Search results for: crystal model (CM)

Authors: Mona G. Alharbi

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A new family of methionine-sulfoxide reductase (Msr) was recently discovered and was named free methionine sulfoxide reductase (fRMsr). This family includes enzymes with a reductase activity toward the free R isomer of a methionine sulfoxide substrate. The fRMsrs have a GAF domain topology, a domain, which was previously identified as having in some cases a cyclic nucleotide phosphodiesterase activity. The classification of fRMsrs as GAF domains revealed a new function can be added to the GAF domain family. Interestingly the four members identified in the fRMsr family share the GAF domain structure and the presence of three conserved cysteines in the active site with free R methionine sulfoxide substrate specificity. This thesis presents the crystal structures of reduced, free Met-SO substrate-bound and MES-bound forms of a new fRMsr from Burkholderia pseudomallei (BPSL2418). BPSL2418 was cloned, overexpressed and purified to enable protein crystallization. The crystallization trials for reduced, Met-SO-bound and MES-bound forms of BPSL2418 were prepared and reasonable crystals of each form were produced. The crystal structures of BPSL2418MES, BPSL2418Met-SO and BPSL2418Reduced were solved at 1.18, 1.4 and 2.0Å, respectively by molecular replacement. The BPSL2418MES crystal belongs to space group P 21 21 21 while BPSL2418Met-SO and BPSL2418Reduced crystals belong to space group P 1 21 1. All three forms share the GAF domain structure of six antiparallel β-strands and four α-helices with connecting loops. The antiparallel β-strands (β1, β2, β5 and β6) are located in the center of the BPSL2418 structure flanked on one side by a three α-helices (α1, α2 and α4) and on the other side by a (loop1, β3, loop2, α3, β4 loop4) unit where loop4 forms a capping flap and covers the active site. The structural comparison of the three forms of BPSL2418 indicates that the catalytically important cysteine is CYS109, where the resolving cysteine is CYS75, which forms a disulfide bond with CYS109. They also suggest that the third conserved cysteine in the active site, CYS85, which is located in α3, is a non-essential cysteine for the catalytic function but it may play a role in the binding of the substrate. The structural comparison of the three forms reveals that conformational changes appear in the active site particularly involving loop4 and CYS109 during catalysis. The 3D structure of BPSL2418 shows strong structure similarity to fRMsrs enzymes, which further suggests that BPSL2418 acts as a free Met-R-SO reductase and shares the catalytic mechanism of fRMsr family.

Keywords: Burkholderia pseudomallei, GAF domain protein, methionine sulfoxide reductase, protein crystallization

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Authors: Ana Paula Rosifini Alves Claro, André Luiz Reis Rangel, Nathan Trujillo, Ketul C. Popat

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In the present work, in vitro cytotoxicity was evaluated after nanotubes growth on Ti15Mo alloy surface. TiO2 nanotubes were obtained by anodizing technique at room temperature in an electrolyte with 0.25 %NH4F and glycerol at a constant anodic potential of 20 V for 24 hours. The morphology of nanotubes was observed by field emission scanning electron microscopy (FE-SEM; XL 30 FEG, Philips). Crystal structure was analyzed by wide-angle X-ray diffraction. A cell culture model using human fibroblast-like cells was used to study the effect of TiO2 nanotubes growth on the cytotoxicity of the Ti15Mo alloy for 1, 4 and 7 days culture period. The MTT assay was used to evaluate cell viability and cell adhesion was evaluated by scanning electron microscopy. Results show that Ti15Mo alloy with TiO2 nanotubes on surface is nontoxic and exhibit good interaction with surface.

Keywords: titanium alloys, TiO2 nanotubes, cell growth, Ti-15Mo alloy

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Authors: Milos Travar, Jovana Nikolov, Andrej Vranicar, Natasa Todorovic

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Over the years, High Purity Germanium (HPGe) detectors proved to be an excellent practical tool and, as such, have established their today's wide use in low background γ-spectrometry. One of the advantages of gamma-ray spectrometry is its easy sample preparation as chemical processing and separation of the studied subject are not required. Thus, with a single measurement, one can simultaneously perform both qualitative and quantitative analysis. One of the most prominent features of HPGe detectors, besides their excellent efficiency, is their superior resolution. This feature virtually allows a researcher to perform a thorough analysis by discriminating photons of similar energies in the studied spectra where otherwise they would superimpose within a single-energy peak and, as such, could potentially scathe analysis and produce wrongly assessed results. Naturally, this feature is of great importance when the identification of radionuclides, as well as their activity concentrations, is being practiced where high precision comes as a necessity. In measurements of this nature, in order to be able to reproduce good and trustworthy results, one has to have initially performed an adequate full-energy peak (FEP) efficiency calibration of the used equipment. However, experimental determination of the response, i.e., efficiency curves for a given detector-sample configuration and its geometry, is not always easy and requires a certain set of reference calibration sources in order to account for and cover broader energy ranges of interest. With the goal of overcoming these difficulties, a lot of researches turned towards the application of different software toolkits that implement the Monte Carlo method (e.g., MCNP, FLUKA, PENELOPE, Geant4, etc.), as it has proven time and time again to be a very powerful tool. In the process of creating a reliable model, one has to have well-established and described specifications of the detector. Unfortunately, the documentation that manufacturers provide alongside the equipment is rarely sufficient enough for this purpose. Furthermore, certain parameters tend to evolve and change over time, especially with older equipment. Deterioration of these parameters consequently decreases the active volume of the crystal and can thus affect the efficiencies by a large margin if they are not properly taken into account. In this study, the optimisation method of two HPGe detectors through the implementation of the Geant4 toolkit developed by CERN is described, with the goal of further improving simulation accuracy in calculations of FEP efficiencies by investigating the influence of certain detector variables (e.g., crystal-to-window distance, dead layer thicknesses, inner crystal’s void dimensions, etc.). Detectors on which the optimisation procedures were carried out were a standard traditional co-axial extended range detector (XtRa HPGe, CANBERRA) and a broad energy range planar detector (BEGe, CANBERRA). Optimised models were verified through comparison with experimentally obtained data from measurements of a set of point-like radioactive sources. Acquired results of both detectors displayed good agreement with experimental data that falls under an average statistical uncertainty of ∼ 4.6% for XtRa and ∼ 1.8% for BEGe detector within the energy range of 59.4−1836.1 [keV] and 59.4−1212.9 [keV], respectively.

Keywords: HPGe detector, γ spectrometry, efficiency, Geant4 simulation, Monte Carlo method

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Authors: Devi Eka Septiyani Arifin, Jrjeng Ruan

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As an approach to manipulate the performance of polymer thin film, epitaxy crystallization within polymer blends of poly(vinylidene fluoride) (PVDF) and its copolymer poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) was studied in this research, which involves the competition between phase separation and crystal growth of constitutive semicrystalline polymers. The unique piezoelectric feature of poly(vinylidene fluoride) crystalline phase is derived from the packing of molecular chains in all-trans conformation, which spatially arranges all the substituted fluorene atoms on one side of the molecular chain and hydrogen atoms on the other side. Therefore, the net dipole moment is induced across the lateral packing of molecular chains. Nevertheless, due to the mutual repulsion among fluorene atoms, this all-trans molecular conformation is not stable, and ready to change above curie temperature, where thermal energy is sufficient to cause segmental rotation. This research attempts to explore whether the epitaxial interactions between piezoelectric crystals and crystal lattice of hexamethylbenzene (HMB) crystalline platelet is able to stabilize this metastable all-trans molecular conformation or not. As an aromatic crystalline compound, the melt of HMB was surprisingly found able to dissolve the poly(vinylidene fluoride), resulting in homogeneous eutectic solution. Thus, after quenching this binary eutectic mixture to room temperature, subsequent heating or annealing processes were designed to explore the involve phase separation and crystallization behavior. The phase transition behaviors were observed in-situ by X-ray diffraction and differential scanning calorimetry (DSC). The molecular packing was observed via transmission electron microscope (TEM) and the principles of electron diffraction were brought to study the internal crystal structure epitaxially developed within thin films. Obtained results clearly indicated the occurrence of heteroepitaxy of PVDF/PVDF-TrFE on HMB crystalline platelet. Both the concentration of poly(vinylidene fluoride) and the mixing ratios of these two constitutive polymers have been adopted as the influential factors for studying the competition between the epitaxial crystallization of PVDF and P(VDF-TrFE) on HMB crystalline. Furthermore, the involved epitaxial relationship is to be deciphered and studied as a potential factor capable of guiding the wide spread of piezoelectric crystalline form.

Keywords: epitaxy, crystallization, crystalline platelet, thin film and mixing ratio

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Authors: Zhiguo Shi, Cheng Ning Loong, Jiazeng Shan, Weichao Wu

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This study proposes an equivalent circuit model to simulate the eddy current damping force with shaking table tests and finite element modeling. The model is firstly proposed and applied to a simple eddy current damper, which is modelled in ANSYS, indicating that the proposed model can simulate the eddy current damping force under different types of excitations. Then, a non-contact and friction-free eddy current damper is designed and tested, and the proposed model can reproduce the experimental observations. The excellent agreement between the simulated results and the experimental data validates the accuracy and reliability of the equivalent circuit model. Furthermore, a more complicated model is performed in ANSYS to verify the feasibility of the equivalent circuit model in complex eddy current damper, and the higher-order fractional model and viscous model are adopted for comparison.

Keywords: equivalent circuit model, eddy current damping, finite element model, shake table test

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Authors: Bercem Kiran-Yildirim, Volker Gaukel

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Ice recrystallization (IR) which occurs especially during frozen storage is an undesired process due to the possible influence on the quality of products. As a result of recrystallization, the total volume of ice remains constant, but the size, number, and shape of ice crystals change. For instance, as indicated in the literature, the size of ice crystals in ice cream increases due to recrystallization. This results in texture deterioration. Therefore, the inhibition of ice recrystallization is of great importance, not only for food industry but also for several other areas where sensitive products are stored frozen, like pharmaceutical products or organs and blood in medicine. Ice-binding proteins (IBPs) have the unique ability to inhibit ice growth and in consequence inhibit recrystallization. This effect is based on their ice binding affinity. In the presence of IBP in a solution, ice crystal growth is inhibited during temperature decrease until a certain temperature is reached. The melting during temperature increase is not influenced. The gap between melting and freezing points is known as thermal hysteresis (TH). In literature, the TH activity is usually investigated under laboratory conditions in IBP buffer solutions. In product applications (e.g., food) there are many other solutes present which may influence the TH activity. In this study, a subset of IBPs, so-called antifreeze proteins (AFPs), is used for the investigation of the influence of sucrose solution concentration on the TH activity. For the investigation, a polarization microscope (Nikon Eclipse LV100ND) equipped with a digital camera (Nikon DS-Ri1) and a cold stage (Linkam LTS420) was used. In a first step, the equipment was established and validated concerning the accuracy of TH measurements based on literature data.

Keywords: ice binding proteins, ice crystals, sucrose solution, thermal hysteresis

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Authors: M. T. Alodat

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In this paper, we propose a generalization to the Gaussian process regression(GPR) model called the extended skew Gaussian process for regression(ESGPr) model. The ESGPR model works better than the GPR model when the errors are skewed. We derive the predictive distribution for the ESGPR model at a new input. Also we apply the ESGPR model to FOREX data and we find that it fits the Forex data better than the GPR model.

Keywords: extended skew normal distribution, Gaussian process for regression, predictive distribution, ESGPr model

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Authors: Ulrich Wake, Eniman Syamsuddin

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The model for camera model identificaiton is trained using pretrained model ResNet43 and ResNet50. The dataset consists of 500 photos of each phone. Dataset is divided into 1280 photos for training, 320 photos for validation and 400 photos for testing. The model is trained using One Cycle Policy Method and tested using Test-Time Augmentation. Furthermore, the model is trained for 50 epoch using regularization such as drop out and early stopping. The result is 90% accuracy for validation set and above 85% for Test-Time Augmentation using ResNet50. Every model is also trained by slightly updating the pretrained model’s weights

Keywords: ​ One Cycle Policy, ResNet34, ResNet50, Test-Time Agumentation

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Authors: A. Elsayed, M. H. Dewaidar, M. Ghali

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We report on deposition of smooth, pinhole-free, low-surface roughness ( < 4nm) and high optical quality cadmium sulfide (CdS) thin films on glass substrates using our new method based on chemical surface deposition principle. In this method, cadmium acetate and thiourea are used as reactants under special growth conditions for deposition of CdS films. X-ray diffraction (XRD) measurements were used to examine the crystal structure properties of the deposited CdS films. In addition, UV-vis transmittance and low-temperature (4K) photoluminescence (PL) measurements were performed for quantifying optical properties of the deposited films. Interestingly, we found that XRD pattern of the deposited films has dramatically changed when the growth temperature was raised during the reaction. Namely, the XRD measurements reveal a structural change of CdS film from Cubic to Hexagonal phase upon increase in the growth temperature from 75 °C to 200 °C. Furthermore, the deposited films show high optical quality as confirmed from observation of both sharp edge in the transmittance spectra and strong PL intensity at room temperature. Also, we found a strong effect of the growth conditions on the optical band gap of the deposited films; where remarkable red-shift in the absorption edge with temperature is clearly seen in both transmission and PL spectra. Such tuning of both optical band gap and crystal structure of the deposited CdS films; can be utilized for tuning the electronic bands alignments between CdS and other light harvesting materials, like CuInGaSe or CdTe, for potential improvement in the efficiency of all-solution processed solar cells devices based on these heterostructures.

Keywords: thin film, CdS, new method, optical properties

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Authors: Le Kang

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According to the nature of the university, as a free and responsible academic community, USR is based on a different foundation —academic responsibility, so the Pyramid and the IC Model of CSR could not fully explain the most distinguished feature of USR. This paper sought to put forward a new model— Ferris Wheel Model, to illustrate the nature of USR and the process of achievement. The Ferris Wheel Model of USR shows the university creates a balanced, fairness and neutrality systemic structure to afford social responsibilities; that makes the organization could obtain a synergistic effect to achieve more extensive interests of stakeholders and wider social responsibilities.

Keywords: USR, achievement model, ferris wheel model, social responsibilities

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Authors: Irtaza M. Syed, Kaamran Raahemifar

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This paper presents a model predictive control (MPC) of a utility interactive three phase inverter (TPI) for a photovoltaic (PV) system at commercial level. The proposed model uses phase locked loop (PLL) to synchronize TPI with the power electric grid (PEG) and performs MPC control in a dq reference frame. TPI model consists of boost converter (BC), maximum power point tracking (MPPT) control, and a three leg voltage source inverter (VSI). Operational model of VSI is used to synthesize sinusoidal current and track the reference. Model is validated using a 35.7 kW PV system in Matlab/Simulink. Implementation and results show simplicity and accuracy, as well as reliability of the model.

Keywords: model predictive control, three phase voltage source inverter, PV system, Matlab/simulink

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Authors: Amreth Chandrasehar

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Machine Learning (ML) Models are developed and run in production to solve various use cases that help organizations to be more efficient and help drive the business. But this comes at a massive development cost and lost business opportunities. According to the Gartner report, 85% of data science projects fail, and one of the factors impacting this is not paying attention to Model Observability. Model Observability helps the developers and operators to pinpoint the model performance issues data drift and help identify root cause of issues. This paper focuses on providing insights into incorporating model observability in model development and operationalizing it in production.

Keywords: model observability, monitoring, drift detection, ML observability platform

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Authors: Minna Theres James, Nirmal K Sebastian, Shoubhik Mandal, Pramita Mishra, R Ganesan, P S Anil Kumar

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We report the temperature-dependent evolution of Raman spectra of type-II Dirac semimetal (DSM) NiTe2 (001) in the form of bulk single crystal and a nanoflake (200 nm thick) for the first time. A physical model that can quantitatively explain the evolution of out of plane A1g and in-plane E1g Raman modes is used. The non-linear variation of peak positions of the Raman modes with temperature is explained by anharmonic three-phonon and four-phonon processes along with thermal expansion of the lattice. We also observe prominent effect of electron-phonon coupling from the variation of FWHM of the peaks with temperature, indicating the metallicity of the samples. Raman mode E1 1g corresponding to an in plane vibration disappears on decreasing the thickness from bulk to nanoflake.

Keywords: raman spectroscopy, type 2 dirac semimetal, nickel telluride, phonon-phonon coupling, electron phonon coupling, transition metal dichalcogonide

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Authors: S. A. Sadegh Zadeh, C. Kambhampati

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Mathematical and computational modellings are the necessary tools for reviewing, analysing, and predicting processes and events in the wide spectrum range of scientific fields. Therefore, in a field as rapidly developing as neuroscience, the combination of these two modellings can have a significant role in helping to guide the direction the field takes. The paper combined mathematical and computational modelling to prove a weakness in a very precious model in neuroscience. This paper is intended to analyse all-or-none principle in Hodgkin-Huxley mathematical model. By implementation the computational model of Hodgkin-Huxley model and applying the concept of all-or-none principle, an investigation on this mathematical model has been performed. The results clearly showed that the mathematical model of Hodgkin-Huxley does not observe this fundamental law in neurophysiology to generating action potentials. This study shows that further mathematical studies on the Hodgkin-Huxley model are needed in order to create a model without this weakness.

Keywords: all-or-none, computational modelling, mathematical model, transmembrane voltage, action potential

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Authors: Salima Tabti, Chaima Maouche, Tinhinene Louaileche, Amel Djedouani, Ismail Warad

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Novel Schiff base ligand HL has been synthesized by condensation of aromatic amine and DHA. It was characterized by UV-Vis, FT-IR, SM, NMR (1H, 13C) and also by single-crystal X-ray diffraction. The crystal structure shows that compound crystallized in a triclinic system in P-1 space group and with a two unit per cell (Z = 2).The asymmetric unit, contains one independent molecules, the conformation is determined by an intermolecular N-H…O hydrogen bond with an S(6) ring motif. The molecule have an (E) conformation about the C=N bond. The dihedral angles between the phenyl and pyran ring planes is 89.37 (1), the two plans are approximately perpendicular. The catecholase activity of is situ copper complexes of this ligand has been investigated against catechol. The progress of the oxidation reactions was closely monitored over time following the strong peak of catechol using UV-Vis. Oxidation rates were determined from the initial slope of absorbance. time plots, then analyzed by Michaelis-Menten equations. Catechol oxidation reactions were realized using different concentrations of copper acetate and ligand (L/Cu: 1/1, 1/2, 2/1). The results show that all complexes were able to catalyze the oxidation of catechol. Acetate complexes have the highest activity. Catalysis is a branch of chemical kinetics that, more generally, studies the influence of all physical or chemical factors determining reaction rates. It solves a lot of problems in the chemistry reaction process, especially for a green, economic and less polluting chemistry. For this reason, the search for new catalysts for known organic reactions, occupies a very advanced place in the themes proposed by the chemists.

Keywords: dehydroacetic acid, catechol, copper, catecholase activity, x-ray

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Authors: Muleya Nqobile, Winston Garira

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We presented a compartmental deterministic multi-scale model which encompass internal plant defensive mechanism and pathogen interaction, then we consider nesting the model into the epidemiological model. The objective was to improve our understanding of the transmission dynamics of within host and between host of Guignardia citricapa Kiely. The inflow of infected class was scaled down to individual level while the outflow was scaled up to average population level. Conceptual model and mathematical model were constructed to display a theoretical framework which can be used for predicting or identify disease pattern.

Keywords: epidemiological model, mathematical modelling, multi-scale modelling, immunological model

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Authors: Kirsten Techmer, Jan-Erik Rybak, Simon Rudolph

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Natural formed pyrites (FeS2) are frequent sulfides in sedimentary and metamorphic rocks. Growth textures of idiomorphic pyrite assemblages reflect the conditions during their formation in the geologic sequence, furtheron the local texture analyses of the growth patterns of pyrite assemblages by EBSD reveal the possibility to resolve the growth conditions during the formation of pyrite at the micron scale. The spatial resolution of local texture measurements in the Scanning Electron Microscope used can be in the nanomete scale. Orientation contrasts resulting from domains of smaller misorientations within larger pyrite crystals can be resolved as well. The electron optical studies have been carried out in a Field-Emission Scanning Electron Microscope (FEI Quanta 200) equipped with a CCD camera to study the orientation contrasts along the surfaces of pyrite. Idiomorphic cubic single crystals of pyrite, polycrystalline assemblages of pyrite, spherically grown spheres of pyrite as well as pyrite-bearing ammonites have been studied by EBSD in the Scanning Electron Microscope. Samples were chosen to show no or minor secondary deformation and an idiomorphic 3D crystal habit, so the local textures of pyrite result mainly from growth and minor from deformation. The samples studied derived from Navajun (Spain), Chalchidiki (Greece), Thüringen (Germany) and Unterkliem (Austria). Chemical analyses by EDAX show pyrite with minor inhomogeneities e.g., single crystals of galena and chalcopyrite along the grain boundaries of larger pyrite crystals. Intergrowth between marcasite and pyrite can be detected in one sample. Pyrite may form intense growth twinning lamellae on {011}. Twinning, e.g., contact twinning is abundant within the crystals studied and the individual twinning lamellaes can be resolved by EBSD. The ammonites studied show a replacement of the shale by newly formed pyrite resulting in an intense intergrowth of calcite and pyrite. EBSD measurements indicate a polycrystalline microfabric of both minerals, still reflecting primary surface structures of the ammonites e.g, the Septen. Discs of pyrite (“pyrite dollar”) as well as pyrite framboids show growth patterns comprising a typical microfabric. EBSD studies reveal an equigranular matrix in the inner part of the discs of pyrite and a fiber growth with larger misorientations in the outer regions between the individual segments. This typical microfabric derived from a formation of pyrite crystals starting at a higher nucleation rate and followed by directional crystal growth. EBSD studies show, that the growth texture of pyrite in the samples studied reveals a correlation between nucleation rate and following growth rate of the pyrites, thus leading to the characteristic crystal habits. Preferential directional growth at lower nucleation rates may lead to the formation of 3D framboids of pyrite. Crystallographic misorientations between the individual fibers are similar. In ammonites studied, primary anisotropies of the substrates like e.g., ammonitic sutures, influence the nucleation, crystal growth and habit of the newly formed pyrites along the surfaces.

Keywords: Electron Back Scatter Diffraction (EBSD), growth pattern, Fe-sulfides (pyrite), texture analyses

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Authors: Jaouadi Imen, Ben Djemaa Raoudha, Ben Abdallah Hanene

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The access to relevant information that is adapted to users’ needs, preferences and environment is a challenge in many applications running. That causes an appearance of context-aware systems. To facilitate the development of this class of applications, it is necessary that these applications share a common context meta-model. In this article, we will present our context meta-model that is defined using the OMG Meta Object facility (MOF). This meta-model is based on the analysis and synthesis of context concepts proposed in literature.

Keywords: context, meta-model, MOF, awareness system

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Authors: Kwedi L. M. Nsah, Hisao Uchiki

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Quantum computation is a new and exciting field making use of quantum mechanical phenomena. In classical computers, information is represented as bits, with values either 0 or 1, but a quantum computer uses quantum bits in an arbitrary superposition of 0 and 1, enabling it to reach beyond the limits predicted by classical information theory. lanthanide ion quantum computer is an organic crystal, having a lanthanide ion. Europium is a favored lanthanide, since it exhibits nuclear spin coherence times, and Eu(III) is photo-stable and has two stable isotopes. In a europium organic crystal, the key factor is the mutual dipole-dipole interaction between two europium atoms. Crystals of the complex were formed by making a 2 :1 reaction of Eu(fod)3 and bpm. The transparent white crystals formed showed brilliant red luminescence with a 405 nm laser. The photoluminescence spectroscopy was observed both at room and cryogenic temperatures (300-14 K). The luminescence spectrum of [Eu(fod)3(μ-bpm) Eu(fod)3] showed characteristic of Eu(III) emission transitions in the range 570–630 nm, due to the deactivation of 5D0 emissive state to 7Fj. For the application of dinuclear Eu3+ complex to q-bit device, attention was focused on 5D0 -7F0 transition, around 580 nm. The presence of 5D0 -7F0 transition at room temperature revealed that at least one europium symmetry had no inversion center. Since the line was unsplit by the crystal field effect, any multiplicity observed was due to a multiplicity of Eu3+ sites. For q-bit element, more narrow line width of 5D0 → 7F0 PL band in Eu3+ ion was preferable. Cryogenic temperatures (300 K – 14 K) was applicable to reduce inhomogeneous broadening and distinguish between ions. A CCD image sensor was used for low temperature Photoluminescence measurement, and a far better resolved luminescent spectrum was gotten by cooling the complex at 14 K. A red shift by 15 cm-1 in the 5D0 - 7F0 peak position was observed upon cooling, the line shifted towards lower wavenumber. An emission spectrum at the 5D0 - 7F0 transition region was obtained to verify the line width. At this temperature, a peak with magnitude three times that at room temperature was observed. The temperature change of the 5D0 state of Eu(fod)3(μ-bpm)Eu(fod)3 showed a strong dependence in the vicinity of 60 K to 100 K. Thermal quenching was observed at higher temperatures than 100 K, at which point it began to decrease slowly with increasing temperature. The temperature quenching effect of Eu3+ with increase temperature was caused by energy migration. 100 K was the appropriate temperature for the observation of the 5D0 - 7F0 emission peak. Europium dinuclear complex bridged by bpm was successfully prepared and monitored at cryogenic temperatures. At 100 K the Eu3+-dope complex has a good thermal stability and this temperature is appropriate for the observation of the 5D0 - 7F0 emission peak. Sintering the sample above 600o C could also be a method to consider but the Eu3+ ion can be reduced to Eu2+, reasons why cryogenic temperature measurement is preferably over other methods.

Keywords: Eu(fod)₃, europium dinuclear complex, europium ion, quantum bit, quantum computer, 2, 2-bipyrimidine

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Authors: K. Sekulová, M. Šimon

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This article focuses on upper-extremity musculoskeletal disorders risk assessment model at workplace. In this model are used risk factors that are responsible for musculoskeletal system damage. Based on statistic calculations the model is able to define what risk of MSD threatens workers who are under risk factors. The model is also able to say how MSD risk would decrease if these risk factors are eliminated.

Keywords: ergonomics, musculoskeletal disorders, occupational diseases, risk factors

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Authors: Anthony Usoro

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In this paper, two classes of bilinear time series model are obtained under certain conditions from the general bilinear autoregressive moving average model. Bilinear Autoregressive (BAR) and Bilinear Moving Average (BMA) Models have been identified. From the general bilinear model, BAR and BMA models have been proved to exist for q = Q = 0, => j = 0, and p = P = 0, => i = 0 respectively. These models are found useful in modelling most of the economic and financial data.

Keywords: autoregressive model, bilinear autoregressive model, bilinear moving average model, moving average model

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Authors: Shank Kulkarni, Alireza Tabarraei

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The fantastic properties of polyurea such as flexibility, durability, and chemical resistance have brought it a wide range of application in various industries. Effective prediction of the response of polyurea under different loading and environmental conditions necessitates the development of an accurate constitutive model. Similar to most polymers, the behavior of polyurea depends on both strain and strain rate. Therefore, the constitutive model should be able to capture both these effects on the response of polyurea. To achieve this objective, in this paper, a nonlinear hyper-viscoelastic constitutive model is developed by the superposition of a hyperelastic and a viscoelastic model. The proposed constitutive model can capture the behavior of polyurea under compressive loading conditions at various strain rates. Four parameter Ogden model and Mooney Rivlin model are used to modeling the hyperelastic behavior of polyurea. The viscoelastic behavior is modeled using both a three-parameter standard linear solid (SLS) model and a K-BKZ model. Comparison of the modeling results with experiments shows that Odgen and SLS model can more accurately predict the behavior of polyurea. The material parameters of the model are found by curve fitting of the proposed model to the uniaxial compression test data. The proposed model can closely reproduce the stress-strain behavior of polyurea for strain rates up to 6500 /s.

Keywords: constitutive modelling, ogden model, polyurea, SLS model, uniaxial compression test

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Authors: Hussein Altartouri

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In this paper the kinematic and kinetic models of an omnidirectional holonomic mobile robot is presented. The kinematic and kinetic models form the OmniDrive model. Therefore, a mathematical model for the robot equipped with three- omnidirectional wheels is derived. This model which takes into consideration the kinematics and kinetics of the robot, is developed to state space representation. Relative analysis of the velocities and displacements is used for the kinematics of the robot. Lagrange’s approach is considered in this study for deriving the equation of motion. The drive train and the mechanical assembly only of the Festo Robotino® is considered in this model. Mainly the model is developed for motion control. Furthermore, the model can be used for simulation purposes in different virtual environments not only Robotino® View. Further use of the model is in the mechatronics research fields with the aim of teaching and learning the advanced control theories.

Keywords: mobile robot, omni-direction wheel, mathematical model, holonomic mobile robot

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Authors: T. N. Mac, B. Shahbodaghkhan, N. Khalili

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A new elastic-viscoplastic (EVP) constitutive model is proposed for the analysis of time-dependent behavior of clay. The proposed model is based on the bounding surface plasticity and the concept of viscoplastic consistency framework to establish continuous transition from plasticity to rate dependent viscoplasticity. Unlike the overstress based models, this model will meet the consistency condition in formulating the constitutive equation for EVP model. The procedure of deriving the constitutive relationship is also presented. Simulation results and comparisons with experimental data are then presented to demonstrate the performance of the model.

Keywords: bounding surface, consistency theory, constitutive model, viscosity

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Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

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Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

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Authors: Dyah Purwaningsih, Roto Roto, Hari Sutrisno

Abstract:

Manganese dioxide (MnO₂) and its derivatives are among the most widely used materials for the positive electrode in both primary and rechargeable lithium batteries. The MnO₂ derivative compound of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) is one of the leading candidates for positive electrode materials in lithium batteries as it is abundant, low cost and environmentally friendly. Over the years, synthesis of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) has been carried out using various methods including sol-gel, gas condensation, spray pyrolysis, and ceramics. Problems with these various methods persist including high cost (so commercially inapplicable) and must be done at high temperature (environmentally unfriendly). This research aims to: (1) synthesize LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) by reflux technique; (2) develop microstructure analysis method from XRD Powder LiMₓMn₂₋ₓO₄ data with the two-stage method; (3) study the electrical conductivity of LiMₓMn₂₋ₓO₄. This research developed the synthesis of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) with reflux. The materials consisting of Mn(CH₃COOH)₂. 4H₂O and Na₂S₂O₈ were refluxed for 10 hours at 120°C to form β-MnO₂. The doping of Co, Ni and Cr were carried out using solid-state method with LiOH to form LiMₓMn₂₋ₓO₄. The instruments used included XRD, SEM-EDX, XPS, TEM, SAA, TG/DTA, FTIR, LCR meter and eight-channel battery analyzer. Microstructure analysis of LiMₓMn₂₋ₓO₄ was carried out on XRD powder data by two-stage method using FullProf program integrated into WinPlotR and Oscail Program as well as on binding energy data from XPS. The morphology of LiMₓMn₂₋ₓO₄ was studied with SEM-EDX, TEM, and SAA. The thermal stability test was performed with TG/DTA, the electrical conductivity was studied from the LCR meter data. The specific capacity of LiMₓMn₂₋ₓO₄ as lithium battery cathode was tested using an eight-channel battery analyzer. The results showed that the synthesis of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) was successfully carried out by reflux. The optimal temperature of calcination is 750°C. XRD characterization shows that LiMn₂O₄ has a cubic crystal structure with Fd3m space group. By using the CheckCell in the WinPlotr, the increase of Li/Mn mole ratio does not result in changes in the LiMn₂O₄ crystal structure. The doping of Co, Ni and Cr on LiMₓMn₂₋ₓO₄ (x = 0.02; 0.04; 0; 0.6; 0.08; 0.10) does not change the cubic crystal structure of Fd3m. All the formed crystals are polycrystals with the size of 100-450 nm. Characterization of LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) microstructure by two-stage method shows the shrinkage of lattice parameter and cell volume. Based on its range of capacitance, the conductivity obtained at LiMₓMn₂₋ₓO₄ (M: Co, Ni, Cr) is an ionic conductivity with varying capacitance. The specific battery capacity at a voltage of 4799.7 mV for LiMn₂O₄; Li₁.₀₈Mn₁.₉₂O₄; LiCo₀.₁Mn₁.₉O₄; LiNi₀.₁Mn₁.₉O₄ and LiCr₀.₁Mn₁.₉O₄ are 88.62 mAh/g; 2.73 mAh/g; 89.39 mAh/g; 85.15 mAh/g; and 1.48 mAh/g respectively.

Keywords: LiMₓMn₂₋ₓO₄, solid-state, reflux, two-stage method, ionic conductivity, specific capacity

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Authors: Kingsley Nnaemeka Ogbu, Constantine Mbajiorgu

Abstract:

Vegetation has a marked effect on runoff and has become an important component in hydrologic model. The watershed Resources Management (WRM) model, a process-based, continuous, distributed parameter simulation model developed for hydrologic and soil erosion studies at the watershed scale lack a crop growth component. As such, this model assumes a constant parameter values for vegetation and hydraulic parameters throughout the duration of hydrologic simulation. Our approach is to develop a crop growth algorithm based on the original plant growth model used in the Environmental Policy Integrated Climate Model (EPIC) model. This paper describes the development of a single crop growth model which has the capability of simulating all crops using unique parameter values for each crop. Simulated crop growth processes will reflect the vegetative seasonality of the natural watershed system. An existing model was employed for evaluating vegetative resistance by hydraulic and vegetative parameters incorporated into the WRM model. The improved WRM model will have the ability to evaluate the seasonal variation of the vegetative roughness coefficient with depth of flow and further enhance the hydrologic model’s capability for accurate hydrologic studies

Keywords: crop yield, roughness coefficient, PAR, WRM model

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Authors: Anna Avramenko, Heikki Haario

Abstract:

This paper reports the development and application of a 2D depth-averaged model. The main goal of this contribution is to apply the depth averaged equations to a wind park model in which the treatment of the geometry, introduced on the mathematical model by the mass and momentum source terms. The depth-averaged model will be used in future to find the optimal position of wind turbines in the wind park. K-E and 2D LES turbulence models were consider in this article. 2D CFD simulations for one hill was done to check the depth-averaged model in practise.

Keywords: depth-averaged equations, numerical modeling, CFD, wind park model

Procedia PDF Downloads 576

Authors: Emanuela Zilli, Suana Tikvina, Davide Bonaldo, Monica Varotto, Scilla Rizzardi, Barbara Ruzzante, Raffaele Napolitano, Stefano Bevilacqua, Antonella Ruffatto

Abstract:

A healthy workplace increases productivity, creativity and decreases absenteeism and turnover. It also contributes to creating a more secure work environment with fewer risks of violence. In the past 3 years, the healthcare system has suffered the psychological, economic and social consequences of the COVID-19 pandemic. On the other hand, the healthcare staff reductions determine high levels of work-related stress that are often unsustainable. The Hospital of Cittadella (in the province of Padua) has 400 beds and serves a territory of 300,000 inhabitants. The hospital itself counts 1.250 healthcare employees (healthcare professionals). This year, the Medical Board of Directors has requested additional staff; however, the economic situation of Italy can not sustain additional hires. At the same time, we have initiated projects that aim to increase well-being, decrease stress and encourage activities that promote self-care. One of the projects that the hospital has organized is the psychomotor practice. It is held by therapists and trainers who operate according to the traditional method. According to the literature, the psychomotor practice is specifically intended for the staff operating in the Intensive Care Unit, Emergency Department and Pneumology Ward. The project consisted of one session of 45 minutes a week for 3 months. This method brings focus to controlled breathing, posture, muscle work and movement that help manage stress and fatigue, creating a more mindful and sustainable lifestyle. In addition, a Qigong course was held every two weeks for 5 months. It is an ancient Chinese practice designed to optimize the energy within the body, reducing stress levels and increasing general well-being. Finally, Tibetan singing crystal bowls sessions, held by a music therapist, consisted of monthly guided meditation sessions using the sounds of the crystal bowls. Sound therapy uses the vibrations created from the crystal bowls to balance the vibrations within the body to promote relaxation. In conclusion, well-being and organizational performance are closely related to each other. It is crucial for any organization to encourage and maintain better physical and mental health of the healthcare staff as it directly affects productivity and, consequently, user satisfaction of the services provided.

Keywords: health promotion, healthcare workers management, Weel being and organizational performance, Psychomotor practice

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Authors: Nouri Sabrina, Benzeghiba Mohamed, Ghezal Abderrahmane

Abstract:

Numerical parametric study is conducted to study the effects of ampoule rotation on the flows and the dopant segregation in vertical Bridgman (VB) crystal growth. Calculations were performed in unsteady state. The extended Darcy model, which includes the time derivative and Coriolis terms, has been employed in the momentum equation. It was found that the convection, and dopant segregation can be affected significantly by ampoule rotation, and the effect is similar to that by an axial magnetic field. Ampoule rotation decreases the intensity of convection and stretches the flow cell axially. When the convection is weak, the flow can be suppressed almost completely by moderate ampoule rotation and the dopant segregation becomes diffusion-controlled. For stronger convection, the elongated flow cell by ampoule rotation may bring dopant mixing into the bulk melt reducing axial segregation at the early stage of the growth. However, if the cellular flow cannot be suppressed completely, ampoule rotation may induce larger radial segregation due to poor mixing.

Keywords: numerical simulation, heat and mass transfer, vertical solidification, chemical segregation

Procedia PDF Downloads 326