle and angular velocity of the inverted pendulum robot, accelerometer and gyroscope sensors are chosen. The mobile robot’s moving position and velocity were estimated based on DC motor built in hall sensors. The control kernel of this electric mobile robot is designed with embedded Arduino Nano microprocessor. A handle bar was designed to work as steering mechanism. The intelligent model-free fuzzy sliding mode control (FSMC) was employed as the main control algorithm for this mobile robot motion monitoring with different control purpose adjustment. The intelligent controllers were designed for balance control, and moving speed control purposes of this robot under different operation conditions and the control performance were evaluated based on experimental results.

Keywords: balance control, speed control, intelligent controller, two wheel inverted pendulum

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: Fereshteh Pourmohammad, Mehdi Zare

Abstract:

The city of Karaj, having a population of 2.2 millions (est. 2022) is located in the South West of Alborz Mountain Belt in Northern Iran. The region is known to be a highly active seismic zone. This study is focused on the geological and seismological analyses within a radius of 200 km from the center of Karaj. There are identified five seismic zones and seven linear seismic sources. The maximum magnitude was calculated for the seismic zones. Scine tghe seismicity catalog is incomplete, we have used a parametric-historic algorithm and the Kijko and Sellevoll (1992) method was used to calculate seismicity parameters, and the return periods and the probability frequency of recurrence of the earthquake magnitude in each zone obtained for 475-years return period. According to the calculations, the highest and lowest earthquake magnitudes of 7.6 and 6.2 were respectively obtained in Zones 1 and 4. This result is a new and extremely important in view point of earthquake risk in a densely population city. The maximum strong horizontal ground motion for the 475-years return period 0.42g and for 2475-year return period 0.70g also the maximum strong vertical ground motion for 475-years return period 0.25g and 2475-years return period 0.44g was calculated using attenuation relationships. These acceleration levels are new, and are obtained to be about 25% higher than presented values in the Iranian building code.

Keywords: seismic zones, ground motion, return period, hazard analysis

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Authors: Mehdi Nakisa, Adi Maimun, Yasser M. Ahmed, Fatemeh Behrouzi

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Squat is the reduction in under-keel clearance between a vessel at-rest and underway due to the increased flow of water past the moving body. The forward motion of the ship induces a relative velocity between the ship and the surrounding water that causes a water level depression in which the ship sinks. The problem of ship squat is one among the crucial factors affecting the navigation of ships in restricted waters. This article investigates the LNG ship squat, its effects on flow streamlines around the ship hull and ship behavior and motion using computational fluid dynamics which is applied by Ansys-Fluent.

Keywords: ship squat, CFD, confined, mechanic

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Authors: Roya Khajepour, Alireza B. Novinzadeh

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In this paper, the spherical robot is modeled using the Band-Graph approach. This breed of robots is typically employed in expedition missions to unknown territories. Its motion mechanism is based on convection of a fluid in a set of three donut vessels, arranged orthogonally in space. This robot is a non-linear, non-holonomic system. This paper utilizes the Band-Graph technique to derive the torque generation mechanism in a spherical robot. Eventually, this paper describes the motion of a sphere due to the exerted torque components.

Keywords: spherical robot, Band-Graph, modeling, torque

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Authors: F. Boukli Hacene, W. Soufi, S. Ghalem

Abstract:

Glaucoma disease is a progressive degenerative optic neuropathy, with irreversible visual field deficits and high eye pressure being one of the risk factors. Sulfonamides are carbonic anhydrase-II inhibitors that aim to decrease the secretion of aqueous humor by direct inhibition of this enzyme at the level of the ciliary processes. These drugs present undesirable effects that are difficult to accept by the patient. In our study, we are interested in the inhibition of carbonic anhydrase-II by different natural ligands (curcumin analogues) using molecular modeling methods using molecular operating environment (MOE) software to predict their interaction with this enzyme.

Keywords: carbonic anhydrase-II, curcumin analogues, drug research, molecular modeling

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Authors: Jie Yang, Jian-Min Meng

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A GPU-based floating object detection scheme is presented in this paper which is designed for floating mine detection tasks. This system uses contrast and motion information to eliminate as many false positives as possible while avoiding false negatives. The GPU computation platform is deployed to allow detecting objects in real-time. From the experimental results, it is shown that with certain configuration, the GPU-based scheme can speed up the computation up to one thousand times compared to the CPU-based scheme.

Keywords: object detection, GPU, motion estimation, parallel processing

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Authors: Ainoa Guinart, Maria Korpidou, Daniel Doellerer, Cornelia Palivan, Ben L. Feringa

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Stimuli responsive systems arise from the need to meet unsolved needs of current molecular drugs. Our study presents the design of a delivery system with high spatiotemporal control and tuneable release profiles. We study the incorporation of a hydrophobic synthetic molecular motor into PDMS-b-PMOXA block copolymer vesicles to create a self-assembled system. We prove their successful incorporation and selective activation by low powered visible light (λ 430 nm, 6.9 mW). We trigger the release of a fluorescent dye with high release efficiencies over sequential cycles (up to 75%) with the ability to turn on and off the release behaviour on demand by light irradiation. Low concentrations of photo-responsive units are proven to trigger release down to 1 mol% of molecular motor. Finally, we test our system in relevant physiological conditions using a lung cancer cell line and the encapsulation of an approved drug. Similar levels of cell viability are observed compared to the free-given drugshowing the potential of our platform to deliver functional drugs on demand with the same efficiency and lower toxicity.

Keywords: molecular motor, polymer, drug delivery, light-responsive, cancer, selfassembly

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Authors: Kumbharkhane Ashok

Abstract:

The time domain dielectric relaxation spectroscopy (TDRS) probes the interaction of a macroscopic sample with a time-dependent electrical field. The resulting complex permittivity spectrum, characterizes amplitude (voltage) and time scale of the charge-density fluctuations within the sample. These fluctuations may arise from the reorientation of the permanent dipole moments of individual molecules or from the rotation of dipolar moieties in flexible molecules, like polymers. The time scale of these fluctuations depends on the sample and its relative relaxation mechanism. Relaxation times range from some picoseconds in low viscosity liquids to hours in glasses, Therefore the DRS technique covers an extensive dynamical process, its corresponding frequency range from 10-4 Hz to 1012 Hz. This inherent ability to monitor the cooperative motion of molecular ensemble distinguishes dielectric relaxation from methods like NMR or Raman spectroscopy which yield information on the motions of individual molecules. An experimental set up for Time Domain Reflectometry (TDR) technique from 10 MHz to 30 GHz has been developed for the aqueous solutions. This technique has been very simple and covers a wide band of frequencies in the single measurement. Dielectric Relaxation Spectroscopy is especially sensitive to intermolecular interactions. The complex permittivity spectra of aqueous solutions have been fitted using Cole-Davidson (CD) model to determine static dielectric constants and relaxation times for entire concentrations. The heterogeneous molecular interactions in aqueous solutions have been discussed through Kirkwood correlation factor and excess properties.

Keywords: liquid, aqueous solutions, time domain reflectometry

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Authors: Kiana Zeighami, Morteza Ozlati Moghadam

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Designing a high accuracy and high precision motion controller is one of the important issues in today’s industry. There are effective solutions available in the industry but the real-time performance, smoothness and accuracy of the movement can be further improved. This paper discusses a complete solution to carry out the movement of three stepper motors in three dimensions. The objective is to provide a method to design a fully integrated System-on-Chip (SOC)-based motion controller to reduce the cost and complexity of production by incorporating Field Programmable Gate Array (FPGA) into the design. In the proposed method the FPGA receives its commands from a host computer via wireless internet communication and calculates the motion trajectory for three axes. A profile generator module is designed to realize the interpolation algorithm by translating the position data to the real-time pulses. This paper discusses an approach to implement the linear interpolation algorithm, since it is one of the fundamentals of robots’ movements and it is highly applicable in motion control industries. Along with full profile trajectory, the triangular drive is implemented to eliminate the existence of error at small distances. To integrate the parallelism and real-time performance of FPGA with the power of Central Processing Unit (CPU) in executing complex and sequential algorithms, the NIOS II soft-core processor was added into the design. This paper presents different operating modes such as absolute, relative positioning, reset and velocity modes to fulfill the user requirements. The proposed approach was evaluated by designing a custom-made FPGA board along with a mechanical structure. As a result, a precise and smooth movement of stepper motors was observed which proved the effectiveness of this approach.

Keywords: 3-axis linear interpolation, FPGA, motion controller, micro-stepping

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Authors: Mansouri Nabila, Ben Jemaa Yousra, Motamed Cina, Watelain Eric

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Research and development efforts in intelligent Advanced Driver Assistance Systems (ADAS) seek to save lives and reduce the number of on-road fatalities. For traffic and emergency monitoring, the essential but challenging task is vehicle detection and tracking in reasonably short time. This purpose needs first of all a powerful dynamic car detector model. In fact, this paper presents an optimized HOG process based on shape and motion parameters fusion. Our proposed approach mains to compute HOG by bloc feature from foreground blobs using configurable research window and pathway in order to overcome the shortcoming in term of computing time of HOG descriptor and improve their dynamic application performance. Indeed we prove in this paper that HOG by bloc descriptor combined with motion parameters is a very suitable car detector which reaches in record time a satisfactory recognition rate in dynamic outside area and bypasses several popular works without using sophisticated and expensive architectures such as GPU and FPGA.

Keywords: car-detector, HOG, motion, computing time

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Authors: Ahmed Elsayed Ahmed, Ashraf Hafez, A. N. Ouda, Hossam Eldin Hussein Ahmed, Hala Mohamed ABD-Elkader

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Unmanned Aircraft Systems (UAS) are playing increasingly prominent roles in defense programs and defense strategies around the world. Technology advancements have enabled the development of it to do many excellent jobs as reconnaissance, surveillance, battle fighters, and communications relays. Simulating a small unmanned aerial vehicle (SUAV) dynamics and analyzing its behavior at the preflight stage is too important and more efficient. The first step in the UAV design is the mathematical modeling of the nonlinear equations of motion. In this paper, a survey with a standard method to obtain the full non-linear equations of motion is utilized,and then the linearization of the equations according to a steady state flight condition (trimming) is derived. This modeling technique is applied to an Ultrastick-25e fixed wing UAV to obtain the valued linear longitudinal and lateral models. At the end, the model is checked by matching between the behavior of the states of the non-linear UAV and the resulted linear model with doublet at the control surfaces.

Keywords: UAV, equations of motion, modeling, linearization

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Authors: Kaining Zhang, Lang Chen, Danyang Liu, Jianying Lu, Kun Yang, Junying Wu

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In order to solve the problem of a large amount of simulation and limited simulation scale in the first-principle molecular dynamics simulation of energetic material detonation reaction, we established an artificial intelligence model for analyzing and predicting the detonation reaction mechanism of CL-20 based on the first-principle molecular dynamics simulation of the multiscale shock technique (MSST). We employed principal component analysis to identify the dominant charge features governing molecular reactions. We adopted the K-means clustering algorithm to cluster the reaction paths and screen out the key reactions. We introduced the neural network algorithm to construct the mapping relationship between the charge characteristics of the molecular structure and the key reaction characteristics so as to establish a calculation method for predicting detonation reactions based on the charge characteristics of CL-20 and realize the rapid analysis of the reaction mechanism of energetic materials.

Keywords: energetic material detonation reaction, first-principle molecular dynamics simulation of multiscale shock technique, neural network, CL-20

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Authors: Hasan Hassoun, Jaafar Hallal, Denis Duhamel, Mohammad Hammoud, Ali Hage Diab

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This paper aims to prove the accuracy of an inexpensive smartphone camera as a non-contact vibration sensor to recover the vibration modes of a vibrating structure such as a cantilever beam. A video of a vibrating beam is filmed using a smartphone camera and then processed by the motion magnification technique. Based on this method, the first two natural frequencies and their associated mode shapes are estimated experimentally and compared to the analytical ones. Results show a relative error of less than 4% between the experimental and analytical approaches for the first two natural frequencies of the beam. Also, for the first two-mode shapes, a Modal Assurance Criterion (MAC) value of above 0.9 between the two approaches is obtained. This slight error between the different techniques ensures the viability of a cheap smartphone camera as a non-contact vibration sensor, particularly for structures vibrating at relatively low natural frequencies.

Keywords: modal analysis, motion magnification, smartphone camera, structural vibration, vibration modes

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Authors: Abishek Rajkumar

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Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

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Authors: Candida Petrogalli, Giovanni Incerti, Luigi Solazzi

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This paper describes three lumped parameters models for the study of the dynamic behaviour of a boom crane. The models proposed here allow evaluating the fluctuations of the load arising from the rope and structure elasticity and from the type of the motion command imposed by the winch. A calculation software was developed in order to determine the actual acceleration of the lifted mass and the dynamic overload during the lifting phase. Some application examples are presented, with the aim of showing the correlation between the magnitude of the stress and the type of the employed motion command.

Keywords: crane, dynamic model, overloading condition, vibration

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Authors: Boukli Hacene Faiza, Soufi Wassila, Ghalem Said

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The oral antidiabetics drugs such as alpha glucosidase inhibitors present undesirable effects like acarbose. Flavonoids are class of molecules widely distributed in plants, for this reason we are interested in our work to study the inhibition in silico of alpha glucosidase by natural ligands ( flavonoids analogues) using molecular modeling methods using MOE (Molecular Operating Environment) software to predict their interaction with this enzyme with score energy, ADME /T tests and druglikeness properties experiments. Two flavonoids Beicalein and Apigenin have high binding affinity with alpha glucosidase with lower IC50 supposed potent inhibitors.

Keywords: alpha glucosidase, flavonoides analogues, drug research, molecular modeling

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Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: A. Szekrényes

Abstract:

This paper revisits the free vibration problem of delaminated composite beams. It is shown that during the vibration of composite beams the delaminated parts are subjected to the parametric excitation. This can lead to the dynamic buckling during the motion of the structure. The equation of motion includes time-dependent stiffness and so it leads to a system of Mathieu-Hill differential equations. The free vibration analysis of beams is carried out in the usual way by using beam finite elements. The dynamic buckling problem is investigated locally, and the critical buckling forces are determined by the modified harmonic balance method by using an imposed time function of the motion. The stability diagrams are created, and the numerical predictions are compared to experimental results. The most important findings are the critical amplitudes at which delamination buckling takes place, the stability diagrams representing the instability of the system, and the realistic mode shape prediction in contrast with the unrealistic results of models available in the literature.

Keywords: delamination, free vibration, parametric excitation, sweep excitation

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Authors: Ahmed T. Farid, Khaled Z. Soliman

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Due to limited areas and excessive cost of land for projects, backfilling process has become necessary. Also, backfilling will be done to overcome the un-leveling depths or raising levels of site construction, especially near the sea region. Therefore, backfilling soil materials used under the foundation of structures should be investigated regarding its effect on ground motion characteristics, especially at regions subjected to earthquakes. In this research, 60-meter thickness of sandy fill material was used above a fixed 240-meter of natural clayey soil underlying by rock formation to predict the modified ground motion characteristics effect at the foundation level. Comparison between the effect of using three different situations of fill material compaction on the recorded earthquake is studied, i.e. peak ground acceleration, time history, and spectra acceleration values. The three different densities of the compacted fill material used in the study were very loose, medium dense and very dense sand deposits, respectively. Shake computer program was used to perform this study. Strong earthquake records, with Peak Ground Acceleration (PGA) of 0.35 g, were used in the analysis. It was found that, higher compaction of fill material thickness has a significant effect on eliminating the earthquake ground motion properties at surface layer of fill material, near foundation level. It is recommended to consider the fill material characteristics in the design of foundations subjected to seismic motions. Future studies should be analyzed for different fill and natural soil deposits for different seismic conditions.

Keywords: acceleration, backfill, earthquake, soil, PGA

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Authors: Abdulmannan Fadel

Abstract:

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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