Search results for: molecular dynamic simulations

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: Muzaffer Borekci, Murat Serdar Kirçil

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Predicting the collapse potential of a structure during earthquakes is an important issue in earthquake engineering. Many researchers proposed different methods to assess the collapse potential of structures under the effect of strong ground motions. However most of them did not consider degradation and softening effect in hysteretic behavior. In this study, collapse potential of SDOF systems caused by dynamic instability with stiffness and strength degradation has been investigated. An equation was proposed for the estimation of collapse period of SDOF system which is a limit value of period for dynamic instability. If period of the considered SDOF system is shorter than the collapse period then the relevant system exhibits dynamic instability and collapse occurs.

Keywords: collapse, degradation, dynamic instability, seismic response

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Authors: A. Aleksic-Veljkovic, K. Herodek, M. Bratic, M. Mitic

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The aim of this study was to investigate the relationship between variables of dynamic balance and countermovement jump in young, female gymnasts. A single-group design was used. Forty-seven young, female gymnasts (Mean±SD; age: 8-12 years, height: 42.88±10.38 cm, mass: 35.59±8.15 kg; body mass index: 17.18±1.62 kg/m2; training hours per week: 15-18 h/week) performed measurements of dynamic balance and countermovement jump with and without arm swing. Significant, but small to medium associations were observed between variables of balance and height of the jump in both protocols of the countermovement jump ranging from r = +0.313 to +0.426. No significant associations were observed between variables of dynamic balance and relative power and peak power of countermovement jump with or without arm swings. The data indicate that dynamic balance and leg power imply that balance and power are independent of each other and may have to be tested and trained complementarily in young gymnasts.

Keywords: artistic gymnastics, countermovement jump, jump height, testing

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Authors: Giovanni Meloni

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Recent results are presented from experiments carried out at the Advanced Light Source (ALS) at the Chemical Dynamics Beamline of Lawrence Berkeley National Laboratory using multiplexed synchrotron photoionization mass spectrometry. The reaction mixture and a buffer gas (He) are introduced through individually calibrated mass flow controllers into a quartz slow flow reactor held at constant pressure and temperature. The gaseous mixture effuses through a 650 μm pinhole into a 1.5 mm skimmer, forming a molecular beam that enters a differentially pumped ionizing chamber. The molecular beam is orthogonally intersected by a tunable synchrotron radiation produced by the ALS in the 8-11 eV energy range. Resultant ions are accelerated, collimated, and focused into an orthogonal time-of-flight mass spectrometer. Reaction species are identified by their mass-to-charge ratios and photoionization (PI) spectra. Comparison of experimental PI spectra with literature and/or simulated curves is routinely done to assure the identity of a given species. With the aid of electronic structure calculations, potential energy surface scans are performed, and Franck-Condon spectral simulations are obtained. Examples of these experiments are discussed, ranging from new intermediates characterization to reaction mechanisms elucidation and biofuels oxidation pathways identification.

Keywords: mass spectrometry, reaction intermediates, synchrotron photoionization, oxidation reactions

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Authors: T. Hari Prasath, P. Ithaya Rani

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In the world of visual technology, recognizing emotions from the face images is a challenging task. Several related methods have not utilized the dynamic facial features effectively for high performance. This paper proposes a method for emotions recognition using dynamic facial features with high performance. Initially, local features are captured by Gabor filter with different scale and orientations in each frame for finding the position and scale of face part from different backgrounds. The Gabor features are sent to the ensemble classifier for detecting Gabor facial features. The region of dynamic features is captured from the Gabor facial features in the consecutive frames which represent the dynamic variations of facial appearances. In each region of dynamic features is normalized using Z-score normalization method which is further encoded into binary pattern features with the help of threshold values. The binary features are passed to Multi-class AdaBoost classifier algorithm with the well-trained database contain happiness, sadness, surprise, fear, anger, disgust, and neutral expressions to classify the discriminative dynamic features for emotions recognition. The developed method is deployed on the Ryerson Multimedia Research Lab and Cohn-Kanade databases and they show significant performance improvement owing to their dynamic features when compared with the existing methods.

Keywords: detecting face, Gabor filter, multi-class AdaBoost classifier, Z-score normalization

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

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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: Redouane Tlemsani, Abdelkader Benyettou

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Work is in on line Arabic character recognition and the principal motivation is to study the Arab manuscript with on line technology. This system is a Markovian system, which one can see as like a Dynamic Bayesian Network (DBN). One of the major interests of these systems resides in the complete models training (topology and parameters) starting from training data. Our approach is based on the dynamic Bayesian Networks formalism. The DBNs theory is a Bayesians networks generalization to the dynamic processes. Among our objective, amounts finding better parameters, which represent the links (dependences) between dynamic network variables. In applications in pattern recognition, one will carry out the fixing of the structure, which obliges us to admit some strong assumptions (for example independence between some variables). Our application will relate to the Arabic isolated characters on line recognition using our laboratory database: NOUN. A neural tester proposed for DBN external optimization. The DBN scores and DBN mixed are respectively 70.24% and 62.50%, which lets predict their further development; other approaches taking account time were considered and implemented until obtaining a significant recognition rate 94.79%.

Keywords: Arabic on line character recognition, dynamic Bayesian network, pattern recognition, computer vision

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Authors: Anna Zimoch-Korzycka, Dominika Kulig, Andrzej Jarmoluk

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The aim of this study was to obtain chitooligosaccharides from chitosan with better functional properties using three different enzyme preparations and compare the products of enzymatic hydrolysis. Commercially available cellulase (CL), xylanase (X) and chitosanase (CS) preparations were used to investigate hydrolytic activity on chitosan (CH) with low molecular weight and DD of 75-85%. It has been reported that CL and X have side activities of other enzymes, such as β-glucanase or β-glucosidase. CS enzyme has a foreign activity of chitinase. Each preparation was used in 1000 U of activity and in the same reaction conditions. The degree of deacetylation and molecular weight of chitosan were specified using titration and viscometric methods, respectively. The hydrolytic activity of enzymes preparations on chitosan was monitored by dynamic viscosity measurement. After 4 h reaction with stirring, solutions were filtered and chitosan oligomers were isolated by methanol solution into two fractions: precipitate (A) and supernatant (B). A Fourier-transform infrared spectroscopy was used to characterize the structural changes of chitosan oligomers fractions and initial chitosan. Furthermore, the solubility of lyophilized hydrolytic mixture (C) and two chitooligomers fractions (A, B) of each enzyme hydrolysis was assayed. The antioxidant activity of chitosan oligomers was evaluated as DPPH free radical scavenging activity. The dynamic viscosity measured after addition of enzymes preparation to the chitosan solution decreased dramatically over time in the sample with X in comparison to solution without the enzyme. For mixtures with CL and CS, lower viscosities were also recorded but not as low as the ones with X. A and B fractions were characterized by the most similar viscosity obtained by the xylanase hydrolysis and were 15 mPas and 9 mPas, respectively. Structural changes of chitosan oligomers A, B, C and their differences related with various enzyme preparations used were confirmed. Water solubility of A fractions was not possible to filter and the result was not recorded. Solubility of supernatants was approximately 95% and was higher than hydrolytic mixture. It was observed that the DPPH radical scavenging effect of A, B, C samples is the highest for X products and was approximately 13, 17, 19% respectively. In summary, a mixture of chitooligomers may be useful for the design of edible protective coatings due to the improved biophysical properties.

Keywords: cellulase, xylanase, chitosanase, chitosan, chitooligosaccharides

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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: A. Jomartov, A. Tuleshov, B. Tultaev

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One of the main tasks in the development of textile machinery is to increase the rapidity of automatic looms, and consequently, their productivity. With increasing automatic loom speeds, the dynamic loads on their separate mechanisms and moving joints sharply increase. Dynamic research allows us to determine the weakest mechanisms of the automatic loom. The modern automatic loom consists of a large number of structurally different mechanisms. These are cam, lever, gear, friction and combined cyclic mechanisms. The modern automatic loom contains various mechatronic devices: A device for the automatic removal of faulty weft, electromechanical drive warp yarns, electronic controllers, servos, etc. In the paper, we consider the multibody dynamic model of the automatic loom on the software complex SimulationX. SimulationX is multidisciplinary software for modeling complex physical and technical facilities and systems. The multibody dynamic model of the automatic loom allows consideration of: The transition processes, backlash at the joints and nodes, the force of resistance and electric motor performance.

Keywords: automatic loom, dynamics, model, multibody, SimulationX

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Authors: Makhsud Bobojanov, Dauletbek Rismukhamedov, Furkat Tuychiev, Khusniddin Shamsutdionov

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The article presents the results of experimental study of a two-speed asynchronous motor 4A80B6/4U3 with pole-changing winding on a fan drive VSUN 160x74-0.55-4 in static and dynamic modes. A prototype of a pole-changing Motor was made based on the results of the calculation and the performance and mechanical characteristics of the Motor were removed at the experimental stand, as well as useful capacities and other parameters from both poles were determined. In dynamic mode, the curves of changes of torque and current of the stator were removed by direct start, constant speed operation, by switching of speeds and stopping.

Keywords: two speed motor, pole-changing motor, electric drive of fan, dynamic modes

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Authors: Sara Soltanpour, Adolfo Foriero

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Frost heave is arguably the most problematic adverse phenomenon in cold region areas. Frost heave is a complex process that depends on heat and water transfer. These coupled physical fields generate considerable heave stresses as well as deformations. In the present study, a coupled thermal-hydraulic-mechanical (THM) model using COMSOL Multiphysics in frozen unsaturated soils, such as fine sand, is investigated. Particular attention to the frost heave and temperature distribution, as well as the water migrating during soil freezing, is assessed. The results obtained from the numerical simulations are consistent with the results measured in the full-scale tests conducted by Cold Regions Research and Engineering Laboratory (CRREL).

Keywords: frost heave, numerical simulations, COMSOL software, unsaturated freezing soil

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Authors: Chih-Hua Wu, Bang-Fuh Chen, Keryea Soong

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Midges can move on the surface of the water at speeds of approximately 340 body-lengths/s and can move continuously for >90 min. Their wings periodically scull the sea surface to push water backward and thus generate thrust; their other body parts, including their three pairs of legs, touch the water only occasionally. The aim of this study was to investigate the locomotion mechanism of marine midges with a size of 2 mm and living in shallow reefs in Wanliton, southern Taiwan. We assumed that midges generate lift through two mechanisms: by sculling the surface of seawater to leverage the generated tension for thrust and by retracting their wings to generate aerodynamic lift at a suitable angle of attack. We performed computational fluid dynamic simulations to determine the mechanism of midge locomotion above the surface of the water. The simulations indicated that ground effects are essential and that both the midge trunk and wing tips must be very close to the water surface to produce sufficient lift to keep the midge airborne. Furthermore, a high wing-beat frequency is crucial for the midge to produce sufficient lift during wing retraction. Accordingly, ground effects, forward speed, and high wing-beat frequency are major factors influencing the ability of midges to generate sufficient lift and remain airborne above the water surface.

Keywords: ground effect, water locomotion, CFD, aerodynamic lift

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Authors: Deisy Becerra, Edwar Perez, Nicolas Rios, Miguel Asuaje

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Progressing Cavity Pump (PCP) is a type of positive displacement pump that is being awarded greater importance as capable artificial lift equipment in the heavy oil field. The most commonly PCP used is driven single lobe pump that consists of a single external helical rotor turning eccentrically inside a double internal helical stator. This type of pump was analyzed by the experimental and Computational Fluid Dynamic (CFD) approach from the DCAB031 model located in a closed-loop arrangement. Experimental measurements were taken to determine the pressure rise and flow rate with a flow control valve installed at the outlet of the pump. The flowrate handled was measured by a FLOMEC-OM025 oval gear flowmeter. For each flowrate considered, the pump’s rotational speed and power input were controlled using an Invertek Optidrive E3 frequency driver. Once a steady-state operation was attained, pressure rise measurements were taken with a Sper Scientific wide range digital pressure meter. In this study, water and three Newtonian oils of different viscosities were tested at different rotational speeds. The CFD model implementation was developed on Star- CCM+ using an Overset Mesh that includes the relative motion between rotor and stator, which is one of the main contributions of the present work. The simulations are capable of providing detailed information about the pressure and velocity fields inside the device in laminar and unsteady regimens. The simulations have a good agreement with the experimental data due to Mean Squared Error (MSE) in under 21%, and the Grid Convergence Index (GCI) was calculated for the validation of the mesh, obtaining a value of 2.5%. In this case, three different rotational speeds were evaluated (200, 300, 400 rpm), and it is possible to show a directly proportional relationship between the rotational speed of the rotor and the flow rate calculated. The maximum production rates for the different speeds for water were 3.8 GPM, 4.3 GPM, and 6.1 GPM; also, for the oil tested were 1.8 GPM, 2.5 GPM, 3.8 GPM, respectively. Likewise, an inversely proportional relationship between the viscosity of the fluid and pump performance was observed, since the viscous oils showed the lowest pressure increase and the lowest volumetric flow pumped, with a degradation around of 30% of the pressure rise, between performance curves. Finally, the Productivity Index (PI) remained approximately constant for the different speeds evaluated; however, between fluids exist a diminution due to the viscosity.

Keywords: computational fluid dynamic, CFD, Newtonian fluids, overset mesh, PCP pressure rise

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Authors: Kyeong Hoon Park, Taiji Mazuda

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High damping rubber (HDR) bearings are dissipating devices mainly used in seismic isolation systems and have a great damping performance. Although many studies have been conducted on the dynamic model of HDR bearings, few models can reflect phenomena such as dependency of experienced shear strain on initial history. In order to develop a model that can represent the dependency of experienced shear strain of HDR by Mullins effect, dynamic loading test was conducted using HDR specimen. The reaction of HDR was measured by applying a horizontal vibration using a hybrid actuator under a constant vertical load. Dynamic program analysis was also performed after dynamic loading test. The dynamic model applied in program analysis is a bilinear type double-target model. This model is modified from typical bilinear model. This model can express the nonlinear characteristics related to the initial history of HDR bearings. Based on the dynamic loading test and program analysis results, equivalent stiffness and equivalent damping ratio were calculated to evaluate the mechanical properties of HDR and the feasibility of the bilinear type double-target model was examined.

Keywords: base-isolation, bilinear model, high damping rubber, loading test

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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: B. Chetti, W. A. Crosby

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The work described in this paper is an investigation of the static and dynamic characteristics of two-lobe journal bearings taking into consideration the thermal effects. A thermo-hydrodynamic solution of a finite two-lobe journal bearing is performed by solving the generalized form Reynolds equation with the energy equation, taking into consideration viscosity variation across the film thickness. The static and dynamic characteristics were numerically obtained. The results are evaluated for different values of viscosity-temperature coefficient and Peclet number. The results show that considering the thermal effects in the solution of the two-lobe journal bearing has a marked on the study of its stability.

Keywords: two-lobe bearing, thermal effect, static, dynamic characteristics

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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: 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: Tomoaki Hashimoto

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Model predictive control is a kind of optimal feedback control in which control performance over a finite future is optimized with a performance index that has a moving initial time and a moving terminal time. This paper examines the stability of model predictive control for linear discrete-time systems with additive stochastic disturbances. A sufficient condition for the stability of the closed-loop system with model predictive control is derived by means of a linear matrix inequality. The objective of this paper is to show the results of computational simulations in order to verify the validity of the obtained stability condition.

Keywords: computational simulations, optimal control, predictive control, stochastic systems, discrete-time systems

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Authors: Mohammad Anvari, Helen S. Joyner (Melito)

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Camelina sativa (L.) Crantz is an oilseed crop currently used for the production of biofuels. However, the low price of diesel and gasoline has made camelina an unprofitable crop for farmers, leading to declining camelina production in the US. Hence, the ability to utilize camelina byproduct (defatted meal) after oil extraction would be a pivotal factor for promoting the economic value of the plant. Camelina defatted meal is rich in proteins and polysaccharides. The great diversity in the polysaccharide structural features provides a unique opportunity for use in food formulations as thickeners, gelling agents, emulsifiers, and stabilizers. There is currently a great degree of interest in the study of novel plant polysaccharides, as they can be derived from readily accessible sources and have potential application in a wide range of food formulations. However, there are no published studies on the polysaccharide extracted from camelina meal, and its potential industrial applications remain largely underexploited. Rheological properties are a key functional feature of polysaccharides and are highly dependent on the material composition and molecular structure. Therefore, the objective of this study was to evaluate the rheological properties of the polysaccharide extracted from camelina meal at different conditions to obtain insight on the molecular characteristics of the polysaccharide. Flow and dynamic mechanical behaviors were determined under different temperatures (5-50°C) and concentrations (1-6% w/v). Additionally, the zeta potential of the polysaccharide dispersion was measured at different pHs (2-11) and a biopolymer concentration of 0.05% (w/v). Shear rate sweep data revealed that the camelina polysaccharide displayed shear thinning (pseudoplastic) behavior, which is typical of polymer systems. The polysaccharide dispersion (1% w/v) showed no significant changes in viscosity with temperature, which makes it a promising ingredient in products requiring texture stability over a range of temperatures. However, the viscosity increased significantly with increased concentration, indicating that camelina polysaccharide can be used in food products at different concentrations to produce a range of textures. Dynamic mechanical spectra showed similar trends. The temperature had little effect on viscoelastic moduli. However, moduli were strongly affected by concentration: samples exhibited concentrated solution behavior at low concentrations (1-2% w/v) and weak gel behavior at higher concentrations (4-6% w/v). These rheological properties can be used for designing and modeling of liquid and semisolid products. Zeta potential affects the intensity of molecular interactions and molecular conformation and can alter solubility, stability, and eventually, the functionality of the materials as their environment changes. In this study, the zeta potential value significantly decreased from 0.0 to -62.5 as pH increased from 2 to 11, indicating that pH may affect the functional properties of the polysaccharide. The results obtained in the current study showed that camelina polysaccharide has significant potential for application in various food systems and can be introduced as a novel anionic thickening agent with unique properties.

Keywords: Camelina meal, polysaccharide, rheology, zeta potential

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Authors: Chungkuk Jin, Moohyun Kim, Woo Chul Chung

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This paper presents global performance and dynamic behaviors of a discrete-pontoon-type floating bridge with mooring lines in time domain under wind and wave excitations. The structure is designed for long-distance and deep-water crossing and consists of the girder, columns, pontoons, and mooring lines. Their functionality and behaviors are investigated by using elastic-floater/mooring fully-coupled dynamic simulation computer program. Dynamic wind, first- and second-order wave forces, and current loads are considered as environmental loads. Girder’s dynamic responses and mooring tensions are analyzed under different analysis methods and environmental conditions. Girder’s lateral responses are highly influenced by the second-order wave and wind loads while the first-order wave load mainly influences its vertical responses.

Keywords: floating bridge, mooring line, pontoon, wave excitation

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Authors: Abdellatif Baba

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In order to facilitate medical images analysis by improving their quality and readability, we present in this paper a new dynamic band pass filter as a general and suitable operator for different types of medical images. Our objective is to enrich the details of any treated medical image to make it sufficiently clear enough to give an understood and simplified meaning even for unspecialized people in the medical domain.

Keywords: medical image enhancement, dynamic band pass filter, analysis improvement

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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: Rafal Bryk, Holger Schmidt, Thomas Mull, Ingo Ganzmann, Oliver Herbst

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Prediction of the two-phase water mixture level during fast depressurization of the Reactor Pressure Vessel (RPV) resulting from an accident scenario is an important issue from the view point of the reactor safety. Since the level swell may influence the behavior of some passive safety systems, it has been recognized that an assumption which at the beginning may be considered as a conservative one, not necessary leads to a conservative result. This paper discusses outcomes obtained during simulations of the water dynamics and heat transfer during sudden depressurization of a vessel filled up to a certain level with liquid water under saturation conditions and with the rest of the vessel occupied by saturated steam. In case of the pressure decrease e.g. due to the main steam line break, the liquid water evaporates abruptly, being a reason thereby, of strong transients in the vessel. These transients and the sudden emergence of void in the region occupied at the beginning by liquid, cause elevation of the two-phase mixture. In this work, several models calculating the water collapse and swell levels are presented and validated against experimental data. Each of the models uses different approach to calculate void fraction. The object-oriented models were developed with the Modelica modelling language and the OpenModelica environment. The models represent the RPV of the Integral Test Facility Karlstein (INKA) – a dedicated test rig for simulation of KERENA – a new Boiling Water Reactor design of Framatome. The models are based on dynamic mass and energy equations. They are divided into several dynamic volumes in each of which, the fluid may be single-phase liquid, steam or a two-phase mixture. The heat transfer between the wall of the vessel and the fluid is taken into account. Additional heat flow rate may be applied to the first volume of the vessel in order to simulate the decay heat of the reactor core in a similar manner as it is simulated at INKA. The comparison of the simulations results against the reference data shows a good agreement.

Keywords: boiling water reactor, level swell, Modelica, RPV depressurization, thermal-hydraulics

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Authors: Vaibhav Rana, Nicholas Balaresque

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The 3-cup anemometer is the most commonly used instrument for wind speed measurement and, consequently, for the wind resource assessment. Though the cup anemometer shows accurate measurement under quasi-static conditions, there is uncertainty in the measurement when subjected to field measurement. Sensitivity to the angle of attacks with respect to horizontal plane, dynamic response, and non-linear behavior in calibration due to friction. The presented work aimed to identify the sensitivity of anemometer to non-horizontal flow. The cup anemometer was investigated under low wind speed wind tunnel, first under the static flow direction changes and second under the dynamic direction changes, at a different angle of attacks, under the similar conditions of reference wind tunnel speeds. The cup anemometer response under both conditions was evaluated and compared. The results showed the anemometer under dynamic wind direction changes is highly sensitive compared to static conditions.

Keywords: wind energy, cup anemometer, directional sensitivity, dynamic behavior, wind tunnel

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Authors: G. Tamulevičius, A. Serackis, T. Sledevič, D. Navakauskas

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We consider the biggest challenge in speech recognition – noise reduction. Traditionally detected transient noise pulses are removed with the corrupted speech using pulse models. In this paper we propose to cope with the problem directly in Dynamic Time Warping domain. Bidirectional Dynamic Time Warping algorithm for the recognition of isolated words impacted by transient noise pulses is proposed. It uses simple transient noise pulse detector, employs bidirectional computation of dynamic time warping and directly manipulates with warping results. Experimental investigation with several alternative solutions confirms effectiveness of the proposed algorithm in the reduction of impact of noise on recognition process – 3.9% increase of the noisy speech recognition is achieved.

Keywords: transient noise pulses, noise reduction, dynamic time warping, speech recognition

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Authors: Kun-Peng Jin, Jin Liang, Ti-Jun Xiao

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In this work, we are concerned with the dynamic behaviors of solutions to some coupled systems with infinite memory, which consist of two partial differential equations where only one partial differential equation has damping. Such coupled systems are good mathematical models to describe the deformation and stress characteristics of some viscoelastic materials affected by temperature change, external forces, and other factors. By using the theory of operator semigroups, we give wellposedness results for the Cauchy problem for these coupled systems. Then, with the help of some auxiliary functions and lemmas, which are specially designed for overcoming difficulties in the proof, we show that the solutions of the coupled systems decay to zero in a strong way under a few basic conditions. The results in this dynamic analysis of coupled systems are generalizations of many existing results.

Keywords: dynamic analysis, coupled system, infinite memory, damping.

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Authors: Moustafa Osman Mohammed

Abstract:

This paper introduces Luhmann’s autopoietic social systems starting with the original concept of autopoiesis by biologists and scientists, including the modification of general systems based on socialized medicine. A specific type of autopoietic system is explained in the three existing groups of the ecological phenomena: interaction, social and medical sciences. This hypothesis model, nevertheless, has a nonlinear interaction with its natural environment ‘interactional cycle’ for the exchange of photon energy with molecular without any changes in topology. The external forces in the systems environment might be concomitant with the natural fluctuations’ influence (e.g. radioactive radiation, electromagnetic waves). The cantilever sensor deploys insights to the future chip processor for prevention of social metabolic systems. Thus, the circuits with resonant electric and optical properties are prototyped on board as an intra–chip inter–chip transmission for producing electromagnetic energy approximately ranges from 1.7 mA at 3.3 V to service the detection in locomotion with the least significant power losses. Nowadays, therapeutic systems are assimilated materials from embryonic stem cells to aggregate multiple functions of the vessels nature de-cellular structure for replenishment. While, the interior actuators deploy base-pair complementarity of nucleotides for the symmetric arrangement in particular bacterial nanonetworks of the sequence cycle creating double-stranded DNA strings. The DNA strands must be sequenced, assembled, and decoded in order to reconstruct the original source reliably. The design of exterior actuators have the ability in sensing different variations in the corresponding patterns regarding beat-to-beat heart rate variability (HRV) for spatial autocorrelation of molecular communication, which consists of human electromagnetic, piezoelectric, electrostatic and electrothermal energy to monitor and transfer the dynamic changes of all the cantilevers simultaneously in real-time workspace with high precision. A prototype-enabled dynamic energy sensor has been investigated in the laboratory for inclusion of nanoscale devices in the architecture with a fuzzy logic control for detection of thermal and electrostatic changes with optoelectronic devices to interpret uncertainty associated with signal interference. Ultimately, the controversial aspect of molecular frictional properties is adjusted to each other and forms its unique spatial structure modules for providing the environment mutual contribution in the investigation of mass temperature changes due to pathogenic archival architecture of clusters.

Keywords: autopoiesis, nanoparticles, quantum photonics, portable energy, photonic structure, photodynamic therapeutic system

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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

Procedia PDF Downloads 384