Search results for: molecular modelling

Authors: Ž. Nikolić, H. Smoljanović, N. Živaljić

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This paper presents numerical model based on finite-discrete element method for analysis of the structural response of dry stone masonry structures under static and dynamic loads. More precisely, each discrete stone block is discretized by finite elements. Material non-linearity including fracture and fragmentation of discrete elements as well as cyclic behavior during dynamic load are considered through contact elements which are implemented within a finite element mesh. The application of the model was conducted on several examples of these structures. The performed analysis shows high accuracy of the numerical results in comparison with the experimental ones and demonstrates the potential of the finite-discrete element method for modelling of the response of dry stone masonry structures.

Keywords: dry stone masonry structures, dynamic load, finite-discrete element method, static load

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Authors: Johanna Schumacher, Toribio F. Otero, Victor H. Pascual

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Bending dual sensing-actuators based on electroactive polymers are faradaic motors meaning the consumed charge determines the actuator’s tip position. During actuation, consumed charges during oxidation and reduction result in different tip positions showing dynamic hysteresis effects with errors up to 25%. For a precise position control of these actuators, the characterization of the hysteresis effect due to irreversible reactions is crucial. Here, the investigation and modelling of dynamic hysteresis effects of polypyrrole-dodezylbenzenesulfonate (PPyDBS) actuators under ambient working conditions are presented. The hysteresis effect is studied for charge consumption at different frequencies and a rate-dependent hysteresis model is derived. The hysteresis model is implemented as closed loop system and is verified experimentally.

Keywords: dual sensing-actuator, electroactive polymers, hysteresis, position control

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Authors: Mokhtar Labiod, Nabil Ikhlef, Keltoum Bouherine, Olivier Leroy

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A numerical model for the radio-frequency (RF) Argon discharge chamber is developed to simulate the low pressure low temperature inductively coupled plasma. This model will be of fundamental importance in the design of the plasma magnetic control system. Electric and magnetic fields inside the discharge chamber are evaluated by solving a magnetic vector potential equation. To start with, the equations of the ideal magnetohydrodynamics theory will be presented describing the basic behaviour of magnetically confined plasma and equations are discretized with finite element method in cylindrical coordinates. The discharge chamber is assumed to be axially symmetric and the plasma is treated as a compressible gas. Plasma generation due to ionization is added to the continuity equation. Magnetic vector potential equation is solved for the electromagnetic fields. A strong dependence of the plasma properties on the discharge conditions and the gas temperature is obtained.

Keywords: direct-coupled model, magnetohydrodynamic, modelling, plasma torch simulation

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Authors: Pawel Skruch, Marek Dlugosz

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The paper starts with a general model of the temperature dynamics in buildings. The modelling approach relies on thermodynamics, in particular heat transfer, principles. The model considers heat loses by conduction and ventilation and internal heat gains. The parameters of the model can be determined uniquely from the geometry of the building and from thermal properties of construction materials. The model is presented using state space notation and this form is used in the control design procedure. A sliding surface is defined by the system output and the desired trajectory. The control law is designed to force the trajectory of the system from any initial condition to the sliding surface in finite time. The trajectory of the system after reaching the sliding surface remains on it. A simulation example is included to verify the approach and to demonstrate the achievable performance improvement by the proposed solution in the temperature control in buildings.

Keywords: modelling, building, temperature dynamics, sliding-mode control, sliding surface

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Authors: Shawn Michael Condon

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Current research on teaching expressivity mainly involves instrumentalists. This study focuses on choral singers’ preference of priming techniques based on four methods for teaching expressivity. 112 choral singers answered the survey about their preferred methods for priming expressivity (vocal modelling, using metaphor, tapping into felt emotions, and drawing on past experiences) in three conditions (active, passive, and instructor). Analysis revealed higher preference for drawing on past experience among more experienced singers. The most preferred technique in the passive and instructor roles was vocal modelling, with metaphors and tapping into felt emotions favoured in an active role. Priming techniques are often used in combination with other methods to enhance singing technique or expressivity and are dependent upon the situation, repertoire, and the preferences of the instructor and performer.

Keywords: emotion, expressivity, performance, singing, teaching

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Authors: Ghazanfar Ali, Fahad N Almajhdi

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This study provides data on the viral diagnosis and molecular epidemiology of influenza A(H3N2) virus isolated in Riyadh, Saudi Arabia. Nasopharyngeal aspirates from 80 clinically infected patients in the peak of the 2010-2011 winter seasons were processed for viral diagnosis by RT-PCR. Sequencing of entire HA and NA genes of representative isolates and molecular epidemiological analysis were performed. A total of 06 patients were positive for influenza A, B and respiratory syncytial viruses by RT-PCR assays; out of these only one sample was positive for influenza A(H3N2) by RT-PCR. Phylogenetic analysis of the HA and NA gene sequences showed identities higher than 99-98.8 % in both genes. They were also similar to reference isolates in HA sequences (99 % identity) and in NA sequences (99 % identity). Amino acid sequences predicted for the HA gene were highly identical to reference strains. The NA amino acid substitutions identified did not include the oseltamivir-resistant H275Y substitution. Conclusion: Viral isolation and RT-PCR together were useful for diagnosis of the influenza A (H3N2) virus. Variations in HA and NA sequences are similar to those identified in worldwide reference isolates and no drug resistance was found.

Keywords: influenza A (H3N2), genetic characterization, viral isolation, RT-PCR, Saudi Arabia

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Authors: Leila Momenzadeh, Alexander V. Evteev, Elena V. Levchenko, Tanvir Ahmed, Irina Belova, Graeme Murch

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In this work, the phonon thermal conductivity of f.c.c. Al is investigated in detail in the temperature range 100 – 900 K within the framework of equilibrium molecular dynamics simulations making use of the Green-Kubo formalism and one of the most reliable embedded-atom method potentials. It is found that the heat current auto-correlation function of the f.c.c. Al model demonstrates a two-stage temporal decay similar to the previously observed for f.c.c Cu model. After the first stage of decay, the heat current auto-correlation function of the f.c.c. Al model demonstrates a peak in the temperature range 100-800 K. The intensity of the peak decreases as the temperature increases. At 900 K, it transforms to a shoulder. To describe the observed two-stage decay of the heat current auto-correlation function of the f.c.c. Al model, we employ decomposition model recently developed for phonon-mediated thermal transport in a monoatomic lattice. We found that the electronic contribution to the total thermal conductivity of f.c.c. Al dominates over the whole studied temperature range. However, the phonon contribution to the total thermal conductivity of f.c.c. Al increases as temperature decreases. It is about 1.05% at 900 K and about 12.5% at 100 K.

Keywords: aluminum, gGreen-Kubo formalism, molecular dynamics, phonon thermal conductivity

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Authors: Reema K. AlEssa, Sahar Alshomer, Abdullah Alfaleh, Sultan ALkhenaizan, Mohammed Albalwi

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Ichthyosis is a disorder of abnormal keratinization, characterized by excessive scaling, and consists of more than twenty subtypes varied in severity, mode of inheritance, and the genes involved. There is insufficient data in the literature about the epidemiology and characteristics of ichthyosis locally. Our aim is to identify the histopathological features and genetic profile of ichthyosis. Method: It is an observational retrospective case series study conducted in March 2020, included all patients who were diagnosed with Ichthyosis and confirmed by histological and molecular findings over the last 20 years in King Abdulaziz Medical City (KAMC), Riyadh, Saudi Arabia. Molecular analysis was performed by testing genomic DNA and checking genetic variations using the AmpliSeq panel. All disease-causing variants were checked against HGMD, ClinVar, Genome Aggregation Database (gnomAD), and Exome Aggregation Consortium (ExAC) databases. Result: A total of 60 cases of Ichthyosis were identified with a mean age of 13 ± 9.2. There is an almost equal distribution between female patients 29 (48%) and males 31 (52%). The majority of them were Saudis, 94%. More than half of patients presented with general scaling 33 (55%), followed by dryness and coarse skin 19 (31.6%) and hyperlinearity 5 (8.33%). Family history and history of consanguinity were seen in 26 (43.3% ), 13 (22%), respectively. History of colloidal babies was found in 6 (10%) cases of ichthyosis. The most frequent genes were ALOX12B, ALOXE3, CERS3, CYP4F22, DOLK, FLG2, GJB2, PNPLA1, SLC27A4, SPINK5, STS, SUMF1, TGM1, TGM5, VPS33B. Most frequent variations were detected in CYP4F22 in 16 cases (26.6%) followed by ALOXE3 6 (10%) and STS 6 (10%) then TGM1 5 (8.3) and ALOX12B 5 (8.3). The analysis of molecular genetic identified 23 different genetic variations in the genes of ichthyosis, of which 13 were novel mutations. Homozygous mutations were detected in the majority of ichthyosis cases, 54 (90%), and only 1 case was heterozygous. Few cases, 4 (6.6%) had an unknown type of ichthyosis with a negative genetic result. Conclusion: 13 novel mutations were discovered. Also, about half of ichthyosis patients had a positive history of consanguinity.

Keywords: ichthyosis, genetic profile, molecular characterization, congenital ichthyosis

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Authors: Saurav S. Rath, Birendra K. David

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Generic pharmaceutical industry has to operate in strict timelines of product development and scale-up from lab to plant. Hence, detailed product & process understanding and implementation of appropriate mechanistic modelling and Quality-by-design (QbD) approaches are imperative in the product life cycle. This work provides example cases of such efforts in topical dosage products. Topical products are typically in the form of emulsions, gels, thick suspensions or even simple solutions. The efficacy of such products is determined by characteristics like rheology and morphology. Defining, and scaling up the right manufacturing process with a given set of ingredients, to achieve the right product characteristics presents as a challenge to the process engineer. For example, the non-Newtonian rheology varies not only with CPPs and CMAs but also is an implicit function of globule size (CQA). Hence, this calls for various mechanistic models, to help predict the product behaviour. This paper focusses on such models obtained from computational fluid dynamics (CFD) coupled with population balance modelling (PBM) and constitutive models (like shear, energy density). In a special case of the use of high shear homogenisers (HSHs) for the manufacture of thick emulsions/gels, this work presents some findings on (i) scale-up algorithm for HSH using shear strain, a novel scale-up parameter for estimating mixing parameters, (ii) non-linear relationship between viscosity and shear imparted into the system, (iii) effect of hold time on rheology of product. Specific examples of how this approach enabled scale-up across 1L, 10L, 200L, 500L and 1000L scales will be discussed.

Keywords: computational fluid dynamics, morphology, quality-by-design, rheology

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Authors: James A. Adeyanju, John O. Olajide, Akinbode A. Adedeji

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A predictive mathematical model based on the fundamental principles of mass transfer was developed to simulate the moisture content and oil content during Deep-Fat Frying (DFF) process of dodo. The resulting governing equation, that is, partial differential equation that describes rate of moisture loss and oil uptake was solved numerically using explicit Finite Difference Technique (FDT). Computer codes were written in MATLAB environment for the implementation of FDT at different frying conditions and moisture loss as well as oil uptake simulation during DFF of dodo. Plantain samples were sliced into 5 mm thickness and fried at different frying oil temperatures (150, 160 and 170 ⁰C) for periods varying from 2 to 4 min. The comparison between the predicted results and experimental data for the validation of the model showed reasonable agreement. The correlation coefficients between the predicted and experimental values of moisture and oil transfer models ranging from 0.912 to 0.947 and 0.895 to 0.957, respectively. The predicted results could be further used for the design, control and optimization of deep-fat frying process.

Keywords: frying, moisture loss, modelling, oil uptake

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Authors: Zsanett Bahor, Cristina Nunes-Fonseca, Gillian L. Currie, Emily S. Sena, Lindsay D.G. Thomson, Malcolm R. Macleod

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Psychosis is ranked as the third most disabling medical condition in the world by the World Health Organization. Despite a substantial amount of research in recent years, available treatments are not universally effective and have a wide range of adverse side effects. Since many clinical drug candidates are identified through in vivo modelling, a deeper understanding of these models, and their strengths and limitations, might help us understand reasons for difficulties in psychosis drug development. To provide an unbiased summary of the preclinical psychosis literature we performed a systematic electronic search of PubMed for publications modelling a psychotic disorder in vivo, identifying 14,721 relevant studies. Double screening of 11,000 publications from this dataset so far established 2403 animal studies of psychosis, with the most common model being schizophrenia (95%). 61% of these models are induced using pharmacological agents. For all the models only 56% of publications test a therapeutic treatment. We propose a systematic review of these studies to assess the prevalence of reporting of measures to reduce risk of bias, and a meta-analysis to assess the internal and external validity of these animal models. Our findings are likely to be relevant to future preclinical studies of psychosis as this generation of strong empirical evidence has the potential to identify weaknesses, areas for improvement and make suggestions on refinement of experimental design. Such a detailed understanding of the data which inform what we think we know will help improve the current attrition rate between bench and bedside in psychosis research.

Keywords: animal models, psychosis, systematic review, schizophrenia

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Authors: Amanda M. Tadini, Houssam Hajjoul, Gustavo Nicolodelli, Stéphane Mounier, Célia R. Montes, Débora M. B. P. Milori

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Soil organic matter (SOM) plays an important role in maintaining soil productivity and accounting for the promotion of biological diversity. The main components of the SOM are the humic substances which can be fractionated according to its solubility in humic acid (HA), fulvic acids (FA) and humin (HU). The determination of the chemical properties of organic matter as well as its interaction with metallic species is an important tool for understanding the structure of the humic fractions. Fluorescence spectroscopy has been studied as a source of information about what is happening at the molecular level in these compounds. Specially, soils of Amazon region are an important ecosystem of the planet. The aim of this study is to understand the molecular and structural composition of HA samples from Spodosol of Amazonia using the fluorescence Emission-Excitation Matrix (EEM) and Time Resolved Fluorescence Spectroscopy (TRFS). The results showed that the samples of HA showed two fluorescent components; one has a more complex structure and the other one has a simpler structure, which was also seen in TRFS through the evaluation of each sample lifetime. Thus, studies of this nature become important because it aims to evaluate the molecular and structural characteristics of the humic fractions in the region that is considered as one of the most important regions in the world, the Amazon.

Keywords: Amazonian soil, characterization, fluorescence, humic acid, lifetime

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Authors: Desouky Abd El Haleem, Sahar Zaki

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This work was conducted to develop a one-step multiplex PCR system for rapid, sensitive, and specific detection of three different bacterial pathogens, Escherichia coli, Pseudomonas aeruginosa, and Salmonella spp, directly in wastewater without prior isolation on selective media. As a molecular confirmatory test after isolation of the pathogens by classical microbiological methods, PCR-RFLP of their amplified 16S rDNA genes was performed. It was observed that the developed protocols have significance impact in the ability to detect sensitively, rapidly and specifically the three pathogens directly in water within short-time, represents a considerable advancement over more time-consuming and less-sensitive methods for identification and characterization of these kinds of pathogens.

Keywords: multiplex PCR, bacterial pathogens, Escherichia coli, Pseudomonas aeruginosa, Salmonella spp.

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Authors: Stephen Barnes, Ian Mills, Frances Cleary

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Augmented and virtual reality-based applications offer many benefits for the heritage and tourism sector. This technology provides a platform to showcase the regions of interest to people without the need for them to be physically present, which has had a positive impact on enticing tourists to visit those locations. However, the technology also provides the opportunity to present historical artefacts in a form that accurately represents their original, intended appearance. Three sites of interest were identified in the Lingaun Valley in South East Ireland, wherein virtual representations of site-specific artefacts of interest were created via a multidisciplinary team encompassing archaeology, art history, 3D modelling, design, and software development. The collated information has been presented to users via an augmented reality mobile-based application that provides information in an engaging manner that encourages an interest in history as well as visits to the sites in the Lingaun Valley.

Keywords: augmented reality, virtual heritage, 3D modelling, archaeology, virtual representation

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

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Determination of the behavior of clathrate hydrate with inhibitor in the THz region will provide useful information about hydrate plug control in the upstream of the oil and gas industry. In this study, terahertz time-domain spectroscopy (THz-TDS) revealed the inhibition of the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different molecular weights. Distinct footprints of phase transition in the THz region (0.4–2.2 THz) were analyzed and absorption coefficients and real part of refractive indices are obtained in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz spectroscopy, tetrahydrofuran, inhibitor

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Authors: Seyedmajid Mehrnia, Maximilan Kuhr, Peter F. Pelz

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Molecular Dynamics (MD) simulation is a proven method to inspect behaviours of lubricant oils in nano-scale gaps. However, most MD simulations on tribology have been performed with atomically smooth walls to determine wall slip and friction properties. This study will investigate the effect of porosity, specifically nano-porous walls, on wall slip properties of hydrocarbon oils confined between two walls in a Couette flow. Different pore geometries will be modelled to investigate the effect on wall slip and bulk shear. In this paper, the Polyalphaolefin (PAO) molecules are confined to a stationary and a moving wall. A hybrid force field consisting of different potential energy functions was employed in this MD simulation. Newton’s law defines how those forces will influence the atoms' movements. The interactions among surface atoms were simulated with an Embedded Atom Method (EAM) potential function which can represent the characteristics of metallic arrangements very strongly. We implemented NERD forcefield for intramolecular potential energy function. Also, Lennard-Jones potential was employed for nonbonded intermolecular interaction.

Keywords: slip length, molecular dynamics, critical shear rate, Couette flow

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Authors: Manel Brichni, Abdelhak-Djamel Seriai

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Systems are increasingly complex. To reduce their complexity, an abstract view of the system can simplify its development. To overcome this problem, we propose a method to decompose systems into subsystems while reducing their coupling. These subsystems represent components. Consisting of an existing object-oriented systems, the main idea of our approach is based on modelling as graphs all entities of an oriented object source code. Such modelling is easy to handle, so we can apply restructuring algorithms based on graph metrics. The particularity of our approach consists in integrating in addition to standard metrics, such as coupling and cohesion, some graph metrics giving more precision during the components identication. To treat this problem, we relied on the ROMANTIC approach that proposed a component-based software architecture recovery from an object oriented system.

Keywords: software reengineering, software component and interfaces, metrics, graphs

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Authors: Syed Asif Hassan, Syed Atif Hassan

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Multidrug-resistant Tuberculosis (MDR-TB) is an infection caused by the resistant strains of Mycobacterium tuberculosis that do not respond either to isoniazid or rifampicin, which are the most important anti-TB drugs. The increase in the occurrence of a drug-resistance strain of MTB calls for an intensive search of novel target-based therapeutics. In this context LprG (Rv1411c) a lipoprotein from MTB plays a pivotal role in the immune evasion of Mtb leading to survival and propagation of the bacterium within the host cell. Therefore, a machine learning method will be developed for generating a computational model that could predict for a potential anti LprG activity of the novel antituberculosis compound. The present study will utilize dataset from PubChem database maintained by National Center for Biotechnology Information (NCBI). The dataset involves compounds screened against MTB were categorized as active and inactive based upon PubChem activity score. PowerMV, a molecular descriptor generator, and visualization tool will be used to generate the 2D molecular descriptors for the actives and inactive compounds present in the dataset. The 2D molecular descriptors generated from PowerMV will be used as features. We feed these features into three different classifiers, namely, random forest, a deep neural network, and a recurring neural network, to build separate predictive models and choosing the best performing model based on the accuracy of predicting novel antituberculosis compound with an anti LprG activity. Additionally, the efficacy of predicted active compounds will be screened using SMARTS filter to choose molecule with drug-like features.

Keywords: antituberculosis drug, classifier, machine learning, molecular descriptors, prediction

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Authors: Ferinar Moaidi, Mahdi Moaidi

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Environmental issues and the ever-increasing in demand of electrical energy make it necessary to have distributed generation (DG) resources in the power system. In this research, in order to realize the goals of reducing losses and improving the voltage profile in a microgrid, the allocation and sizing of DGs have been used. The proposed Genetic Algorithm (GA) is described from the array of artificial intelligence methods for solving the problem. The algorithm is implemented on the IEEE 33 buses network. This study is presented in two scenarios, primarily to illustrate the effect of location and determination of DGs has been done to reduce losses and improve the voltage profile. On the other hand, decisions made with the one-level assumptions of load are not universally accepted for all levels of load. Therefore, in this study, load modelling is performed and the results are presented for multi-levels load state.

Keywords: distributed generation, genetic algorithm, microgrid, load modelling, loss reduction, voltage improvement

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Authors: Jiří F. Urbánek, Alena Oulehlová, Hana Malachová, Jiří J. Urbánek Jr.

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Crisis situations investigation and modelling are introduced and made within the complex system of energetic critical infrastructure, operating on peril´s environments. Every crisis situations and perils has an origin in the emergency/ crisis event occurrence and they need critical/ crisis interfaces assessment. Here, the emergency events can be expected - then crisis scenarios can be pre-prepared by pertinent organizational crisis management authorities towards their coping; or it may be unexpected - without pre-prepared scenario of event. But the both need operational coping by means of crisis management as well. The operation, forms, characteristics, behaviour and utilization of crisis management have various qualities, depending on real critical infrastructure organization perils, and prevention training processes. An aim is always - better security and continuity of the organization, which successful obtainment needs to find and investigate critical/ crisis zones and functions in critical infrastructure organization models, operating in pertinent perils environment. Our DYVELOP (Dynamic Vector Logistics of Processes) method is disposables for it. Here, it is necessary to derive and create identification algorithm of critical/ crisis interfaces. The locations of critical/ crisis interfaces are the flags of crisis situation in organization of critical infrastructure models. Then, the model of crisis situation will be displayed at real organization of Czech energetic crisis infrastructure subject in real peril environment. These efficient measures are necessary for the infrastructure protection. They will be derived for peril mitigation, crisis situation coping and for environmentally friendly organization survival, continuity and its sustainable development advanced possibilities.

Keywords: algorithms, energetic infrastructure complex system, modelling, peril´s environment

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Authors: Eugen Rusu

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The objective of the work proposed is to perform an analysis of the wave conditions in the Black Sea basin. This is especially focused on the spatial and temporal occurrences and on the dynamics of the most extreme storms in the context of the climate changes. A numerical modelling system, based on the spectral phase averaged wave model SWAN, has been implemented and validated against both in situ measurements and remotely sensed data, all along the sea. Moreover, a successive correction method for the assimilation of the satellite data has been associated with the wave modelling system. This is based on the optimal interpolation of the satellite data. Previous studies show that the process of data assimilation improves considerably the reliability of the results provided by the modelling system. This especially concerns the most sensitive cases from the point of view of the accuracy of the wave predictions, as the extreme storm situations are. Following this numerical approach, it has to be highlighted that the results provided by the wave modelling system above described are in general in line with those provided by some similar wave prediction systems implemented in enclosed or semi-enclosed sea basins. Simulations of this wave modelling system with data assimilation have been performed for the 30-year period 1987-2016. Considering this database, the next step was to analyze the intensity and the dynamics of the higher storms encountered in this period. According to the data resulted from the model simulations, the western side of the sea is considerably more energetic than the rest of the basin. In this western region, regular strong storms provide usually significant wave heights greater than 8m. This may lead to maximum wave heights even greater than 15m. Such regular strong storms may occur several times in one year, usually in the wintertime, or in late autumn, and it can be noticed that their frequency becomes higher in the last decade. As regards the case of the most extreme storms, significant wave heights greater than 10m and maximum wave heights close to 20m (and even greater) may occur. Such extreme storms, which in the past were noticed only once in four or five years, are more recent to be faced almost every year in the Black Sea, and this seems to be a consequence of the climate changes. The analysis performed included also the dynamics of the monthly and annual significant wave height maxima as well as the identification of the most probable spatial and temporal occurrences of the extreme storm events. Finally, it can be concluded that the present work provides valuable information related to the characteristics of the storm conditions and on their dynamics in the Black Sea. This environment is currently subjected to high navigation traffic and intense offshore and nearshore activities and the strong storms that systematically occur may produce accidents with very serious consequences.

Keywords: Black Sea, extreme storms, SWAN simulations, waves

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Authors: M. R. Ghasemi, R. Ghiasi, H. Varaee

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Surrogate model has received increasing attention for use in detecting damage of structures based on vibration modal parameters. However, uncertainties existing in the measured vibration data may lead to false or unreliable output result from such model. In this study, an efficient approach based on Monte Carlo simulation is proposed to take into account the effect of uncertainties in developing a surrogate model. The probability of damage existence (PDE) is calculated based on the probability density function of the existence of undamaged and damaged states. The kriging technique allows one to genuinely quantify the surrogate error, therefore it is chosen as metamodeling technique. Enhanced version of ideal gas molecular movement (EIGMM) algorithm is used as main algorithm for model updating. The developed approach is applied to detect simulated damage in numerical models of 72-bar space truss and 120-bar dome truss. The simulation results show the proposed method can perform well in probability-based damage detection of structures with less computational effort compared to direct finite element model.

Keywords: probability-based damage detection (PBDD), Kriging, surrogate modeling, uncertainty quantification, artificial intelligence, enhanced ideal gas molecular movement (EIGMM)

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Authors: O. Ojeda Mena, Y. Cressault, P. Teulet, J. P. Gonnet, D. F. N. Santos, MD. Cunha, M. S. Benilov

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The assumption of plasma in local thermal equilibrium (LTE) is commonly used to perform electric arc simulations for industrial applications. This assumption allows to model the arc using a set of magneto-hydromagnetic equations that can be solved with a computational fluid dynamic code. However, the LTE description is only valid in the arc column, whereas in the regions close to the electrodes the plasma deviates from the LTE state. The importance of these near-electrode regions is non-trivial since they define the energy and current transfer between the arc and the electrodes. Therefore, any accurate modelling of the arc must include a good description of the arc-electrode phenomena. Due to the modelling complexity and computational cost of solving the near-electrode layers, a simplified description of the arc-electrode interaction was developed in a previous work to study a steady high-pressure arc discharge, where the near-electrode regions are introduced at the interface between arc and electrode as boundary conditions. The present work proposes a similar approach to simulate the arc ignition in a free-burning arc configuration following an LTE description of the plasma. To obtain the transient evolution of the arc characteristics, appropriate boundary conditions for both the near-cathode and the near-anode regions are used based on recent publications. The arc-cathode interaction is modeled using a non-linear surface heating approach considering the secondary electron emission. On the other hand, the interaction between the arc and the anode is taken into account by means of the heating voltage approach. From the numerical modelling, three main stages can be identified during the arc ignition. Initially, a glow discharge is observed, where the cold non-thermionic cathode is uniformly heated at its surface and the near-cathode voltage drop is in the order of a few hundred volts. Next, a spot with high temperature is formed at the cathode tip followed by a sudden decrease of the near-cathode voltage drop, marking the glow-to-arc discharge transition. During this stage, the LTE plasma also presents an important increase of the temperature in the region adjacent to the hot spot. Finally, the near-cathode voltage drop stabilizes at a few volts and both the electrode and plasma temperatures reach the steady solution. The results after some seconds are similar to those presented for thermionic cathodes.

Keywords: arc-electrode interaction, thermal plasmas, electric arc simulation, cold electrodes

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Authors: Guoqian Ren, Haijiang Li, Jisong Zhang

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Over the past 40 years, urban development has undergone large-scale, high-speed expansion, beyond what was previously considered normal and in a manner not proportionally related to population growth or physical considerations. With more scientific and refined decision-making in the urban construction process, new urbanization approaches, aligned with public-private partnerships (PPPs) which evolved in the early 1990s, have become acceptable and, in some situations, even better solutions to outstanding urban municipal construction projects, especially in developing countries. However, as the main driving force to deal with urban public services, PPPs are still problematic regarding value for money (VFM) process in most large-scale construction projects. This paper therefore reviews recent PPP articles in popular project management journals and relevant toolkits, published in the last 10 years, to identify the indicators that influence VFM within PPPs across regions. With increasing concerns about profitability and environmental and social impacts, the current PPP structure requires a more integrated platform to manage multi-performance project life cycles. Building information modelling (BIM), a popular approach to the procurement process in AEC sectors, provides the potential to ensure VFM while also working in tandem with the semantic approach to holistically measure life cycle costs (LCC) and achieve better sustainability. This paper suggests that BIM applied to the entire PPP life cycle could support holistic decision-making regarding VFM processes and thus meet service targets.

Keywords: public-private partnership, value for money, building information modelling, semantic approach

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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: M. Kharazmi, M. Zakeri, M. Packirisamy, J. Faraji

Abstract:

Micro/Nanorobotics or manipulation of nanoparticles by Atomic Force Microscopic (AFM) is one of the most important solutions for controlling the movement of atoms, particles and micro/nano metrics components and assembling of them to design micro/nano-meter tools. Accurate modelling of manipulation requires identification of forces and mechanical knowledge in the Nanoscale which are different from macro world. Due to the importance of the adhesion forces and the interaction of surfaces at the nanoscale several friction models were presented. In this research, friction and normal forces that are applied on the AFM by using of the dynamic bending-torsion model of AFM are obtained based on Hurtado-Kim friction model (HK), Johnson-Kendall-Robert contact model (JKR) and Greenwood-Williamson roughness model (GW). Finally, the effect of standard deviation of asperities height on the normal load, friction force and friction coefficient are studied.

Keywords: atomic force microscopy, contact model, friction coefficient, Greenwood-Williamson model

Procedia PDF Downloads 186

Authors: Hamid Khachab, Yamani Abdelkafi, Mouna Barhmi

Abstract:

The epitaxial growth has great important in the fabricate of the new semi-conductors devices and upgrading many factors, such as the quality of crystallization and efficiency with their deferent types and the most effective epitaxial technique is the molecular beam epitaxial. The MBE growth modeling allows to confirm the experiments results out by atomic beam and to analyze the microscopic phenomena. In of our work, we determined the growth processes specially the ZnSe epitaxial technique by Kinetic Monte Carlo method and we also give observations that are made in real time at the growth temperature using reflection high energy electron diffraction (RHEED) and photoemission current.

Keywords: molecular beam epitaxy, II-VI, morpholy, photoemission, RHEED, simulation, kinetic Monte Carlo, ZnSe

Procedia PDF Downloads 472

Authors: A. Chowdhury, P. Egodawatta, J. M. McGree, A. Goonetilleke

Abstract:

Hydrologic models are increasingly used as tools to predict stormwater quantity and quality from urban catchments. However, due to a range of practical issues, most models produce gross errors in simulating complex hydraulic and hydrologic systems. Difficulty in finding a robust approach for model calibration is one of the main issues. Though automatic calibration techniques are available, they are rarely used in common commercial hydraulic and hydrologic modelling software e.g. MIKE URBAN. This is partly due to the need for a large number of parameters and large datasets in the calibration process. To overcome this practical issue, a framework for automatic calibration of a hydrologic model was developed in R platform and presented in this paper. The model was developed based on the time-area conceptualization. Four calibration parameters, including initial loss, reduction factor, time of concentration and time-lag were considered as the primary set of parameters. Using these parameters, automatic calibration was performed using Approximate Bayesian Computation (ABC). ABC is a simulation-based technique for performing Bayesian inference when the likelihood is intractable or computationally expensive to compute. To test the performance and usefulness, the technique was used to simulate three small catchments in Gold Coast. For comparison, simulation outcomes from the same three catchments using commercial modelling software, MIKE URBAN were used. The graphical comparison shows strong agreement of MIKE URBAN result within the upper and lower 95% credible intervals of posterior predictions as obtained via ABC. Statistical validation for posterior predictions of runoff result using coefficient of determination (CD), root mean square error (RMSE) and maximum error (ME) was found reasonable for three study catchments. The main benefit of using ABC over MIKE URBAN is that ABC provides a posterior distribution for runoff flow prediction, and therefore associated uncertainty in predictions can be obtained. In contrast, MIKE URBAN just provides a point estimate. Based on the results of the analysis, it appears as though ABC the developed framework performs well for automatic calibration.

Keywords: automatic calibration framework, approximate bayesian computation, hydrologic and hydraulic modelling, MIKE URBAN software, R platform

Procedia PDF Downloads 287

Authors: Fatemeh Yazdanmehr, Iulian Nistor

Abstract:

The scope of the current study is the prediction of water separation in a two-stage industrial crude oil desalting plant. This research study was focused on developing a desalting operation in an existing production unit of one Iranian heavy oil field with 75 MBPD capacity. Because of some operational issues, such as oil dehydration at high temperatures, the optimization of the desalter operational parameters was essential. The mathematical desalting is modeled based on the population balance method. The existing operational data is used for tuning and validation of the accuracy of the modeling. The inlet oil temperature to desalter used was decreased from 110°C to 80°C, and the desalted electrical field was increased from 0.75 kv to 2.5 kv. The proposed condition for the desalter also meets the water oil specification. Based on these conditions of desalter, the oil recovery is increased by 574 BBL/D, and the gas flaring decrease by 2.8 MMSCF/D. Depending on the oil price, the additional production of oil can increase the annual income by about $15 MM and reduces greenhouse gas production caused by gas flaring.

Keywords: desalter, demulsification, modelling, water-oil separation, crude oil emulsion

Procedia PDF Downloads 51

Authors: Monica Lia

Abstract:

This article presents a customer data analysis model using business intelligence tools for data modelling, transforming, data visualization and dynamic reports building. Economic organizational customer’s analysis is made based on the information from the transactional systems of the organization. The paper presents how to develop the data model starting for the data that companies have inside their own operational systems. The owned data can be transformed into useful information about customers using business intelligence tool. For a mature market, knowing the information inside the data and making forecast for strategic decision become more important. Business Intelligence tools are used in business organization as support for decision-making.

Keywords: customer analysis, business intelligence, data warehouse, data mining, decisions, self-service reports, interactive visual analysis, and dynamic dashboards, use cases diagram, process modelling, logical data model, data mart, ETL, star schema, OLAP, data universes

Procedia PDF Downloads 413