Search results for: molecular modeling

Authors: Oscar Corredor, Alexander Guzman, Adan Leon

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Density is a bulk physical property that indicates the quality of a petroleum fraction. It is also a useful property to estimate various physicochemical properties of fraction and petroleum fluids; however, the determination of density of extra heavy residual (EHR) fractions by standard methodologies, (ASTM D70) shows limitations for samples with higher densities than 1.0879 g/cm3. For this reason, a dilution methodology was developed in order to determinate density for those particular fractions, 87 (EHR) fractions were obtained as products of the fractionation of Colombian typical Vacuum Distillation Residual Fractions using molecular distillation (MD) and extraction with Solvent N-hexane in Supercritical Conditions (SFEF) pilot plants. The proposed methodology showed reliable results that can be demonstrated with the standard deviation of repeatability and reproducibility values of 0.0031 and 0.0061 g/ml respectively. In the same way, it was possible to determine densities in fractions EHR up to 1.1647g/cm3 and °API values obtained were ten times less than the water reference value.

Keywords: API, density, vacuum residual, molecular distillation, supercritical fluid extraction

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Authors: Leal Leonardo, Pires Carlos Augusto de Moraes, Casiraghi Magela

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In this work were realized the modeling and simulation of the catalytic reformer process, of ample form, considering all the equipment that influence the operation performance. Considered it a semi-regenerative reformer, with four reactors in series intercalated with four furnaces, two heat exchanges, one product separator and one recycle compressor. A simplified reactional system was considered, involving only ten chemical compounds related through five reactions. The considered process was the applied to aromatics production (benzene, toluene, and xylene). The models developed to diverse equipment were interconnecting in a simulator that consists of a computer program elaborate in FORTRAN 77. The simulation of the global model representative of reformer unity achieved results that are compatibles with the literature ones. It was then possible to study the effects of operational variables in the products concentration and in the performance of the unity equipment.

Keywords: catalytic reforming, modeling, simulation, petrochemical engineering

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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: Shagufta Tabassum

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The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. In this paper, we discuss the basic calibration and normalization procedure for time-domain reflectometry measurements. Our approach is to explain the different types of error occur during TDR measurements and how these errors can be eliminated or minimized.

Keywords: time domain reflectometry measurement techinque, cable and connector loss, oscilloscope loss, and normalization technique

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Authors: Nisha Prakash, Kritika Anand, Arun Barvat, Prabir Pal, Sonachand Adhikari, Suraj P. Khanna

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Group-III nitride semiconductors (GaN, AlN, InN and their ternary and quaternary compounds) have attracted a great deal of attention for the development of high-performance Ultraviolet (UV) photodetectors. Any midgap defect states in the epitaxial grown film have a direct influence on the photodetectors responsivity. The proportion of the midgap defect states can be controlled by the growth parameters. To study this we have grown high quality epitaxial GaN films on MOCVD- grown GaN template using plasma-assisted molecular beam epitaxy (PAMBE) with different growth parameters. Optical and electrical properties of the films were characterized by room temperature photoluminescence and photoconductivity measurements, respectively. The observed persistent photoconductivity behaviour is proportional to the yellow luminescence (YL) and the absolute responsivity has been found to decrease with decreasing YL. The results will be discussed in more detail later.

Keywords: gallium nitride, plasma-assisted molecular beam epitaxy, photoluminescence, photoconductivity, persistent photoconductivity, yellow luminescence

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: B. S.Akhmetov, S. T. Akhmetova, D. N. Nadeyev, V. Yu. Yegorov, V. V. Smogoonov

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Estimated probabilities of errors of the first and second kind for nonideal biometrics-neural transducers 256 outputs, the construction of nomograms based error probability of 'own' and 'alien' from the mathematical expectation and standard deviation of the normalized measures Hamming.

Keywords: modeling, errors, probability, biometrics, neural network, authentication

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Authors: Xiaoqin Wang, Li Yin

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Background and purpose: In many practices, one estimates causal effects arising from a complex stochastic process, where a sequence of treatments are assigned to influence a certain outcome of interest, and there exist time-dependent covariates between treatments. When covariates are plentiful and/or continuous, statistical modeling is needed to reduce the huge dimensionality of the problem and allow for the estimation of causal effects. Recently, Wang and Yin (Annals of statistics, 2020) derived a new general formula, which expresses these causal effects in terms of the point effects of treatments in single-point causal inference. As a result, it is possible to conduct the modeling via point effects. The purpose of the work is to study the modeling of these causal effects via point effects. Challenges and solutions: The time-dependent covariates often have influences from earlier treatments as well as on subsequent treatments. Consequently, the standard parameters – i.e., the mean of the outcome given all treatments and covariates-- are essentially all different (null paradox). Furthermore, the dimension of the parameters is huge (curse of dimensionality). Therefore, it can be difficult to conduct the modeling in terms of standard parameters. Instead of standard parameters, we have use point effects of treatments to develop likelihood-based parametric approach to the modeling of these causal effects and are able to model the causal effects of a sequence of treatments by modeling a small number of point effects of individual treatment Achievements: We are able to conduct the modeling of the causal effects from a sequence of treatments in the familiar framework of single-point causal inference. The simulation shows that our method achieves not only an unbiased estimate for the causal effect but also the nominal level of type I error and a low level of type II error for the hypothesis testing. We have applied this method to a longitudinal study of COVID-19 mortality among Scandinavian countries and found that the Swedish approach performed far worse than the other countries' approach for COVID-19 mortality and the poor performance was largely due to its early measure during the initial period of the pandemic.

Keywords: causal effect, point effect, statistical modelling, sequential causal inference

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Authors: Maryam Safrai, Tewfik Mahdi

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This article presents the stochastic modeling of the Richelieu River flood in Quebec, Canada, occurred in the spring of 2011. With the aid of the one-dimensional Watershed Modeling System (WMS (v.10.1) and HEC-RAS (v.4.1) as a flood simulator, the delineation of the probabilistic flooded areas was considered. Based on the Monte Carlo method, WMS (v.10.1) delineated the probabilistic flooded areas with corresponding occurrence percentages. Furthermore, results of this one-dimensional model were compared with the results of two-dimensional model (SRH-2D) for the evaluation of efficiency and precision of each applied model. Based on this comparison, computational process in two-dimensional model is longer and more complicated versus brief one-dimensional one. Although, two-dimensional models are more accurate than one-dimensional method, but according to existing modellers, delineation of probabilistic flooded areas based on Monte Carlo method is achievable via one-dimensional modeler. The applied software in this case study greatly responded to verify the research objectives. As a result, flood risk maps of the Richelieu River with the two applied models (1d, 2d) could elucidate the flood risk factors in hydrological, hydraulic, and managerial terms.

Keywords: flood modeling, HEC-RAS, model comparison, Monte Carlo simulation, probabilistic flooded area, SRH-2D, WMS

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Authors: Neslihan Sahin Celik, Ali Eraslan

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As a result of PISA (Program for International Student Assessments) survey that tests how well students can apply the knowledge and skills they have learned at school to real-life challenges, the new and redesigned mathematics education programs in many countries emphasize the necessity for the students to face complex and multifaceted problem situations and gain experience in this sense allowing them to develop new skills and mathematical thinking to prepare them for their future life after school. At this point, mathematical models and modeling approaches can be utilized in the analysis of complex problems which represent real-life situations in which students can actively participate. In particular, model eliciting activities that bring about situations which allow the students to create solutions to problems and which involve mathematical modeling must be used right from primary school years, allowing them to face such complex, real-life situations from early childhood period. A qualitative study was conducted in a university foundation primary school in the city center of a big province in 2013-2014 academic years. The participants were 4th grade students in a primary school. After a four-week preliminary study applied to a fourth-grade classroom, three students included in the focus group were selected using criterion sampling technique. A focus group of three students was videotaped as they worked on the Crime Problem. The conversation of the group was transcribed, examined with students’ written work and then analyzed through the lens of Blum and Ferri’s modeling processing cycle. The results showed that primary fourth-grade students can successfully work with model eliciting problem while they encounter some difficulties in the modeling processes. In particular, they developed new ideas based on different assumptions, identified the patterns among variables and established a variety of models. On the other hand, they had trouble focusing on problems and occasionally had breaks in the process.

Keywords: primary school, modeling, mathematical modeling, crime problem

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Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis

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Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.

Keywords: corrosion, surfactants, steel surface, quantum

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Authors: David F. Nettleton, Christian Wasiak, Jonas Dorissen, David Gillen, Alexandr Tretyak, Elodie Bugnicourt, Alejandro Rosales

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In this work, preliminary results are given for the modeling and calibration of two inline processes, pultrusion, and laser ablation, using machine learning techniques. The end product of the processes is the core of a medical guidewire, manufactured to comply with a user specification of diameter and flexibility. An ensemble approach is followed which requires training several models. Two state of the art machine learning algorithms are benchmarked: Kernel Recursive Least Squares (KRLS) and Support Vector Regression (SVR). The final objective is to build a precise digital model of the pultrusion and laser ablation process in order to calibrate the resulting diameter and flexibility of a medical guidewire, which is the end product while taking into account the friction on the forming die. The result is an ensemble of models, whose output is within a strict required tolerance and which covers the required range of diameter and flexibility of the guidewire end product. The modeling and automatic calibration of complex in-line industrial processes is a key aspect of the Industry 4.0 movement for cyber-physical systems.

Keywords: calibration, data modeling, industrial processes, machine learning

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Authors: Mohd Zamri Che Wanik

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This paper presents the management of the Fault Ride Through event within a Solar Farm during a grid fault. The modeling and simulation of a photovoltaic (PV) with battery energy storage connected to the power network will be described. The modeling approach and the study analysis performed are described. The model and operation scenarios are simulated using a digital simulator for different scenarios. The dynamic response of the system when subjected to sudden self-clearance temporary fault is presented. The capability of the PV system and battery storage riding through the power system fault and, at the same time, supporting the local grid by injecting fault current is demonstrated. For each case, the different control methods to achieve the objective of supporting the grid according to grid code requirements are presented and explained. The inverter modeling approach is presented and described.

Keywords: faut ride through, solar farm, grid code, power network

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Authors: A. C. Bennis, F. Dumas, F. Ardhuin, B. Blanke

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The mechanics of rip currents are complex, involving interactions between waves, currents, water levels and the bathymetry, that present particular challenges for numerical models. Here, the effects of a grid-spacing dependent horizontal mixing on the wave-current interactions are studied. Near the shore, wave rays diverge from channels towards bar crests because of refraction by topography and currents, in a way that depends on the rip current intensity which is itself modulated by the horizontal mixing. At low resolution with the grid-spacing dependent horizontal mixing, the wave motion is the same for both coupling modes because the wave deviation by the currents is weak. In high-resolution case, however, classical results are found with the stabilizing effect of the flow by feedback of waves on currents. Lastly, wave-current interactions and the horizontal mixing strongly affect the intensity of the three-dimensional rip velocity.

Keywords: numerical modeling, wave-current interactions, turbulence modeling, rip currents

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Authors: Eti Mizrahi, Gizem İntepe

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The geographical location of Turkey that stretches from Asia to Europe and Russia to Africa makes it an important logistics hub in the region. Although logistics is a developing sector in Turkey, the stock market representation is still low with only two companies listed in Turkey’s stock exchange since 2010. In this paper, we use the daily values of these two listed stocks as a benchmark for the logistics sector. After modeling logistics stock prices, an empirical examination is conducted between the existing logistics indices and these stock prices. The paper investigates whether the measures of logistics stocks are correlated with newly available logistics indices. It also shows the reflection of the economic activity in the logistics sector on the stock exchange market. The results presented in this paper are the first analysis of the behavior of logistics indices and logistics stock prices for Turkey.

Keywords: forecasting, logistic stock exchange, modeling, Africa

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Authors: Amal Alatar

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The architectural legacy is considered a significant factor, which left its features on the shape of buildings and historical and archaeological sites all over the world. In this framework, this paper focuses on Umm Qais town, located in Northern Jordan, which includes archaeological remains of the ancient Decapolis city of Gadara, still the witness of the originality and architectural identity of the city. 3D modeling is a public asset and a valuable resource for cultural heritage. This technique allows the possibility to make accurate representations of objects, structures, and surfaces. Hence, these representations increase valuable assets when thinking about cultural heritage. The Heritage Building Information Modeling (HBIM) is considered an effective tool to represent information on Cultural Heritage (CH) which can be used for documentation, restoration, conservation, presentation, and research purposes. Therefore, this paper focus on the interdisciplinary project of the virtualization of the West Theater in Gadara (Umm Qais) for 3D documentation and structural studies. The derived 3D model of the cultural heritage is the basis for further archaeological studies; the challenges of the work stay in the acquisition, processing, and integration of the multi-resolution data as well as their interactive visualization.

Keywords: archaeology, 3D modeling, Umm Qais, culture heritage, Jordan

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Authors: Haijie Li, Xuping Zhang

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This paper presents a computationally efficient method for the modeling of robot manipulators with flexible links and joints. This approach combines the Discrete Time Transfer Matrix Method with the Finite Segment Method, in which the flexible links are discretized by a number of rigid segments connected by torsion springs; and the flexibility of joints are modeled by torsion springs. The proposed method avoids the global dynamics and has the advantage of modeling non-uniform manipulators. Experiments and simulations of a single-link flexible manipulator are conducted for verifying the proposed methodologies. The simulations of a three-link robot arm with links and joints flexibility are also performed.

Keywords: flexible manipulator, transfer matrix method, linearization, finite segment method

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Authors: Deane Roehl, Roberto Quevedo

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Gas migration from pressurized formations is a problem reported in the oil and gas industry. This means increased risks for drilling, production, well integrity, and hydrocarbon escape. Different processes can contribute to the development of pressurized formations, particularly in High-Pressure–High-Temperature (HPHT) gas fields. Over geological time-scales, the different formations of those fields have maintained and/or developed abnormal pressures owing to low permeability and the presence of an impermeable seal. However, if this seal is broken, large volumes of gas could migrate into other less pressurized formations. Three main mechanisms for gas migration have been identified in the literature –molecular diffusion, continuous-phase flow, and continuous-phase flow coupled with mechanical effects. In relation to the latter, gas migration can occur as a consequence of the mechanical effects triggered by reservoir depletion. The compaction of the reservoir can redistribute the in-situ stresses sufficiently to induce deformations that may increase the permeability of rocks and lead to fracture processes or reactivate nearby faults. The understanding of gas flow through discontinuities is still under development. However, some models based on porosity changes and fracture aperture have been developed in order to obtain enhanced permeabilities in numerical simulations. In this work, a simple relationship to integrate fluid flow through rock matrix and discontinuities has been implemented in a fully thermo-hydro-mechanical simulator developed in-house. Numerical simulations of hydrocarbon production in an HPHT field were carried out. Results suggest that rock permeability can be considerably affected by the deformation of the field, creating preferential flow paths for the transport of large volumes of gas.

Keywords: gas migration, pressurized formations, fractured rocks, numerical modeling

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Authors: Ismail Seçer

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The purpose of this study is to analyze the relationship between school burnout and academic motivation in high school students. The working group of the study consists of 455 students from the high schools in Erzurum city center, selected with appropriate sampling method. School Burnout Scale and Academic Motivation Scale were used in the study to collect data. Correlation analysis and structural equation modeling were used in the analysis of the data collected through the study. As a result of the study, it was determined that there are significant and negative relations between school burnout and academic motivation, and the school burnout has direct and indirect significant effects on the getting over himself, using knowledge and exploration dimension through the latent variable of academic motivation. Lastly, it was determined that school burnout is a significant predictor of academic motivation.

Keywords: school burnout, motivation, structural equation modeling, university

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Authors: Wenjin Zhu, Ian E. Jacobs, Henning Sirringhaus

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We have demonstrated a model system for the controlled incorporation of tie-chains into semicrystalline conjugated polymers using blends of different molecular weights that leads to a significant increase in electrical conductivity. Through careful assessment of the microstructural evolution upon tie chain incorporation we have demonstrated that no major changes in phase morphology or structural order in the crystalline domains occur and that the observed enhancement in electrical conductivity can only be explained consistently by tie chains facilitating the transport across grain boundaries between the crystalline domains. Here we studied the thermoelectric properties of aligned, ion exchange-doped ribbon phase PBTTT with blends of different molecular weight components. We demonstrate that in blended films higher electrical conductivities (up to 4810.1 S/cm), Seebeck coefficients and thermoelectric power factors of up to 172.6 μW m-1 K-2 can be achieved than in films with single component molecular weights. We investigate the underpinning thermoelectric transport physics, including structural and spectroscopic characterization, to better understand how controlled tie chain incorporation can be used to enhance the thermoelectric performance of aligned conjugated polymers.

Keywords: organic electronics, thermoelectrics, conjugated polymers, tie chain

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Authors: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder

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Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.

Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR

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Authors: Maryam Torabi, Habibi, Abdolahi, Mohammadi, Hassanzadeh, Darban Maghami, Baghi

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Sheeppox Virus (SPPV) and goatpox virus (GTPV) are considerable diseases of sheep, and goats, caused by viruses of the Capripoxvirus (CaPV) genus. They are responsible for economic losses. Animal mortality, morbidity, cost of vaccinations, and restrictions in animal products’ trade are the reasons of economic losses. Control and eradication of CaPV depend on early detection of outbreaks so that molecular detection and genetic analysis could be effective to this aim. This study was undertaken to molecularly characterize SPPV and GTPV strains that have been circulating in Iran. 120 skin papules and nodule biopsies were collected from different regions of Iran and were examined for SPPV, GTPV viruses using TaqMan Real -Time PCR. Some of these amplified genes were sequenced, and phylogenetic trees were constructed. Out of the 120 samples analysed, 98 were positive for CaPV by Real- Time PCR (81.6%), and most of them wereSPPV. then 10 positive samples were sequenced and characterized by amplifying the ORF 103CaPV gene. sequencing and phylogenetic analysis for these positive samples revealed a high percentage of identity with SPPV isolated from different countries in Middle East. In conclusions, molecular characterization revealed nearly complete identity with all recent SPPVs strains in local countries that requires further studies to monitor the virus evolution and transmission pathways to better understand the virus pathobiology that will help for SPPV control.

Keywords: molecular epidemiology, Real-Time PCR, phylogenetic analysis, capripoxviruses

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Authors: Serge Provost, Abdous Saboor

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A q-analogue of the generalized extreme value distribution which includes the Gumbel distribution is introduced. The additional parameter q allows for increased modeling flexibility. The resulting distribution can have a finite, semi-infinite or infinite support. It can also produce several types of hazard rate functions. The model parameters are determined by making use of the method of maximum likelihood. It will be shown that it compares favourably to three related distributions in connection with the modeling of a certain hydrological data set.

Keywords: extreme value theory, generalized extreme value distribution, goodness-of-fit statistics, Gumbel distribution

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Authors: Ridha Fethi Mechlouch, Ahlem Ayadi, Ammar Ben Brahim

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Given the importance of the preservation of polyphenols and carotenoids during thermal processing, we attempted in this study to investigate the variation of these two parameters in faba beans during microwave treatment using different power densities (1; 2; and 3W/g), then to perform a mathematical modeling by using non-linear regression analysis to evaluate the models constants. The variation of the carotenoids and polyphenols ratio of faba beans and the models are tested to validate the experimental results. Exponential models were found to be suitable to describe the variation of caratenoid ratio (R²= 0.945, 0.927 and 0.946) for power densities (1; 2; and 3W/g) respectively, and polyphenol ratio (R²= 0.931, 0.989 and 0.982) for power densities (1; 2; and 3W/g) respectively. The effect of microwave power density Pd(W/g) on the coefficient k of models were also investigated. The coefficient is highly correlated (R² = 1) and can be expressed as a polynomial function.

Keywords: microwave treatment, power density, carotenoid, polyphenol, modeling

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Authors: Prakash Persad, Kelvin Loutan, Trichelle Seepersad

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The Finite Element Method is commonly used in the analysis of flexible manipulators to predict elastic displacements and develop joint control schemes for reducing positioning error. In order to preserve simplicity, regular geometries, ideal joints and connections are assumed. This paper presents the dynamic FE analysis of a 4- degrees of freedom open chain manipulator, intended for striking a curved 3D surface percussion musical instrument. This was done utilizing the new MultiBody Dynamics Module in COMSOL, capable of modeling the elastic behavior of a body undergoing rigid body type motion.

Keywords: dynamic modeling, entertainment robots, finite element method, flexible robot manipulators, multibody dynamics, musical robots

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Authors: S. Ghalem, M. Mesmoudi, I. Daoudand, H. Allali

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The nitrogen-containing bisphosphonates (N-BPs) are well established as the treatments of choice for disorders of excessive bone resorption, myeloma and bone metastases, and osteoporosis. They inhibit farnesyl pyrophosphate synthase (FFPS), a key enzyme in the mevalonate pathway, resulting in inhibition of the prenylation of small GTP-binding proteins in osteoclasts and disruption of their cytoskeleton, adhesion/spreading, and invasion of cancer cells. A very few examples for synthesis of α-amino bisphosphonates based on several amino acids are known from the literature. In the present work, esters of aminoacid react with ketophsophonate (or their analog acid or acyl) to afford the desired products, α-iminophosphonates. The reaction of imine with dimethyl phosphate in the presence of catalytic amount of I2 give ester of α-aminobisphosphonate as sole product in good yield. Finally, we used computational docking methods to predict how several α-aminobisphosphonates bind to FPPS and how R and X influence. Pamidronate, β-aminobisphosphonate already marketed, was used as reference. These results are of interest since they represent a new and simple way to sythesize α-aminobisphosphonates with a free COOH group increased by R2 functionalisable and opening up the possibility of using the molecular docking to facilitate the design of other, novel FFPS inhibitors.

Keywords: drug research, cancer, α-amino bisphosphonates, molecular docking

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Authors: Elizabeth Hoyos, Hernán Alvarez, Diana Lopez, Yesid Montoya

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The main goal of this research relates to the modeling of FSW from a different or unusual perspective coming from mechanical engineering, particularly looking for a way to establish process windows by assessing soundness of the joints as a priority and with the added advantage of lower computational time. This paper presents the use of a previously developed model applied to specific aspects of soundness evaluation of AA7075 FSW welds. EMSO software (Environment for Modeling, Simulation, and Optimization) was used for simulation and an adapted CNC machine was used for actual welding. This model based approach showed good agreement with the experimental data, from which it is possible to set a window of operation for commercial aluminum alloy AA7075, all with low computational costs and employing simple quality indicators that can be used by non-specialized users in process modeling.

Keywords: aluminum AA7075, friction stir welding, phenomenological based semiphysical model, processing map

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Authors: Mohammad Reza Ghaani, Niall English

Abstract:

Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.

Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation

Procedia PDF Downloads 245

Authors: Paul Awolade, Parvesh Singh

Abstract:

The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).

Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole

Procedia PDF Downloads 99

Authors: A. L. Balieiro, D. S. Silveira, R. A. Santos, L. S. Freitas, O. L. S. De Alsina, A. S. Lima, C. M. F. Soares

Abstract:

The state of Sergipe has been emerging in milk production, mainly in the dairy basin located in the northeast of the state of the Brazil. However, this area concentrates the production of dairy, developing diverse products with higher aggregated value and scent and regional flavours. With this goal the present wok allows the development of dairy drinks with reduced lactose index, using kefir grains flavored with mangaba pulp. Initially, the removal of milk lactose was evaluated in adsorption columns completed with silica particles obtained by molecular impression technique, using sol ? gel method with the presence and absence of lactose biomolecule, molecular imprinted polymer (PIM) or pure matrix (MP), respectively. Then kefir grains were used for the development of dairy drinks flavored with regional fruits (mangaba). The products were analyzed sensorially, evaluated the probiotic potential and the removal of the lactose. Among the products obtained, the one that present best result in the sensorially was to the drink with removal PIM flavored of mangaba, for which around 60% of the testers indicated that would buy the new product.

Keywords: molecular imprinted polymer, milk, lactose, kefir

Procedia PDF Downloads 259