Search results for: Molecular Modeling

Authors: Vyacheslav Furtak, Merja Roivainen, Olga Mirochnichenko, Majid Laassri, Bella Bidzhieva, Tatiana Zagorodnyaya, Vladimir Chizhikov, Konstantin Chumakov

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Molecular epidemiology and environmental surveillance are parts of a rational strategy to control infectious diseases. They have been widely used in the worldwide campaign to eradicate poliomyelitis, which otherwise would be complicated by the inability to rapidly respond to outbreaks and determine sources of the infection. The conventional scheme involves isolation of viruses from patients and the environment, followed by their identification by nucleotide sequences analysis to determine phylogenetic relationships. This is a tedious and time-consuming process that yields definitive results when it may be too late to implement countermeasures. Because of the difficulty of high-throughput full-genome sequencing, most such studies are conducted by sequencing only capsid genes or their parts. Therefore the important information about the contribution of other parts of the genome and inter- and intra-species recombination to viral evolution is not captured. Here we propose a new approach based on the rapid concentration of sewage samples with tangential flow filtration followed by deep sequencing and reconstruction of nucleotide sequences of viruses present in the samples. The entire nucleic acids content of each sample is sequenced, thus preserving in digital format the complete spectrum of viruses. A set of rapid algorithms was developed to separate deep sequence reads into discrete populations corresponding to each virus and assemble them into full-length consensus contigs, as well as to generate a complete profile of sequence heterogeneities in each of them. This provides an effective approach to study molecular epidemiology and evolution of natural viral populations.

Keywords: poliovirus, eradication, environmental surveillance, laboratory diagnosis

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Authors: Mueller Jann, Hoffmann Christian Hugo

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Conventional quantitative risk management in banking is a risk factor of its own, because it rests on assumptions such as independence and availability of data which do not hold when rare events of extreme consequences are involved. There is a growing recognition of the need for alternative risk measures that do not make these assumptions. We propose a novel method for modeling the risk associated with investment products, in particular derivatives, by using a formal language for specifying financial contracts. Expressions in this language are interpreted in the category of values annotated with (a formal representation of) uncertainty. The choice of uncertainty formalism thus becomes a parameter of the model, so it can be adapted to the particular application and it is not constrained to classical probabilities. We demonstrate our approach using a simple logic-based uncertainty model and a case study in which we assess the risk of counter party default in a portfolio of collateralized loans.

Keywords: risk model, uncertainty monad, derivatives, contract algebra

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Authors: Virendra J. Majarikar, Harikrishnan N. Unni

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This paper sets to demonstrate a modeling of electrokinetic mixing employing electroosmotic stationary and time-dependent microchannel using alternate zeta patches on the lower surface of the micromixer in a lab on chip microfluidic device. Electroosmotic flow is amplified using different 2D and 3D model designs with alternate and geometric zeta potential values such as 25, 50, and 100 mV, respectively, to achieve high concentration mixing in the electrokinetically-driven microfluidic system. The enhancement of electrokinetic mixing is studied using Finite Element Modeling, and simulation workflow is accomplished with defined integral steps. It can be observed that the presence of alternate zeta patches can help inducing microvortex flows inside the channel, which in turn can improve mixing efficiency. Fluid flow and concentration fields are simulated by solving Navier-Stokes equation (implying Helmholtz-Smoluchowski slip velocity boundary condition) and Convection-Diffusion equation. The effect of the magnitude of zeta potential, the number of alternate zeta patches, etc. are analysed thoroughly. 2D simulation reveals that there is a cumulative increase in concentration mixing, whereas 3D simulation differs slightly with low zeta potential as that of the 2D model within the T-shaped micromixer for concentration 1 mol/m³ and 0 mol/m³, respectively. Moreover, 2D model results were compared with those of 3D to indicate the importance of the 3D model in a microfluidic design process.

Keywords: COMSOL Multiphysics®, electrokinetic, electroosmotic, microfluidics, zeta potential

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Authors: Abdelsabour G. A. Khaled, Galal A.R. El-Sherbeny, Ahmed M. Hassanein, Gameel M. G. Aly

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Classical methods of identification, based on agronomical characterization, are not always the most accurate way due to the instability of these characteristics under the influence of the different environments. In order to estimate the genetic diversity, molecular markers provided excellent tools. In this study, Genetic variation of nine Egyptian jojoba shrubs was tested using ISSR (inter simple sequences repeats), RAPD (random amplified polymorphic DNA) markers and based on the morphological characterization. The average of the percentage of polymorphism (%P) ranged between 58.17% and 74.07% for ISSR and RAPD markers, respectively. The range of genetic similarity percents among shrubs based on ISSR and RAPD markers were from 82.9 to 97.9% and from 85.5 to 97.8%, respectively. The average of PIC (polymorphism information content) values were 0.19 (ISSR) and 0.24 (RAPD). In the present study, RAPD markers were more efficient than the ISSR markers. Where the RAPD technique exhibited higher marker index (MI) average (1.26) compared to ISSR one (1.11). There was an insignificant correlation between the ISSR and RAPD data (0.076, P > 0.05). The dendrogram constructed by the combined RAPD and ISSR data gave a relatively different clustering pattern.

Keywords: correlation, molecular markers, polymorphism, marker index

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Authors: Samantha Shallop, Hakinya Karra, Tytus Bernas, Gladys Shaw, Gretchen Neigh, Jeffrey Dupree, Mathula Thangarajh

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Abnormal neuronal homeostasis is considered a structural correlate of cognitive deficits in Duchenne Muscular Dystrophy. Neurons are highly polarized cells with multiple dendrites but a single axon. Trafficking of cellular organelles are highly regulated, with the cargo in the somatodendritic region of the neuron not permitted to enter the axonal compartment. We investigated the molecular mechanisms that regular organelle trafficking in neurons using a multimodal approach, including high-resolution structural illumination, proteomics, immunohistochemistry, and computational modeling. We investigated the expression of ankyrin-G, the master regulator controlling neuronal polarity. The expression of ankyrin G and the morphology of the axon initial segment was profoundly abnormal in the CA1 hippocampal neurons in the mdx52 animal model of DMD. Ankyrin-G colocalized with kinesin KIF5a, the anterograde protein transporter, with higher levels in older mdx52 mice than younger mdx52 mice. These results suggest that the functional trafficking from the somatodendritic compartment is abnormal. Our data suggests that dystrophin deficiency compromised neuronal homeostasis via ankyrin-G-based mechanisms.

Keywords: neurons, axonal transport, duchenne muscular dystrophy, organelle transport

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Authors: Felix U. Asoiro, Kingsley O. Anyichie, Meshack I. Simeon, Chinenye E. Azuka

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The work was aimed at studying the effects of microwave drying (450 W) and hot air oven drying on the drying kinetics and physico-functional properties of yams and cocoyams species. The yams and cocoyams were cut into chips of thicknesses of 3mm, 5mm, 7mm, 9mm, and 11mm. The drying characteristics of yam and cocoyam chips were investigated under microwave drying and hot air oven temperatures (50oC – 90oC). Drying methods, temperature, and thickness had a significant effect on the drying characteristics and physico-functional properties of yam and cocoyam. The result of the experiment showed that an increase in the temperature increased the drying time. The result also showed that the microwave drying method took lesser time to dry the samples than the hot air oven drying method. The iodine affinity of starch for yam was higher than that of cocoyam for the microwaved dried samples over those of hot air oven-dried samples. The results of the analysis would be useful in modeling the drying behavior of yams and cocoyams under different drying methods. It could also be useful in the improvement of shelf life for yams and cocoyams as well as designs of efficient systems for drying, handling, storage, packaging, processing, and transportation of yams and cocoyams.

Keywords: coco yam, drying, microwave, modeling, energy consumption, iodine affinity, drying ate

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Authors: Nur Zahidah Rozaki, Desmond Ang Teck Chye

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Environment-friendly polymeric plasticisers for poly(vinyl chloride), PVC were synthesised using palm oil as the main raw material. The synthesis comprised of 2 steps: (i) transesterification of palm oil, followed by (ii) polycondensation between the products of transesterification with diacids. The synthesis involves four different formulations to produce plasticisers with different average molecular weight. Chemical structures of the plasticiser were studied using FTIR (Fourier-Transformed Infra-Red) and 1H-NMR (Proton-Nuclear Magnetic Resonance).The molecular weights of these palm oil-based polymers were obtained using GPC (Gel Permeation Chromatography). PVC was plasticised with the polymeric plasticisers through solvent casting technique using tetrahydrofuran, THF as the mutual solvent. Some of the tests conducted to evaluate the effectiveness of the plasticiser in the PVC film including thermal stability test using thermogravimetric analyser (TGA), differential scanning calorimetry (DSC) analysis to determine the glass transition temperature, Tg, and mechanical test to determine tensile strength, modulus and elongation at break of plasticised PVC using standard test method ASTM D882.

Keywords: alkyd, palm oil, plasticiser, pvc

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Authors: Csaba Tóth, Éva Lakatos, László Pethő, Seoyoung Cho

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The temperature effect on asphalt pavement structure is a crucial factor at the design stage. In this paper, by applying the German guidelines for temperature along the asphalt depth is estimated. The aim is to consider temperature profiles in different seasons in numerical modelling. The model is built with an elastic and isotropic solid element with 19 subdivisions of asphalt layers to reflect the temperature variation. Comparison with the simple three-layer pavement system (asphalt layers, base, and subgrade layers) will be followed to see the difference in result without temperature variation along with the depth. Finally, the fatigue life calculation was checked to prove the validity of the methodology of considering the temperature in the numerical modelling.

Keywords: temperature profile, flexible pavement modeling, finite element method, temperature modeling

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Authors: Sergey M. Karabanov, Dmitry V. Suvorov, Dmitry Yu. Tarabrin

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The operating principle of magnetically controlled microelectromechanical system (MEMS) switches is based on controlling the beam movement under the influence of a magnetic field. Currently, there is a MEMS switch design with a flexible ferromagnetic electrode in the form of a fixed-terminal beam, with an electrode fastened on a straight or cranked anchor. The basic performance characteristics of magnetically controlled MEMS switches (service life, sensitivity, contact resistance, fast response) are largely determined by the flexible electrode design. To ensure the stable and controlled motion of the flexible electrode, it is necessary to provide the optimal design of a flexible electrode.

Keywords: flexible electrode, magnetically controlled MEMS, mathematical modeling, mechanical stress

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Authors: P. Charvin, R. Bourrou, F. Lemont, C. Lafon, A. Russello

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For nuclear waste treatment and confinement, a specific IN-CAN melting module based on low-frequency induction heating have been designed. The frequency of 50Hz has been chosen to improve penetration length through metal. In this design, the liquid metal, strongly stirred by electromagnetic effects, presents shape of a dome caused by strong Laplace forces developing in the bulk of bath. Because of a lower density, the glass phase is located above the metal phase and is heated and stirred by metal through interface. Electric parameters (Intensity, frequency) give precious information about metal load and composition (resistivity of alloy) through impedance modification. Then, power supply can be adapted to energy transfer efficiency for suitable process supervision. Modeling of this system allows prediction of metal dome shape (in agreement with experimental measurement with a specific device), glass and metal velocity, heat and motion transfer through interface. MHD modeling is achieved with COMSOL and Fluent. First, a simplified model is used to obtain the shape of the metal dome. Then the shape is fixed to calculate the fluid flow and the thermal part.

Keywords: electromagnetic stirring, induction heating, interface modeling, metal load

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Authors: Mohamed Rabhi, Kouider Halim Benrahou

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The rheological properties of the carbonyl-methylcellulose (CMC), of different concentrations (25000, 50000, 60000, 80000 and 100000 ppm) and different temperatures were studied. We found that the rheological behavior of all CMC solutions presents a pseudo-plastic behavior, it follows the model of Ostwald-de Waele. The objective of this work is the modeling of flow by the CMC Cross model. The Cross model gives us the variation of the viscosity according to the shear rate. This model allowed us to adjust more clearly the rheological characteristics of CMC solutions. A comparison between the Cross model and the model of Ostwald was made. Cross the model fitting parameters were determined by a numerical simulation to make an approach between the experimental curve and those given by the two models. Our study has shown that the model of Cross, describes well the flow of "CMC" for low concentrations.

Keywords: CMC, rheological modeling, Ostwald model, cross model, viscosity

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Authors: Shilpi, Indu Gaur, Neha Bhadauria, Susmita Goswami, Prabir K. Paul

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Cultivation and consumption of organically grown fruits and vegetables have increased by several folds. However, the presence of Human Enteric Pathogens on the surface of organically grown vegetables causing Gastro-intestinal diseases, are most likely due to contaminated water and fecal matter of farm animals. Human Enteric Pathogens are adapted to colonize the human gut, and also colonize plant surface. Microbes on plant surface communicate with each other to establish quorum sensing. The cross talk study is important because the enteric pathogens on phylloplane have been reported to mask the beneficial resident bacteria of plant. In the present study, HEPs and bacterial colonizers were identified using 16s rRNA sequencing. Microbial colonization patterns after interaction between Human Enteric Pathogens and natural bacterial residents on tomato phylloplane was studied. Tomato plants raised under aseptic conditions were inoculated with a mixture of Serratia fonticola and Klebsiella pneumoniae. The molecules involved in cross-talk between Human Enteric Pathogens and regular bacterial colonizers were isolated and identified using molecular techniques and HPLC. The colonization pattern was studied by leaf imprint method after 48 hours of incubation. The associated protein-protein interaction in the host cytoplasm was studied by use of crosslinkers. From treated leaves the crosstalk molecules and interaction proteins were separated on 1D SDS-PAGE and analyzed by MALDI-TOF-TOF analysis. The study is critical in understanding the molecular aspects of HEP’s adaption to phylloplane. The study revealed human enteric pathogens aggressively interact among themselves and resident bacteria. HEPs induced establishment of a signaling cascade through protein-protein interaction in the host cytoplasm. The study revealed that the adaptation of Human Enteric Pathogens on phylloplane of Solanum lycopersicum involves the establishment of complex molecular interaction between the microbe and the host including microbe-microbe interaction leading to an establishment of quorum sensing. The outcome will help in minimizing the HEP load on fresh farm produce, thereby curtailing incidences of food-borne diseases.

Keywords: crosslinkers, human enteric pathogens (HEPs), phylloplane, quorum sensing

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Authors: Sang Hun Park, Moung Young Lee, Su Min Yu, Hyun Sang Jo, Ji Hyeon Kim, Chul Gyu Song

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A near-infrared light source used as a light source in the fluorescence imaging system is suitable for use in real-time during the operation since it has no interference in surgical vision. However, fluorescence images do not have depth information. In this paper, we configured the device with the research on molecular imaging systems for monitoring thrombus imaging using fluorescence and photoacoustic. Fluorescence imaging was performed using a phantom experiment in order to search the exact location, and the Photoacoustic image was in order to detect the depth. Fluorescence image obtained when evaluated through current phantom experiments when the concentration of the contrast agent is 25μg / ml, it was confirmed that it looked sharper. The phantom experiment is has shown the possibility with the fluorescence image and photoacoustic image using an indocyanine green contrast agent. For early diagnosis of cardiovascular diseases, more active research with the fusion of different molecular imaging devices is required.

Keywords: fluorescence, photoacoustic, indocyanine green, carotid artery

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Authors: Sh. Gofurov, O. Ismailova, U. Makhmanov, A. Kokhkharov

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The refractometric method has been used to determine optical properties of concentration features of aqueous solutions of ethanol, tetrahydrofuran and dimethylformamide at the room temperature. Changes in dielectric permittivity of aqueous solutions of ethanol, tetrahydrofuran and dimethylformamide in a wide range of concentrations (0÷1.0 molar fraction) have been studied using molecular dynamics method. The curves depending on the concentration of experimental data on excess refractive indices and excess dielectric permittivity were compared. It has been shown that stable heteromolecular complexes in binary solutions are formed in the concentration range of 0.3÷0.4 mole fractions. The real and complex part of dielectric permittivity was obtained from dipole-dipole autocorrelation functions of molecules. At the concentrations of C = 0.3 / 0.4 m.f. the heteromolecular structures with hydrogen bonds are formed. This is confirmed by the extremum values of excessive dielectric permittivity and excessive refractive index of aqueous solutions.

Keywords: refractometric method, aqueous solution, molecular dynamics, dielectric constant

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Authors: H. Meddah, M. Berediaf-Bourahla, B. El-Djouzi, N. Bourahla

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Shear walls made of cold formed steel are used as lateral force resisting components in residential and low-rise commercial and industrial constructions. The seismic design analysis of such structures is often complex due to the slenderness of members and their instability prevalence. In this context, a simplified modeling technique across the panel is proposed by using the finite element method. The approach is based on idealizing the whole panel by a nonlinear shear link element which reflects its shear behavior connected to rigid body elements which transmit the forces to the end elements (studs) that resist the tension and the compression. The numerical model of the shear wall panel was subjected to cyclic loads in order to evaluate the seismic performance of the structure in terms of lateral displacement and energy dissipation capacity. In order to validate this model, the numerical results were compared with those from literature tests. This modeling technique is particularly useful for the design of cold formed steel structures where the shear forces in each panel and the axial forces in the studs can be obtained using spectrum analysis.

Keywords: cold-formed steel, cyclic loading, modeling technique, nonlinear analysis, shear wall panel

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Authors: Barzin Rajabloo, Martin Desilets

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First, an electrochemical model for the reduction of CO₂ into CH₃OH is developed in which mass and charge transfer, reactions at the surface of the electrodes and fluid flow of the electrolyte are considered. This mathematical model is developed in COMSOL Multiphysics® where both secondary and tertiary current distribution interfaces are coupled to consider concentrations and potentials inside different parts of the cell. Constant reaction rates are assumed as the fitted parameters to minimize the error between experimental data and modeling results. The model is validated through a comparison with experimental data in terms of faradaic efficiency for production of CH₃OH, the current density in different applied cathode potentials as well as current density in different electrolyte flow rates. The comparison between model outputs and experimental measurements shows a good agreement. The model indicates the higher hydrogen evolution in comparison with CH₃OH production as well as mass transfer limitation caused by CO₂ concentration, which are consistent with findings in the literature. After validating the model, in the second part of the study, some design parameters of the cell, such as cathode geometry and catholyte/anolyte channel widths, are modified to reach better performance and higher faradaic efficiency of methanol production.

Keywords: carbon dioxide, electrochemical reduction, methanol, modeling

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: Pratibha Srivastava, Ayyamperumal Jeyaprakash, Gary Steck

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Exotic, invasive tephritid fruit flies (Diptera: Tephritidae) are a major concern to fruit and vegetable production in the USA. Timely detection and identification of these agricultural pests facilitate the possibility of eradication from newly invaded areas. They spread primarily as larvae in infested fruits carried in commerce or personal baggage. Identification of larval stages to species level is difficult but necessary to determine pest loads and their pathways into the USA. The main focus of this study is the New World genus, Anastrepha. Many of its constituent taxa are pests of major economic importance. This study is significant for national quarantine use, as morphological diagnostics to separate larvae of the various members remain poorly developed. Elongation factor 1 alpha sequences were amplified from Anastrepha fraterculus specimens collected from South America (Ecuador and Peru). Phylogenetic analysis was performed to characterize the Anastrepha fraterculus complex at a molecular level.

Keywords: anastrepha, diptera, elongation factor, fruit fly

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Authors: Sofiane Bendoukha, Daniel Moldt, Hayat Bendoukha

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Workflow concepts are essential for the development of remote sensing applications. They can help users to manage and process satellite data and execute scientific experiments on distributed resources. The objective of this paper is to introduce an approach for the specification and the execution of complex scientific workflows in Cloud-like environments. The approach strives to support scientists during the modeling, the deployment and the monitoring of their workflows. This work takes advantage from Petri nets and more pointedly the so-called reference nets formalism, which provides a robust modeling/implementation technique. RENEWGRASS is a tool that we implemented and integrated into the Petri nets editor and simulator RENEW. It provides an easy way to support not experienced scientists during the specification of their workflows. It allows both modeling and enactment of image processing workflows from the remote sensing domain. Our case study is related to the implementation of vegetation indecies. We have implemented the Normalized Differences Vegetation Index (NDVI) workflow. Additionally, we explore the integration possibilities of the Cloud technology as a supplementary layer for the deployment of the current implementation. For this purpose, we discuss migration patterns of data and applications and propose an architecture.

Keywords: cloud computing, scientific workflows, petri nets, RENEWGRASS

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Authors: Abhishek Kumar Gupta

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Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

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Authors: Farhad Alizadeh, Alireza Faregh Gharamaleki, Mojtaba Jalilzadeh, Houshang Gholami, Ali Akhoundzadeh

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This study presented hybrid pre-processing approach along with a conceptual model to enhance the accuracy of river discharge prediction. In order to achieve this goal, Ensemble Empirical Mode Decomposition algorithm (EEMD), Discrete Wavelet Transform (DWT) and Mutual Information (MI) were employed as a hybrid pre-processing approach conjugated to Least Square Support Vector Machine (LSSVM). A conceptual strategy namely multi-station model was developed to forecast the Souris River discharge more accurately. The strategy used herein was capable of covering uncertainties and complexities of river discharge modeling. DWT and EEMD was coupled, and the feature selection was performed for decomposed sub-series using MI to be employed in multi-station model. In the proposed feature selection method, some useless sub-series were omitted to achieve better performance. Results approved efficiency of the proposed DWT-EEMD-MI approach to improve accuracy of multi-station modeling strategies.

Keywords: river stage-discharge process, LSSVM, discrete wavelet transform, Ensemble Empirical Decomposition Mode, multi-station modeling

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Authors: Shahrokh Barati

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In this paper, we introduced AIDS disease at first, then proposed dynamic model illustrate its progress, after expression of a short history of nonlinear modeling by polynomial phasing systems, we considered the stability conditions of the systems, which contained a huge amount of researches in order to modeling and control of AIDS in dynamic nonlinear form, in this approach using a frame work of control any polynomial phasing modeling system which have been generalized by part of phasing model of T-S, in order to control the system in better way, the stability conditions were achieved based on polynomial functions, then we focused to design the appropriate controller, firstly we considered the equilibrium points of system and their conditions and in order to examine changes in the parameters, we presented polynomial phase model that was the generalized approach rather than previous Takagi Sugeno models, then with using case we evaluated the equations in both open loop and close loop and with helping the controlling feedback, the close loop equations of system were calculated, to simulate nonlinear model of AIDS disease, we used polynomial phasing controller output that was capable to make the parameters of a nonlinear system to follow a sustainable reference model properly.

Keywords: polynomial fuzzy, AIDS, nonlinear AIDS model, fuzzy control systems

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Authors: Jiahui Song

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The use of very high electric fields (~ 100kV/cm or higher) with pulse durations in the nanosecond range has been a recent development. The electric pulses have been used as tools to generate electroporation which has many biomedical applications. Most of the studies of electroporation have ignored possible thermal effects because of the small duration of the applied voltage pulses. However, it has been predicted membrane temperature gradients ranging from 0.2×109 to 109 K/m. This research focuses on thermal gradients that drives for electroporative enhancements, even though the actual temperature values might not have changed appreciably from their equilibrium levels. The dynamics of pore formation with the application of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. Different temperatures are assigned to various regions to simulate the appropriate temperature gradients. The GROMACS provides the force fields for the lipid membranes, which is taken to comprise of dipalmitoyl-phosphatidyl-choline (DPPC) molecules. The water model mimicks the aqueous environment surrounding the membrane. Velocities of water and membrane molecules are generated randomly at each simulation run according to a Maxwellian distribution. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. MD simulation shows no pore is formed in a 10-ns snapshot for a DPPC membrane set at a uniform temperature of 295 K after a 0.4 V/nm electric field is applied. A nano-sized pore is clearly seen in a 10-ns snapshot on the same geometry but with the top and bottom membrane surfaces kept at temperatures of 300 and 295 K, respectively. For the same applied electric field, the formation of nanopores is clearly demonstrated, but only in the presence of a temperature gradient. MD simulation results show enhanced electroporative effects arising from thermal gradients. The study suggests the temperature gradient is a secondary driver, with the electric field being the primary cause for electroporation.

Keywords: nanosecond, electroporation, thermal effects, molecular dynamics

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Authors: Rafal Sochaczewski, Ksenia Siadkowska, Tytus Tulwin

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The paper describes the modeling of a fuel injector for common rail systems. A one-dimensional model of a solenoid-valve-controlled injector with Valve Closes Orifice (VCO) spray was modelled in the AVL Hydsim. This model shows the dynamic phenomena that occur in the injector. The accuracy of the calibration, based on a regulation of the parameters of the control valve and the nozzle needle lift, was verified by comparing the numerical results of injector flow rate. Our model is capable of a precise simulation of injector operating parameters in relation to injection time and fuel pressure in a fuel rail. As a result, there were made characteristics of the injector flow rate and backflow.

Keywords: common rail, diesel engine, fuel injector, modeling

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Authors: S. Srinivasan, E. Cretu

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The information flow (e.g. block-diagram or signal flow graph) paradigm for the design and simulation of Microelectromechanical (MEMS)-based systems allows to model MEMS devices using causal transfer functions easily, and interface them with electronic subsystems for fast system-level explorations of design alternatives and optimization. Nevertheless, the physical bi-directional coupling between different energy domains is not easily captured in causal signal flow modeling. Moreover, models of fundamental components acting as building blocks (e.g. gap-varying MEMS capacitor structures) depend not only on the component, but also on the specific excitation mode (e.g. voltage or charge-actuation). In contrast, the energy flow modeling paradigm in terms of generalized across-through variables offers an acausal perspective, separating clearly the physical model from the boundary conditions. This promotes reusability and the use of primitive physical models for assembling MEMS devices from primitive structures, based on the interconnection topology in generalized circuits. The physical modeling capabilities of Simscape have been used in the present work in order to develop a MEMS library containing parameterized fundamental building blocks (area and gap-varying MEMS capacitors, nonlinear springs, displacement stoppers, etc.) for the design, simulation and optimization of MEMS inertial sensors. The models capture both the nonlinear electromechanical interactions and geometrical nonlinearities and can be used for both small and large signal analyses, including the numerical computation of pull-in voltages (stability loss). Simscape behavioral modeling language was used for the implementation of reduced-order macro models, that present the advantage of a seamless interface with Simulink blocks, for creating hybrid information/energy flow system models. Test bench simulations of the library models compare favorably with both analytical results and with more in-depth finite element simulations performed in ANSYS. Separate MEMS-electronic integration tests were done on closed-loop MEMS accelerometers, where Simscape was used for modeling the MEMS device and Simulink for the electronic subsystem.

Keywords: across-through variables, electromechanical coupling, energy flow, information flow, Matlab/Simulink, MEMS, nonlinear, pull-in instability, reduced order macro models, Simscape

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Authors: Abdelatif Gadoum, Djilali Benyoucef, Mouloudj Hadj, Alla Eddine Toubal Maamar, Mohamed Habib Allah Lahoual

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Hydrogen occurs naturally in the form of chemical compounds, most often in water and hydrocarbons. The main objective of this study is 2D modeling of hydrogen production in inductively coupled plasma in methane at low pressure. In the present model, we include the motions and the collisions of both neutral and charged particles by considering 19 species (i.e in total ; neutrals, radicals, ions, and electrons), and more than 120 reactions (electron impact with methane, neutral-neutral, neutral-ions and surface reactions). The results show that the rate conversion of methane reach 90% and the hydrogen production is about 30%.

Keywords: hydrogen production, inductively coupled plasma, fluid model, methane plasma

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Authors: Sang-Keun Moon, Hong-Rok Lim, Jin-O Kim

Abstract:

This paper presents a Power Quality (PQ) modeling and filtering processes for the distribution system disturbances using recognition learning methods. Typical PQ waveforms with mathematical applications and gathered field data are applied to the proposed models. The objective of this paper is analyzing PQ data with respect to monitoring, discriminating, and evaluating the waveform of power disturbances to ensure the system preventative system failure protections and complex system problem estimations. Examined signal filtering techniques are used for the field waveform noises and feature extractions. Using extraction and learning classification techniques, the efficiency was verified for the recognition of the PQ disturbances with focusing on interactive modeling methods in this paper. The waveform of selected 8 disturbances is modeled with randomized parameters of IEEE 1159 PQ ranges. The range, parameters, and weights are updated regarding field waveform obtained. Along with voltages, currents have same process to obtain the waveform features as the voltage apart from some of ratings and filters. Changing loads are causing the distortion in the voltage waveform due to the drawing of the different patterns of current variation. In the conclusion, PQ disturbances in the voltage and current waveforms indicate different types of patterns of variations and disturbance, and a modified technique based on the symmetrical components in time domain was proposed in this paper for the PQ disturbances detection and then classification. Our method is based on the fact that obtained waveforms from suggested trigger conditions contain potential information for abnormality detections. The extracted features are sequentially applied to estimation and recognition learning modules for further studies.

Keywords: power quality recognition, PQ modeling, waveform feature extraction, disturbance trigger condition, PQ signal filtering

Procedia PDF Downloads 186

Authors: M. Abdallah

Abstract:

Urban development requires deep excavations near buildings and other structures. Deep excavation has become more a necessity for better utilization of space as the population of the world has dramatically increased. In Lebanon, some urban areas are very crowded and lack spaces for new buildings and underground projects, which makes the usage of underground space indispensable. In this paper, a numerical modeling is performed using the finite element method to study the deep excavation-diaphragm wall soil-structure interaction in the case of nonlinear soil behavior. The study is focused on a comparison of the results obtained using different support systems. Furthermore, a parametric study is performed according to the remoteness of the structure.

Keywords: deep excavation, ground anchors, interaction soil-structure, struts

Procedia PDF Downloads 414

Authors: F. Ambreen, A.Naheed

Abstract:

Osteoarthritis (OA) is a degenerative disorder affecting millions of people worldwide. Nitric oxide (NO) was found to play a catabolic role in the development of osteoarthritis. It is a toxic free radical gas generated during the metabolism of L-arginine by the enzyme Nitric oxide synthase (NOS). Inducible Nitric Oxide Synthase (iNOS) is one of the isoform of NOS, and its overexpression leads to the excessive formation of NO that results in pathophysiological joint conditions. Several synthetic anti-inflammatory drugs and inhibitors are present to date, but all showed side effects and complications. Therefore, the pursuit of natural disease-modifying drugs remains a top priority. Curcumin is an active component of turmeric, and the past few decades have witnessed intense research devoted to the antioxidant and anti-inflammatory properties of curcumin. The present study focused on curcumin and its derivatives in the search for new iNOS inhibitors for the treatment of osteoarthritis. We conducted a molecular docking study on curcumin and its four derivatives; cyclocurcumin, tetrahydrocurcumin, demethoxycurcumin and curcumin monoglucoside with iNOS using CLC Drug discovery work bench 3.02. We selected two co-crystallized ligands for this study; tetrahydrobiopterin and N-omega-propyl-L-arginine present in complex with the enzyme iNOS. Results showed the best binding affinity of N-omega-propyl-L-arginine with cyclocurcumin and curcumin monoglucoside that exhibit binding energies of -65.2 kcal/mol and -68 kcal/mol respectively. Whereas with tetrahydrobiopterin, best binding scores of -64.7 kcal/mol and -62.2 kcal/mol were found with tetrahydrocurcumin and demethoxycurcumin respectively. This information could open doors of research for the designing of novel drugs using herbs such as curcumin for the treatment of inflammatory joint diseases.

Keywords: curcumin, iNOS, molecular docking, osteoarthritis

Procedia PDF Downloads 129

Authors: Mohammad Nadeem, Haider Banka, R. Venugopal

Abstract:

Granulation or agglomeration is a size enlargement process to transform the fine particulates into larger aggregates since the fine size of available materials and minerals poses difficulty in their utilization. Though a long list of methods is available in the literature for the modeling of granulation process to facilitate the in-depth understanding and interpretation of the system, there is still scope of improvements using novel tools and techniques. Intelligent techniques, such as artificial neural network, fuzzy logic, self-organizing map, support vector machine and others, have emerged as compelling alternatives for dealing with imprecision and complex non-linearity of the systems. The present study tries to review the applications of intelligent techniques in the modeling of size enlargement process for fine materials.

Keywords: fine material, granulation, intelligent technique, modelling

Procedia PDF Downloads 374