Search results for: molecular modelling

Authors: Fangtian Fan, Zhaoguo Liu, Yin Lu

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Early recurrence (ER) (< 1 year) after liver resection is one of the most important factors that impacts the prognosis of patients with hepatocellular carcinoma (HCC). However, the molecular mechanisms and predictive indexes of ER after curative resection remain largely unknown. The present study aimed to exploit the role of EGFR signaling in EMT and early recurrence of HCC after curative resection and elucidate the molecular mechanisms. Our results showed that nuclear beta-catenin / PKM2 was a independent predictor of early recurrence after curative resection in EGFR-overexpressed HCC. Mechanistic investigation indicated that nuclear accumulation of beta-catenin and PKM2 induced by EGFR signal promoted HCC cell invasion and proliferation, which were required for early recurrence of HCC. These effects were mediated by PI3K/AKT and ERK pathways rather than the canonical Wnt signaling. In conclusions, EGFR signal induced-nuclear translocation of beta-catenin and PKM2 promotes HCC malignancy and indicates early recurrence after curative resection.

Keywords: beta-catenin, early recurrence, hepatocellular carcinoma, malignancy, PKM2

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Authors: Innocent O. Arukalam, Emeka E. Oguzie

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Interest in the development of eco-friendly anti-corrosion coatings using bio-based renewable materials is gaining momentum recently. To this effect, chitin biopolymer, which is non-toxic, biodegradable, and inherently possesses anti-microbial property, was successfully synthesized from snail shells and used as a filler in the preparation of epoxy coating. The chitin particles were characterized with contact angle goniometer, scanning electron microscope (SEM), Fourier transform infrared (FTIR) spectrophotometer, and X-ray diffractometer (XRD). The performance of the coatings was evaluated by immersion and electrochemical impedance spectroscopy (EIS) tests. Electronic structure properties of the coating ingredients and molecular level interaction of the corrodent and coated Q235 steel were appraised by quantum chemical computations (QCC) and molecular dynamics (MD) simulation techniques, respectively. The water contact angle (WCA) measurement of chitin particles was found to be 129.3o while that of chitin particles modified with amino trimethoxy silane (ATMS) was 149.6o, suggesting it is highly hydrophobic. Immersion and EIS analyses revealed that epoxy coating containing silane-modified chitin exhibited lowest water absorption and highest barrier as well as anti-corrosion performances. The QCC showed that quantum parameters for the coating containing silane-modified chitin are optimum and therefore corresponds to high corrosion protection. The high negative value of adsorption energies (Eads) for the coating containing silane-modified chitin indicates the coating molecules interacted and adsorbed strongly on the steel surface. The observed results have shown that silane-modified epoxy-chitin coating would perform satisfactorily for surface protection of metal structures in saline environment.

Keywords: chitin, EIS, epoxy coating, hydrophobic, molecular dynamics simulation, quantum chemical computation

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Authors: C. Asha Poorna, N. S. Pradeep

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The biological function of lipase is to catalyze the hydrolysis of triacylglycerols to give free fatty acid, diacylglycerols, mono-acylglycerols and glycerol. They constitute the most important group of biocatalysts for biotechnological applications. The aim of the present study was to identify the lipolytic activity of Streptomyces sp. From soil sample collected from the sacred groves of southern Kerala. The culture conditions of the isolate were optimised and the enzyme was purified and characterised. The purification was attempted with acetone precipitation. The isolate observed to have high lipolytic activity and identified to be of Streptomyces strain. The purification was attempted with acetone precipitation. The purified enzyme observed to have an apparent molecular mass of ~60kDa by sodium dodecyl sulphate polyacrylamide gel electrophoresis (SDS-PAGE). The enzyme showed maximum activity at 60oC and pH-8. The lipase showed tolerance towards different organic solvents like ethanol and methanol that are commonly used in transesterification reactions to displace alcohol from triglycerides contained in renewable resources to yield fatty acid alkyl esters known as biodiesel.

Keywords: lipase, Streptomyces, biodiesel, fatty acid, transesterification

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Authors: Naveeda Akhtar Qureshi, Wajiha

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Coccidiosis is a protozoan parasitic disease of genus Eimeria. It is an avian infection causing a great economic loss of 3 billion USD per year globally. A number of anticoccidial drugs are in use however many of them have side effects and cost effective. With increase in poultry demand throughout the world there is a need of more drugs and vaccines against coccidiosis. The present study is based upon the use of F. racemosa a medicinal plant to be a potential source of anticoccidial agents. The methanolic leaves extract was fractionated by column and thin layer chromatography and got nineteen fractions. Each fraction different concentrations was evaluated for its anticoccidial properties in an invitro experiment against E. tenella, E. necatrix and E. mitis. The anticoccidial active fractions were further characterized by spectroscopy (UV-Vis, FTIR) and GC-MS analysis. The in silico molecular docking of active fractions identified compounds were carried out. Among all fractions significantly maximum sporulation inhibition efficacy was shown by F-19 (67.11±2.18) followed by F-15 (65.21±1.34) at concentration of 30mg/ml against E. tenella. The significantly highest sporozoites viability inhibition was shown by F-19 (69.23±2.11) followed by F-15 (67.14±1.52) against E. necatrix at concentration 30mg/ml. Anticoccidial active fractions 15 and 19 showed peak spectrum at 207 and 202nm respectively by UV analysis. Their FTIR analysis confirmed the presence of carboxylic acid, amines, phenols, etc. Anticoccidial active compounds like Cyclododecane methanol, oleic acid, Octadecanoic acid, etc were identified by GC-MS analysis. Identified compounds in silico molecular docking study showed that cyclododecane methanol of F-19 and oleic acid of F-15 showed highest binding affinity with target S-Adenosylmethionine synthase. Hence for further authentication in vivo anticoccidial studies are recommended.

Keywords: ficus racemosa, cluster fig, column chromatography, anticoccidial fractions, GC-MS, molecular docking., s-adenosylmethionine synthase

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Authors: Hung-Chu Chen, Han Qi, Bauke de Vries

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Energy consumption in the urban environment has attracted numerous researches in recent decades. However, it is comparatively rare to find literary works which investigated 3D spatial analysis of urban energy demand modelling. In order to analyze the spatial correlation between urban morphology and energy demand comprehensively, this paper investigates their relation by using the spatial regression tool. In addition, the spatial regression tool which is applied in this paper is ordinary least squares regression (OLS) and geographically weighted regression (GWR) model. Normalized Difference Built-up Index (NDBI), Normalized Difference Vegetation Index (NDVI), and building volume are explainers of urban morphology, which act as independent variables of Energy-land use (E-L) model. NDBI and NDVI are used as the index to describe five types of land use: urban area (U), open space (O), artificial green area (G), natural green area (V), and water body (W). Accordingly, annual electricity, gas demand and energy demand are dependent variables of the E-L model. Based on the analytical result of E-L model relation, it revealed that energy demand and urban morphology are closely connected and the possible causes and practical use are discussed. Besides, the spatial analysis methods of OLS and GWR are compared.

Keywords: energy demand model, geographically weighted regression, normalized difference built-up index, normalized difference vegetation index, spatial statistics

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Authors: Suliman Khan, Rabeea Siddique, Mengzhou Xue

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Background: Patients with neurological disorders often display altered circadian rhythms. The disrupted circadian rhythms through chronic jetlag or shiftwork are thought to increase the risk and severity of human disease, including cancer, psychiatric, and related brain diseases. In this study, we investigated the impact of shiftwork or chronic jetlag (CJL) like conditions on mice’s brains. Transcriptome profiling based on RNA sequencing revealed that genes associated with serious neurological disorders were differentially expressed in the nucleus accumbens (NAc) and prefrontal cortex (PFC). According to the qPCR analysis, several key regulatory genes associated with neurological disorders were significantly altered in the NAc, PFC, hypothalamus, hippocampus, and striatum. Serotonin levels and the expression levels of serotonin transporters and receptors were significantly altered in mice treated with CJL. Overall, these results indicate that CJL may increase the risk of neurological disorders by disrupting the key regulatory genes, biological functions, serotonin, and corticosterone. These molecular linkages can further be studied to investigate the mechanism underlying CJL or shiftwork-mediated neurological disorders in order to develop treatment strategies.

Keywords: chronic jetlag, molecular profiles, brain disorders, circadian rhythms

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Authors: Alexis John de Britto

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Studies were performed to select the superior genotypes based on intra-specific variations, caused by phytogeographical, climatic and edaphic parameters of three anti cancer drug yielding mangrove plants such as Acanthus ilicifolius L., Calophyllum inophyllum L. and Excoecaria agallocha L. using ISSR (Inter Simple Sequence Repeats) markers and phytochemical analysis such as preliminary phytochemical tests, TLC, HPTLC, HPLC and antioxidant tests. The plants were collected from five different geographical locations of the East Coast of south India. Genetic heterozygosity, Nei’s gene diversity, Shannon’s information index and Percentage of polymorphism between the populations were calculated using POPGENE software. Cluster analysis was performed using UPGMA algorithm. AMOVA and correlations between genetic diversity and soil factors were analyzed. Combining the molecular and phytochemical variations superior genotypes were selected. Conservation constraints and methods of efficient exploitation of the species are discussed.

Keywords: anti-cancer drug yielding plants, DNA fingerprinting, phytochemical analysis, selection of superior genotypes

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Authors: Arun Goel

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The present paper attempts to investigate the prediction of air entrainment rate and aeration efficiency of a free over-fall jets issuing from a triangular sharp crested weir by using regression based modelling. The empirical equations, support vector machine (polynomial and radial basis function) models and the linear regression techniques were applied on the triangular sharp crested weirs relating the air entrainment rate and the aeration efficiency to the input parameters namely drop height, discharge, and vertex angle. It was observed that there exists a good agreement between the measured values and the values obtained using empirical equations, support vector machine (Polynomial and rbf) models, and the linear regression techniques. The test results demonstrated that the SVM based (Poly & rbf) model also provided acceptable prediction of the measured values with reasonable accuracy along with empirical equations and linear regression techniques in modelling the air entrainment rate and the aeration efficiency of a free over-fall jets issuing from triangular sharp crested weir. Further sensitivity analysis has also been performed to study the impact of input parameter on the output in terms of air entrainment rate and aeration efficiency.

Keywords: air entrainment rate, dissolved oxygen, weir, SVM, regression

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Authors: Said Ghalem

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Honey is primarily composed of sugars: glucose and fructose. Depending honey, it's either fructose or glucose predominates. More the fructose concentration and the less the glycemic index (GI) is high. Thus, changes in the insulin response shows a decrease of the amount of insulin secreted at an increased fructose honey. Honey is also a compound that can reduce the lipid in the blood. Several studies on animals, but which remain to be checked in humans, have shown that the honey can have interesting effects when combined with other molecules: associated with Metformin (a medicine taken by diabetics), it shows the benefits and effects of diabetes preserves the tissue; associated ginger, it increases the antioxidant activity and thus avoids neurologic complications, neuropathic. Molecular modeling techniques are widely used in chemistry, biology, and the pharmaceutical industry. Most of the currently existing drugs target enzymes. Inhibition of DPP-4 is an important approach in the treatment of type 2 diabetes. We have chosen for the inhibition of DPP-4 the following molecules: Linagliptin (BI1356), Sitagliptin (Januvia), Vildagliptin, Saxagliptin, Alogliptin, and Metformin (Glucophage), that are involved in the disease management of type 2 diabetes and added to honey. For this, we used software Molecular Operating Environment. A Wistar rat study was initiated in our laboratory with a well-studied protocol; after sacrifice, according to international standards and respect for the animal This theoretical approach predicts the mode of interaction of a ligand with its target. The honey can have interesting effects when combined with other molecules, it shows the benefits and effects of honey preserves the tissue, it increases the antioxidant activity, and thus avoids neurologic complications, neuropathic or macrovascular. The organs, especially the kidneys of Wistar, shows that the parameters to renal function let us conclude that damages caused by diabetes are slightly perceptible than those observed without the addition of a high concentration of fructose honey.

Keywords: honey, molecular modeling, DPP4 enzyme, metformin

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Authors: William J. Crowther, Conor Marsh

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Object-based flow simulation allows fast computation of arbitrarily complex aerodynamic models made up of simple objects with limited flow interactions. The proposed approach is universally applicable to objects made from arbitrarily scaled ellipsoid primitives at arbitrary aerodynamic attitude and angular rate. The use of a component-based aerodynamic modelling approach increases efficiency by allowing selective inclusion of different physics models at run-time and allows extensibility through the development of new models. Insight into the numerical stability of the model under first order fixed-time step integration schemes is provided by stability analysis of the drag component. The compute cost of model components and functions is evaluated and compared against numerical benchmarks. Model static outputs are verified against theoretical expectations and dynamic behaviour using falling plate data from the literature. The model is applied to a range of case studies to demonstrate the efficacy of its application in extensibility, ease of use, and low computational cost. Dynamically complex multi-body systems can be implemented in a transparent and efficient manner, and we successfully demonstrate large scenes with hundreds of objects interacting with diverse flow fields.

Keywords: aerodynamics, real-time simulation, low-order model, flight dynamics

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Authors: Aïssa Rezzoug

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This paper is aimed to bring new elements that demonstrate the tide caused the groundwater to rise in the shoreline band, on which the urban areas occurs, especially in the western coastal cities of the Kingdom of Saudi Arabia like Jeddah. The reason for the last events of Jeddah inundation was the groundwater rise in the city coupled at the same time to a strong precipitation event. This paper will illustrate the tide participation in increasing the groundwater level significantly. It shows that the reason for internal groundwater recharge within the urban area is not only the excess of the water supply coming from surrounding areas, due to the human activity, with lack of sufficient and efficient sewage system, but also due to tide effect. The research study follows a quantitative method to assess groundwater level rise risks through many in-situ measurements and mathematical modelling. The proposed approach highlights groundwater level, in the urban areas of the city on the shoreline band, reaching the high tide level without considering any input from precipitation. Despite the small tide in the Red Sea compared to other oceanic coasts, the groundwater level is considerably enhanced by the tide from the seaside and by the freshwater table from the landside of the city. In these conditions, the groundwater level becomes high in the city and prevents the soil to evacuate quickly enough the surface flow caused by the storm event, as it was observed in the last historical flood catastrophe of Jeddah in 2009.

Keywords: flood, groundwater rise, Jeddah, tide

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Authors: Manal Alhazmi, Artem Mishchenko

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A molecular fluids' behavior and interaction with other materials at the nanoscale is a complex process. Nanoscale fluids behave so differently than macroscale fluids and interact with other materials in unique ways. It is, therefore, feasible to understand the molecular behavior of H₂O in such two-dimensional nanoscale systems by studying (CaSO4-2H2O), commonly known as gypsum. In the present study, spectroscopic measurements on a 2D structure of exfoliated gypsum crystals are carried out by Raman and IR spectroscopy. An array of gypsum flakes with thicknesses ranging from 8nm to 100nm were observed and analyzed for their Raman and IR spectrum. Water molecules stretching modes spectra lines were also measured and observed in nanoscale gypsum flakes and compared with those of bulk crystals. CaSO4-2H2O crystals have Raman and infrared bands at 3341 cm-1 resulting from the weak hydrogen bonds between the water molecules. This internal vibration of water molecules, together with external vibrations with other atoms, are responsible for these bands. There is a shift of about 70 cm-1 In the peak position of thin flakes with respect to the bulk crystal, which is a result of the different atomic arrangement from bulk to thin flake on the nano scale. An additional peak was observed in Raman spectra around 2910-3137 cm⁻¹ in thin flakes but is missing in bulk crystal. This additional peak is attributed to a combined mode of water internal (stretching mode at 3394cm⁻¹) and external vibrations. In addition to Raman and infra- red analysis of gypsum 2D structure, electrical measurements were conducted to reveal the water molecules transport behavior in such systems. Electrical capacitance of the fabricated device is measured and found to be (0.0686 *10-12) F, and the calculated dielectric constant (ε) is (12.26).

Keywords: gypsum, infra-red spectroscopy, raman spectroscopy, H₂O behavior

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Authors: Karen C. Olufokunbi, Odetunji A. Odejobi

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The discourse of this paper is the examination of the generation, accumulation and growth of e-waste in a developing country. Images and other data about computer e-waste were collected using a digital camera, 290 copies of questionnaire and three structured interviews using Obafemi Awolowo University (OAU), Ile-Ife, Nigeria environment as a case study. The numerical data were analysed using R data analysis and process tool. Automata-based techniques and Petri net modeling tool were used to design and simulate a computational model for the recovery of saleable materials from e-waste. The R analysis showed that at a 95 percent confidence level, the computer equipment that will be disposed by 2020 will be 417 units. Compared to the 800 units in circulation in 2014, 50 percent of personal computer components will become e-waste. This indicates that personal computer components were in high demand due to their low costs and will be disposed more rapidly when replaced by new computer equipment Also, 57 percent of the respondents discarded their computer e-waste by throwing it into the garbage bin or by dumping it. The simulated model using Coloured Petri net modelling tool for the process showed that the e-waste dynamics is a forward sequential process in the form of a pipeline meaning that an e-waste recovery of saleable materials process occurs in identifiable discrete stages indicating that e-waste will continue to accumulate and grow in volume with time.

Keywords: Coloured Petri net, computational modelling, electronic waste, electronic waste process dynamics

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Authors: Hong Su, Qiuju Yan, Wei Du, En Hu, Zhaoyu Yang, Wei Zhang, Yusheng Li, Tao Tang, Wang yang, Shushan Zhao

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Osteoarthritis (OA) is a severe chronic inflammatory disease. As the main active component of Astragalus mongholicus Bunge, a classic traditional ethnic herb, calycosin exhibits anti-inflammatory action and its mechanism of exact targets for OA have yet to be determined. In this study, we established an anterior cruciate ligament transection (ACLT) mouse model. Mice were randomized to sham, OA, and calycosin groups. Cartilage synthesis markers type II collagen (Col-2) and SRY-Box Transcription Factor 9 (Sox-9) increased significantly after calycosin gavage. While cartilage matrix degradation index cyclooxygenase-2 (COX-2), phosphor-epidermal growth factor receptor (p-EGFR), and matrix metalloproteinase-9 (MMP9) expression were decreased. With the help of network pharmacology and molecular docking, these results were confirmed in chondrocyte ATDC5 cells. Our results indicated that the calycosin treatment significantly improved cartilage damage, this was probably attributed to reversing the imbalance between chondrocyte synthesis and catabolism.

Keywords: calycosin, osteoarthritis, network pharmacology, molecular docking, inflammatory, cyclooxygenase 2

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Authors: Ngoc Trung Ngo, Buddhima Indraratna, Cholachat Rujikiathmakjornr

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For several hundred years, the design of railway tracks has practically remained unchanged. Traditionally, rail tracks are placed on a ballast layer due to several reasons, including economy, rapid drainage, and high load bearing capacity. The primary function of ballast is to distributing dynamic track loads to sub-ballast and subgrade layers, while also providing lateral resistance and allowing for rapid drainage. Upon repeated trainloads, the ballast becomes fouled due to ballast degradation and the intrusion of fines which adversely affects the strength and deformation behaviour of ballast. This paper presents the use of three-dimensional discrete element method (DEM) in studying the shear behaviour of the fouled ballast subjected to direct shear loading. Irregularly shaped particles of ballast were modelled by grouping many spherical balls together in appropriate sizes to simulate representative ballast aggregates. Fouled ballast was modelled by injecting a specified number of miniature spherical particles into the void spaces. The DEM simulation highlights that the peak shear stress of the ballast assembly decreases and the dilation of fouled ballast increases with an increase level of fouling. Additionally, the distributions of contact force chain and particle displacement vectors were captured during shearing progress, explaining the formation of shear band and the evolutions of volumetric change of fouled ballast.

Keywords: railway ballast, coal fouling, discrete element modelling, discrete element method

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Authors: T. Abohalkuma, J. Telegdi

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Preparation, characterization, and application of self-assembled monolayers (SAM) formed by fluorophosphonic and undecenyl phosphonic acids on carbon steel surfaces as anticorrosive nanocoatings were demonstrated. The anticorrosive efficacy of these SAM layers was followed by atomic force microscopy, as the change in the surface morphology caused by layer deposition and corrosion processes was monitored. The corrosion process was determined by electrochemical potentiodynamic polarization, whereas the surface wettability of the carbon steel samples was tested with the use of static and dynamic contact angle measurements. Results showed that both chemicals produced good protection against corrosion as they performed as anodic inhibitors, especially with increasing the time of layer formation, which results in a more compact molecular film. According to the atomic force microscope (AFM) images, the fluoro-phosphonic acid self-assembled molecular layer can control the general as well as the pitting corrosion, but the SAM layers of the undecenyl-phosphonic acid cannot inhibit the pitting corrosion. The AFM and the contact angle measurements confirmed the results achieved by electrochemical measurements.

Keywords: nanolayers, corrosion, phosphonic acids, coatings

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Authors: Suliman A. I. Ali, Mory Mandiana Diakite, Saqib Ali, Man-Qun Wang

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Lesser grain borer, Rhyzopertha dominica, is a causing damages of stored grains all tropical and subtropical area in the global, according to the information of antenna cDNA library of R. dominica, three olfactory protein genes, including R.domica CSPs2, R.domica PBPs1, R.domica PBPs2 genes (GenBank accessions are KJ186798.1, KJ186830.1, KJ186831.1 separately.), were successfully cloned. For sequencing and phylogenetic analysis, R.domica CSPs1 and R.domica CSPs2 belonged to Minus-C CSPs showed that have 4 conserved cysteine residues, while R.domica PBPs1 and R.domica PBPs2 showed conserved amino acids in all PBPs six conserved cysteine residues. The results of transcription expression level of PBPs1 and PBPs2 of R. dominica showed that the expression level of R.domnica PBP2 is much higher than that of R.domnica PBP1. The variation transcription level at the different developmental time suggested the PBP1, and PBP2 had their particular job in searching food sources, mates and oviposition sites.

Keywords: Rhyzopertha dominica, CSPs, PBPs, molecular cloning

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Authors: Olaf Visker, Arnout De Vries, Lambert Schomaker

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Predictive policing refers to the usage of analytical techniques to identify potential criminal activity. It has been widely implemented by various police departments. Being a relatively new area of research, there are, to the author’s knowledge, no absolute tried, and true methods and they still exhibit a variety of potential problems. One of those problems is closely related to the lack of understanding of how acting on these prediction influence crime itself. The goal of law enforcement is ultimately crime reduction. As such, a policy needs to be established that best facilitates this goal. This research aims to find such a policy by using adversarial agent-based modeling in combination with modern reinforcement learning techniques. It is presented here that a baseline model for both law enforcement and criminal agents and compare their performance to their respective reinforcement models. The experiments show that our smart law enforcement model is capable of reducing crime by making more deliberate choices regarding the locations of potential criminal activity. Furthermore, it is shown that the smart criminal model presents behavior consistent with popular crime theories and outperforms the baseline model in terms of crimes committed and time to capture. It does, however, still suffer from the difficulties of capturing long term rewards and learning how to handle multiple opposing goals.

Keywords: adversarial, agent based modelling, predictive policing, reinforcement learning

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Authors: B. Almassri, F. Almahmoud, R. Francois

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Near surface mounted reinforcement (NSM) technique is one of the promising techniques used nowadays to strengthen reinforced concrete (RC) structures. In the NSM technique, the Carbon Fibre Reinforced Polymer (CFRP) rods are placed inside pre-cut grooves and are bonded to the concrete with epoxy adhesive. This paper studies the non-classical mode of failure ‘the separation of concrete cover’ according to experimental and numerical FE modelling results. Experimental results and numerical modelling results of a 3D finite element (FE) model using the commercial software Abaqus and 2D FE model FEMIX were obtained on two beams, one corroded (25 years of corrosion procedure) and one control (A1CL3-R and A1T-R) were each repaired in bending using NSM CFRP rod and were then tested up to failure. The results showed that the NSM technique increased the overall capacity of control and corroded beams despite a non-classical mode of failure with separation of the concrete cover occurring in the corroded beam due to damage induced by corrosion. Another FE model used external steel stirrups around the repaired corroded beam A1CL3-R which failed with the separation of concrete cover, this model showed a change in the mode of failure form a non-classical mode of failure by the separation of concrete cover to the same mode of failure of the repaired control beam by the crushing of compressed concrete.

Keywords: corrosion, repair, Reinforced Concrete, FEM, CFRP, FEMIX

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Authors: Gómez R. Marta, Martín M. Jesús María

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The general aim of this paper identifies the areas of highest concentration of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) around the incinerator through the use of dispersion models. Atmospheric dispersion models are useful tools for estimating and prevent the impact of emissions from a particular source in air quality. These models allow considering different factors that influence in air pollution: source characteristics, the topography of the receiving environment and weather conditions to predict the pollutants concentration. The PCDD/Fs, after its emission into the atmosphere, are deposited on water or land, near or far from emission source depending on the size of the associated particles and climatology. In this way, they are transferred and mobilized through environmental compartments. The modelling of PCDD/Fs was carried out with following tools: Atmospheric Dispersion Model Software (ADMS) and Surfer. ADMS is a dispersion model Gaussian plume, used to model the impact of air quality industrial facilities. And Surfer is a program of surfaces which is used to represent the dispersion of pollutants on a map. For the modelling of emissions, ADMS software requires the following input parameters: characterization of emission sources (source type, height, diameter, the temperature of the release, flow rate, etc.) meteorological and topographical data (coordinate system), mainly. The study area was set at 5 Km around the incinerator and the first population center nearest to focus PCDD/Fs emission is about 2.5 Km, approximately. Data were collected during one year (2013) both PCDD/Fs emissions of the incinerator as meteorology in the study area. The study has been carried out during period's average that legislation establishes, that is to say, the output parameters are taking into account the current legislation. Once all data required by software ADMS, described previously, are entered, and in order to make the representation of the spatial distribution of PCDD/Fs concentration and the areas affecting them, the modelling was proceeded. In general, the dispersion plume is in the direction of the predominant winds (Southwest and Northeast). Total levels of PCDD/Fs usually found in air samples, are from <2 pg/m3 for remote rural areas, from 2-15 pg/m3 in urban areas and from 15-200 pg/m3 for areas near to important sources, as can be an incinerator. The results of dispersion maps show that maximum concentrations are the order of 10-8 ng/m3, well below the values considered for areas close to an incinerator, as in this case.

Keywords: atmospheric dispersion, dioxin, furan, incinerator

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Authors: M. Baldini, H. K. Jacobsen, M. Jaccard

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In light of the international efforts to comply with the Paris agreement and emission targets for future energy systems, Denmark and Canada are among the front-runner countries dealing with climate change. The experiences in the energy sector have seen both countries coping with trade-offs between investments in renewable energy technologies and energy efficiency, thus tackling the climate issue from the supply and demand side respectively. On the demand side, the industrial sector is going through a remarkable transformation, with implementation of energy efficiency measures, change of input fuel for end-use processes and forecasted electrification as main features under the spotlight. By looking at Canada and Denmark's experiences as pathfinders on the demand and supply approach to climate change, it is possible to obtain valuable experience that may be applied to other countries aiming at the same goal. This paper presents a comparative study on industrial energy efficiency between Canada and Denmark. The study focuses on technologies and system options, policy design and implementation and modelling methodologies when implementing industrial energy savings in optimization models in comparison to simulation models. The study identifies gaps and junctures in the approach towards climate change actions and, learning from each other, lessen the differences to further foster the adoption of energy efficiency measurements in the industrial sector, aiming at reducing energy consumption and, consequently, CO₂ emissions.

Keywords: industrial energy efficiency, comparative study, CO₂ reduction, energy system modelling

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Authors: Varun Dongre, Stefan Pirker, Stefan Heinrich

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Over the last decades, the numerical modelling of fluidized bed processes has become feasible even for industrial processes. Commonly, continuous two-fluid models are applied to describe large-scale fluidization. In order to allow for coarse grids novel two-fluid models account for unresolved sub-grid heterogeneities. However, computational efforts remain high – in the order of several hours of compute-time for a few seconds of real-time – thus preventing the representation of long-term phenomena such as heating or particle conversion processes. In order to overcome this limitation, data-based recurrence computational fluid dynamics (rCFD) has been put forward in recent years. rCFD can be regarded as a data-based method that relies on the numerical predictions of a conventional short-term simulation. This data is stored in a database and then used by rCFD to efficiently time-extrapolate the flow behavior in high spatial resolution. This study will compare the numerical predictions of rCFD simulations with those of corresponding full CFD reference simulations for lab-scale and pilot-scale fluidized beds. In assessing the predictive capabilities of rCFD simulations, we focus on solid mixing and secondary gas holdup. We observed that predictions made by rCFD simulations are highly sensitive to numerical parameters such as diffusivity associated with face swaps. We achieved a computational speed-up of four orders of magnitude (10,000 time faster than classical TFM simulation) eventually allowing for real-time simulations of fluidized beds. In the next step, we apply the checkerboarding technique by introducing gas tracers subjected to convection and diffusion. We then analyze the concentration profiles by observing mixing, transport of gas tracers, insights about the convective and diffusive pattern of the gas tracers, and further towards heat and mass transfer methods. Finally, we run rCFD simulations and calibrate them with numerical and physical parameters compared with convectional Two-fluid model (full CFD) simulation. As a result, this study gives a clear indication of the applicability, predictive capabilities, and existing limitations of rCFD in the realm of fluidization modelling.

Keywords: multiphase flow, recurrence CFD, two-fluid model, industrial processes

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Authors: L. Al Ahmad, C. Latrille, D. Hainos, D. Blanc, M. Clausse

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A two-dimensional finite volume axisymmetric model is developed to predict the simultaneous heat and mass transfers during the drying of industrial sludge. The simulations were run using COMSOL-Multiphysics 3.5a. The input parameters of the numerical model were acquired from a preliminary experimental work. Results permit to establish correlations describing the evolution of the various parameters as a function of the drying temperature and the sludge water content. The selection and coupling of the equation are validated based on the drying kinetics acquired experimentally at a temperature range of 45-65 °C and absolute pressure range of 200-1000 mbar. The model, incorporating the heat and mass transfer mechanisms at different operating conditions, shows simulated values of temperature and water content. Simulated results are found concordant with the experimental values, only at the first and last drying stages where sludge shrinkage is insignificant. Simulated and experimental results show that sludge drying is favored at high temperatures and low pressure. As experimentally observed, the drying time is reduced by 68% for drying at 65 °C compared to 45 °C under 1 atm. At 65 °C, a 200-mbar absolute pressure vacuum leads to an additional reduction in drying time estimated by 61%. However, the drying rate is underestimated in the intermediate stage. This rate underestimation could be improved in the model by considering the shrinkage phenomena that occurs during sludge drying.

Keywords: industrial sludge drying, heat transfer, mass transfer, mathematical modelling

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Authors: Nariman Shahhosseini, Sadegh Chinikar

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Introduction: Crimean-Congo hemorrhagic fever virus (CCHFV) causes severe disease with fatality rates of 30%. The virus is transmitted to humans through the bite of an infected tick, direct contact with the products of infected livestock and nosocomially. The disease occurs sporadically throughout many of African, Asian, and European countries. Different species of ticks serve either as vector or reservoir for CCHFV. Materials and Methods: A molecular survey was conducted on hard ticks (Ixodidae) in Golestan province, north of Iran during 2014-2015. Samples were sent to National Reference Laboratory of Arboviruses (Pasteur Institute of Iran) and viral RNA was detected by RT-PCR. Results: Result revealed the presence of CCHFV in 5.3% of the selected ticks. The infected ticks belonged to Hy. dromedarii, Hy. anatolicum, Hy. marginatum, and Rh. sanguineus. Conclusions: These data demonstrates that Hyalomma ticks are the main vectors of CCHFV in Golestan province. Thus, preventive strategies such as using acaricides and repellents in order to avoid contact with Hyalomma ticks are proposed. Also, personal protective equipment (PPE) must be utilized at abattoirs.

Keywords: tick, CCHFV, surveillance, vector diversity

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Authors: Merouane Salhi, Toufik Zebbiche

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When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas doesn’t remain perfect. Its state equation change and it becomes for a real gas. In this case, the effects of molecular size and intermolecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermodynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for the molecular size and intermolecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

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Authors: Mudawamah Mudawamah, Muhammad Z. Fadli, Gatot Ciptadi, Aulanni’am

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Canary breeders have spread throughout Indonesian regions for the low-middle society and become an income source for them. The interesting phenomenon of the canary market is the feather colours become one of determining factor for the price. The advantages of this research were contributed to the molecular database as a base of selection and mating for the Indonesia canary breeder. The research method was experiment with the genome obtained from canary blood isolation. The genome did the PCR amplification with PMEL marker followed by sequencing. Canaries were used 24 heads of light and dark colour feathers. Research data analyses used BioEdit and Network 4.6.0.0 software. The results showed that all samples were amplification with PMEL gene with 500 bp fragment length. In base sequence of 40 was found Cytosine(C) in the light colour canaries, while the dark colour canaries was obtained Thymine (T) in same base sequence. Sequence results had 286-415 bp fragment and 10 haplotypes. The conclusions were the PMEL gene (gene of white pigment) was likely to be used PMEL gene to detect molecular genetic variation of dark and light colour feather.

Keywords: canary, haplotype, PMEL, sequence

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Authors: John Onolame Unuofin, Uchechukuw U. Nwodo, Anthony I. Okoh

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Laccase is constantly gaining status as important biocatalyst in biotechnology. The illimitable potential of its industrial applications and the corresponding aggressive need for phenomenal volumes of extracellularly secreted laccases have called for its interminable production from sources which are able to meet this demand within a relatively short period of time, preferably bacteria. In response to this call, this study was designed to source for laccase-producing bacteria from different environmental matrices. Three sampling environments were chosen such as wastewater treatment plants, University of Fort Hare vicinity and the Hogback woodland, all within the Eastern Cape, South Africa. Samples such as effluents, sediments, leaf litters, degrading wood and rock scrapings were selectively enriched with some model aromatic compounds and were further screened qualitatively and quantitatively on five phenolic substrates ABTS (2,2’-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid), Guaiacol, 1-Naphthol, Potassium Ferric Cyanide and Syringaldazine). Basis for selection was their ability to elicit a colour change on at least three of the above mentioned agar based assay substrates. The choice isolates were further identified based on 16S rRNA molecular identification techniques. 33 isolates were screened out of the 40 representative distinct colonies during the qualitative plate screens, while quantitative screens selected out 11 bacterial isolates. They were, based on molecular identification, desginated as members of the genera Pseudomonas, Stenotrophomonas and Citrobacter of the gammaproteobacteria and Bordetalla and Achromobacter of the betaproteobacteria respectively. We therefore conclude based on our outcomes that we may have isolated efficient laccase-producing bacteria, which might be of beneficial significance in catalysis and biotechnology.

Keywords: beta proteobacteria, catalysis, gammaproteobacteria, laccase

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Authors: C. Castro-Egler, A. Durán-Escalante, A. García-González

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This paper presents a method to generate a finite element model of the human auditory inner ear system. The geometric model has been realized using 2D images from a virtual model of temporal bones. A point cloud has been gotten manually from those images to construct a whole mesh with hexahedral elements. The main difference with the predecessor models is the spiral shape of the cochlea with its three scales completely defined: scala tympani, scala media and scala vestibuli; which are separate by basilar membrane and Reissner membrane. To validate this model, numerical simulations have been realised with two models: an isolated inner ear and a whole model of human auditory system. Ideal conditions of displacement are applied over the oval window in the isolated Inner Ear model. The whole model is made up of the outer auditory channel, the tympani, the ossicular chain, and the inner ear. The boundary condition for the whole model is 1Pa over the auditory channel entrance. The numerical simulations by FEM have been done using a harmonic analysis with a frequency range between 100-10.000 Hz with an interval of 100Hz. The following results have been carried out: basilar membrane displacement; the scala media pressure according to the cochlea length and the transfer function of the middle ear normalized with the pressure in the tympanic membrane. The basilar membrane displacements and the pressure in the scala media make it possible to validate the response in frequency of the basilar membrane.

Keywords: finite elements method, human auditory system model, numerical analysis, 3D modelling cochlea

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Authors: Dalal Alghawas, Jetty Lee, Kaisa Poutanen, Hani El-Nezami

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Oat β-glucan a water soluble non starch linear polysaccharide has been approved as a cholesterol lowering agent by various food safety administrations and is commonly used to reduce the risk of heart disease. The molecular weight of oat β-glucan can vary depending on the extraction and fractionation methods. It is not clear whether the molecular weight has a significant impact at reducing the acceleration of atherosclerosis. The aim of this study was to investigate three different oat β-glucan fractionations on the development of atherosclerosis in vivo. With special focus on plaque stability and the intestinal barrier function. To test this, ApoE-/- female mice were fed a high fat diet supplemented with oat bran, high molecular weight (HMW) oat β-glucan fractionate and low molecular weight (LMW) oat β-glucan fractionate for 16 weeks. Atherosclerosis risk markers were measured in the plasma, heart and aortic tree. Plaque size was measured in the aortic root and aortic tree. ICAM-1, VCAM-1, E-Selectin, P-Selectin, protein levels were assessed from the aortic tree to determine plaque stability at 16 weeks. The expression of p22phox at the aortic root was evaluated to study the NADPH oxidase complex involved in nitric oxide bioavailability and vascular elasticity. The tight junction proteins E-cadherin and beta-catenin from western blot analyses were analysed as an intestinal barrier function test. Plasma LPS, intestinal D-lactate levels and hepatic FMO gene expression were carried out to confirm whether the compromised intestinal barrier lead to endotoxemia. The oat bran and HMW oat β-glucan diet groups were more effective than the LMW β-glucan diet group at reducing the plaque size and showed marked improvements in plaque stability. The intestinal barrier was compromised for all the experimental groups however the endotoxemia levels were higher in the LMW β-glucan diet group. The oat bran and HMW oat β-glucan diet groups were more effective at attenuating the development of atherosclerosis. Reasons for this could be due to the LMW oat β-glucan diet group’s low viscosity in the gut and the inability to block the reabsorption of cholesterol. Furthermore the low viscosity may allow more bacterial endotoxin translocation through the impaired intestinal barrier. In future food technologists should carefully consider how to incorporate LMW oat β-glucan as a health promoting food.

Keywords: Atherosclerosis, beta glucan, endotoxemia, intestinal barrier function

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Authors: Mathieu Le Cam, Tejaswinee Darure, Mateusz Pawlucki

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Climate control of cabin aircraft is traditionally conditioned as a single unit by the environmental control system. Cabin temperature is controlled by the crew while passengers of the aircraft have control on the gaspers providing fresh air from the above head area. The small nozzles are difficult to reach and adjust to meet the passenger’s needs in terms of flow and direction. More dedicated control over the near environment of each passenger can be beneficial in many situations. The European project COCOON, funded under Clean Sky 2, aims at developing and demonstrating a microclimate conditioning module (MCM) integrated into a standard economy 3-seat row. The system developed will lead to improved passenger comfort with more control on their personal thermal area. This study focuses on the assessment of thermal comfort of passengers in the cabin aircraft through simulation on the TAITherm modelling platform. A first analysis investigates thermal comfort and sensation of passengers in varying cabin environmental conditions: from cold to very hot scenarios, with and without MCM installed in the seats. The modelling platform is also used to evaluate the impact of different physiologies of passengers on their thermal comfort as well as different seat locations. Under the current cabin conditions, a passenger of a 50th percentile body size is feeling uncomfortably cool due to the high velocity cabin air ventilation. The simulation shows that the in-seat MCM developed in COCOON project improves the thermal comfort of the passenger.

Keywords: cabin aircraft, in-seat HVAC, microclimate conditioning module, thermal comfort

Procedia PDF Downloads 176