Search results for: hydrogen peroxide vapor

Authors: Sara Sallam, Mohamed Taqi, Naoual Belouaggadia

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Solar thermal power plants using parabolic trough collectors (PTC) are currently a powerful technology for generating electricity. Most of these solar power plants use thermal oils as heat transfer fluid. The latter is heated in the solar field and transfers the heat absorbed in an oil-water heat exchanger for the production of steam driving the turbines of the power plant. Currently, we are seeking to develop PTCs with direct steam generation (DSG). This process consists of circulating water under pressure in the receiver tube to generate steam directly into the solar loop. This makes it possible to reduce the investment and maintenance costs of the PTCs (the oil-water exchangers are removed) and to avoid the environmental risks associated with the use of thermal oils. The pressure drops in these systems are an important parameter to ensure their proper operation. The determination of these losses is complex because of the presence of the two phases, and most often we limit ourselves to describing them by models using empirical correlations. A comparison of these models with experimental data was performed. Our calculations focused on the evolution of the pressure of the liquid-vapor mixture along the receiver tube of a PTC-DSG for pressure values and inlet flow rates ranging respectively from 3 to 10 MPa, and from 0.4 to 0.6 kg/s. The comparison of the numerical results with experience allows us to demonstrate the validity of some models according to the pressures and the flow rates of entry in the PTC-DSG receiver tube. The analysis of these two parameters’ effects on the evolution of the pressure along the receiving tub, shows that the increase of the inlet pressure and the decrease of the flow rate lead to minimal pressure losses.

Keywords: direct steam generation, parabolic trough collectors, Ppressure drop, empirical models

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Authors: Nora A. Guerrero, Adan Leon, María I. Sandoval, Romel Perez, Samuel Munoz

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The addition of solvents in cyclic steam stimulation is a technique that has shown an impact on the improved recovery of heavy oils. In this technique, it is possible to reduce the steam/oil ratio in the last stages of the process, at which time this ratio increases significantly. The mobility of improved crude oil increases due to the structural changes of its components, which at the same time reflected in the decrease in density and viscosity. In the present work, the effect of the variables such as temperature, time, and weight percentage of naphtha was evaluated, using a factorial design of experiments 23. From the results of analysis of variance (ANOVA) and Pareto diagram, it was possible to identify the effect on viscosity reduction. The experimental representation of the crude-vapor-naphtha interaction was carried out in a batch reactor on a Colombian heavy oil of 12.8° API and 3500 cP. The conditions of temperature, reaction time, and percentage of naphtha were 270-300 °C, 48-66 hours, and 3-9% by weight, respectively. The results showed a decrease in density with values in the range of 0.9542 to 0.9414 g/cm³, while the viscosity decrease was in the order of 55 to 70%. On the other hand, simulated distillation results, according to ASTM 7169, revealed significant conversions of the 315°C+ fraction. From the spectroscopic techniques of nuclear magnetic resonance NMR, infrared FTIR and UV-VIS visible ultraviolet, it was determined that the increase in the performance of the light fractions in the improved crude is due to the breakdown of alkyl chains. The methodology for cyclic steam injection with naphtha and laboratory-scale characterization can be considered as a practical tool in improved recovery processes.

Keywords: viscosity reduction, cyclic steam stimulation, factorial design, naphtha

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Authors: Jenaidullah Batur, Sebghatullah Mudaber

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Currently, there is a list of catalysts that can reduce CO₂ to valuable chemicals and fuels, among them metal oxides such as TiO₂, known as promising photocatalysts to produce hydrogen and CO unless they are at an earlier age and still need to promote activity to able for produce fabricated values. Herein, in this work, we provided a novel, facile and eco-friendly synthesis strategy to synthesize more effective TiO₂-organic composite materials to selectively reduce CO₂ to CO. In this experiment, commercial nanocrystalline TiO₂ and saccharin with Li (LiBr, LiCl) were synthesized using the facile physical grinding in the motel pestle for 10 minutes, then added 10 mL of deionized water (18.2 megaohms) on the 300mg composite catalyst before samples moving for hydrothermal heating for 24 hours at 80 C in the oven. Compared with nanosized TiO₂, the new TiO₂-Sac-Li indeed displays a high CO generation rate of 70.83 μmol/g/h, which is 7 times higher than TiO₂, which shows enhancement in CO₂ reduction and an apparent improvement in charge carrier dynamic. The CO₂ reduction process at the gas-solid interface on TiO₂-Sac-Li composite semiconductors is investigated by functional calculations and several characterization methods. The results indicate that CO₂ can be easily activated by the TiO₂-Sac-Li atoms on the surface. This work innovatively investigates CO₂ reduction in novel composite materials and helps to broaden the applications of composite materials semiconductors.

Keywords: green chemistry, green synthesis, TiO₂, photocatalyst

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Authors: Hassan Youssef Mohamed

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In this paper, we show new wave equations, and by using the equations, we concluded that the strong force and the weak force are not fundamental, but they are quantum effects for electromagnetism. This result is different from the current scientific understanding about strong and weak interactions at all. So, we introduce three evidences for our theory. First, we prove the asymptotic freedom phenomenon in the strong force by using our model. Second, we derive the nuclear shell model as an approximation of our model. Third, we prove that the leptons do not participate in the strong interactions, and we prove the short ranges of weak and strong interactions. So, our model is consistent with the current understanding of physics. Finally, we introduce the electron-positron model as the basic ingredients for protons, neutrons, and all matters, so we can study all particles interactions and nuclear interaction as many-body problems of electrons and positrons. Also, we prove the violation of parity conservation in weak interaction as evidence of our theory in the weak interaction. Also, we calculate the average of the binding energy per nucleon.

Keywords: new wave equations, the strong force, the grand unification theory, hydrogen atom, weak force, the nuclear shell model, the asymptotic freedom, electron-positron model, the violation of parity conservation, the binding energy

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Authors: Olumayede Emmanuel Gbenga, Adeniyi Azeez Adebayo

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Carbonyls are the first-generation products from tropospheric degradation reactions of volatile organic compounds (VOCs). This computational study examined the mechanism of removal of carbonyls from the atmosphere via hydroxyl radical. The kinetics of the reactions were computed from the activation energy (using enthalpy (ΔH**) and Gibbs free energy (ΔG**). The minimum energy path (MEP) analysis reveals that in all the molecules, the products have more stable energy than the reactants, which implies that the forward reaction is more thermodynamically favorable. The hydrogen abstraction of the aromatic aldehyde, especially without methyl substituents, is more kinetically favorable compared with the other aldehydes in the order of aromatic (without methyl or meta methyl) > alkene (short chain) > diene > long-chain aldehydes. The activation energy is much lower for the forward reaction than the backward, indicating that the forward reactions are more kinetically stable than their backward reaction. In terms of thermodynamic stability, the aromatic compounds are found to be less favorable in comparison to the aliphatic. The study concludes that the chemistry of the carbonyl bond of the aldehyde changed significantly from the reactants to the products.

Keywords: atmospheric carbonyls, oxidation, mechanism, kinetic, thermodynamic

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Authors: Ivan Tolj

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Water produced during electrochemical reaction in Proton Exchange Membrane (PEM) fuel cell can be used for internal humidification of reactant gases; hydrogen and air. On such a way it is possible to eliminate expensive external humidifiers and simplify fuel cell balance-of-plant (BoP). When fuel cell operates at constant temperature (usually between 60 °C and 80 °C) relatively cold and dry ambient air heats up quickly upon entering channels which cause further drop in relative humidity (below 20%). Low relative humidity of reactant gases dries up polymer membrane and decrease its proton conductivity which results in fuel cell performance drop. It is possible to maintain such temperature profile throughout fuel cell cathode channel which will result in close to 100 % RH. In order to achieve this, passive heat exchanger was designed using commercial CFD software (ANSYS Fluent). Such passive heat exchanger (with variable surface area) is suitable for small scale PEM fuel cells. In this study, passive heat exchanger for single PEM fuel cell segment (with 20 x 1 cm active area) was developed. Results show close to 100 % RH of air throughout cathode channel with increased fuel cell performance (mainly improved polarization curve) and improved durability.

Keywords: PEM fuel cell, passive heat exchange, relative humidity, thermal management

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Authors: M. Said Ahmed, M. Lebrini, J. Pellé, S. Rioual, B. Lescop, C. Roos

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The corrosion behavior of copper exposed in a marine atmosphere polluted and unpolluted by gases, mainly hydrogen sulphide (H2S), from the decomposition of Sargassum algae was studied using the mass loss method and electrochemical measurements. MEB/EDX and XRD were also used for the observation of morphology and surface analysis. To study the impact of this on copper corrosion, four sites more or less impacted by Sargassum algae strandings were selected. The samples were exposed for up to six months. The mass loss results showed that the average corrosion rate of copper was 528 µm/year for the site most affected by Sargassum algae and 9.4 µm/year for the least impacted site after three months of exposure, implying that the presence of Sargassum algae caused an important copper degradation. The morphological structures and properties of the corrosion products obtained at the impacted and non-impacted sites differed significantly. In the absence of Sargassum algae, we obtained mainly Cu2O and Cu2Cl(OH)3. Whereas in the atmosphere with Sargassum algae, CuS product is the main corrosion product obtained. Electrochemical analyses showed that the protection offered by the corrosion product layer was more important and improved with time for the non-impacted sites, whereas on the impacted sites, this protection deteriorated.

Keywords: atmospheric-corrosion, sargassum algae, copper, electrochemical techniques, SEM/EDX and XRD

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Authors: Peter J. H. Carnell, Panayiotis Theophanous

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Natural gas due to its cleaner combustion characteristics is expected to be the most widely used fuel in the move towards less polluting and renewable energy sources. Thus, the developed world is supplied by a complex network of gas pipelines and natural gas is becoming a major source of fuel. Natural gas delivered directly from the well will differ in composition from gas derived from LNG or produced by anaerobic digestion processes. Each will also have specific contaminants and properties although gas from all sources is likely to enter the distribution system and be blended to provide the desired characteristics such as Higher Heating Value and Wobbe No. The absence of a standard gas composition poses problems when the gas is used as a chemical feedstock, in specialised furnaces or on gas turbines. The chemical industry has suffered in the past as a result of variable gas composition. Transition metal catalysts used in ammonia, methanol and hydrogen plants were easily poisoned by sulphur, chlorides and mercury reducing both activity and catalyst expected lives from years to months. These plants now concentrate on purification and conditioning of the natural gas feed using fixed bed technologies, allowing them to run for several years and having transformed their operations. Similar technologies can be applied to the power industry reducing maintenance requirements and extending the operating life of gas turbines.

Keywords: gas composition, gas conditioning, gas turbines, power generation, purification

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Authors: Nirmala Deenadayalu, Kwanele B. Mazibuko, Lethiwe D. Mthembu

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Sugarcane bagasse is the residue obtained after the extraction of sugar from the sugarcane. The main aim of this work was to produce catechol from sugarcane bagasse. The optimization of catechol production was investigated using a Box-Behnken design of experiments. The sugarcane bagasse was heated in a Parr reactor at a set temperature. The reactions were carried out at different temperatures (100-250) °C, catalyst loading (1% -10% KOH (m/v)) and reaction times (60 – 240 min) at 17 bar pressure. The solid and liquid fractions were then separated by vacuum filtration. The liquid fraction was analyzed for catechol using high-pressure liquid chromatography (HPLC) and characterized for the functional groups using Fourier transform infrared spectroscopy (FTIR). The optimized condition for catechol production was 175 oC, 240 min, and 10 % KOH with a catechol yield of 79.11 ppm. Since the maximum time was 240 min and 10 % KOH, a further series of experiments were conducted at 175 oC, 260 min, and 20 % KOH and yielded 2.46 ppm catechol, which was a large reduction in catechol produced. The HPLC peak for catechol was obtained at 2.5 min for the standards and the samples. The FTIR peak at 1750 cm⁻¹ was due to the C=C vibration band of the aromatic ring in the catechol present for both the standard and the samples. The peak at 3325 cm⁻¹ was due to the hydrogen-bonded phenolic OH vibration bands for the catechol. The ANOVA analysis was also performed on the set of experimental data to obtain the factors that most affected the amount of catechol produced.

Keywords: catechol, sugarcane bagasse, lignin, hydrothermal liquefaction

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Authors: Jeremy Moloney

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A major oil and gas operator in western Canada producing approximately 50,000 BOE per day of sour fluids was experiencing increased water production along with decreased oil production over several years. The higher water volumes being produced meant an increase in the operator’s incumbent corrosion inhibitor (CI) chemical requirements but with reduced oil production revenues. Thus, a cost-effective corrosion inhibitor solution was sought to deliver enhanced corrosion mitigation of the carbon steel pipeline infrastructure but at reduced chemical injection dose rates. This paper presents the laboratory work conducted on the development of a corrosion inhibitor under the operator’s simulated sour operating conditions and then subsequent field testing of the product. The new CI not only provided extremely good levels of general and localized corrosion inhibition and outperformed the incumbent CI under the laboratory test conditions but did so at vastly lower concentrations. In turn, the novel CI product facilitated field chemical injection rates to be optimized and reduced by 40% compared with the incumbent whilst maintaining superior corrosion protection resulting in significant cost savings and associated sustainability benefits for the operator.

Keywords: carbon steel, sour gas, hydrogen sulphide, localized corrosion, pitting, corrosion inhibitor

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Authors: J. Janicki, M. Rom, C. Slusarczyk, J. Fabia, M. Siika-aho, K. Marjamaa, K. Kruus, K. Langfelder, C. Steel, M. Paloheimo, T. Puranen, S. Mäkinen, D. Wawro

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The cellulose is one of the most abundant polymers in the world, however, its application in the high-end value products such as films or fibres, it triggered by the cellulose properties. The noticeable presence of hydrogen bonding reflected with partially crystalline structure makes the cellulose insoluble in common solvents and not meltable. The existing technologies, such as viscose process, suffer from environmental and economical problems, because of the risk of harmful chemicals liberation during the spinning process. The enzymatic modification of cellulose with endoglucanase makes it directly alkali soluble in NaOH solution, giving the opportunities for film and fibers formation. As the effect of enzymatic treatment, there are observed changes in crystalline structure and accompanying changes of the affinity of cellulose to water, demonstrated by water retention value. The objective of the project ELMO - Novel carbohydrate modifying enzymes for fibre modification is is to develop new enzyme products for modification of dissolving grade pulps. The aim is to increase the reactivity of dissolving grade pulps and remove residual hemicellulose. The scientific aim of this paper is to present the effect of enzymatic treatment on the crystallinity and affinity to water of cellulose pulps modified with enzymes.

Keywords: cellulose, crystallinity, WAXS, enzyme

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Authors: Davoud Jafari, Paolo Di Marco, Alessandro Franco, Sauro Filippeschi

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This paper summarizes the results of an investigation into the heat pipe heat transfer for solar collector applications. The study aims to show the feasibility of a concentrating solar collector, which is coupled with a heat pipe. Particular emphasis is placed on the capillary and boiling limits in capillary porous structures, with different mesh numbers and wick thicknesses. A mathematical model of a cylindrical heat pipe is applied to study its behaviour when it is exposed to higher heat input at the evaporator. The steady state analytical model includes two-dimensional heat conduction in the HP’s wall, the liquid flow in the wick and vapor hydrodynamics. A sensitivity analysis was conducted by considering different design criteria and working conditions. Different wicks (mesh 50, 100, 150, 200, 250, and, 300), different porosities (0.5, 0.6, 0.7, 0.8, and 0.9) with different wick thicknesses (0.25, 0.5, 1, 1.5, and 2 mm) are analyzed with water as a working fluid. Results show that it is possible to improve heat transfer capability (HTC) of a HP by selecting the appropriate wick thickness, the effective pore radius, and lengths for a given HP configuration, and there exist optimal design criteria (optimal thick, evaporator adiabatic and condenser sections). It is shown that the boiling and wicking limits are connected and occurs in dependence on each other. As different parts of the HP external surface collect different fractions of the total incoming insolation, the analysis of non-uniform heat flux distribution indicates that peak heat flux is not affecting parameter. The parametric investigations are aimed to determine working limits and thermal performance of HP for medium temperature SC application.

Keywords: screened heat pipes, analytical model, boiling and capillary limits, concentrating collector

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Authors: Nuray Yilmaz Baran, Mehmet Saçak

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Schiff base polymers are one class of conjugated polymers, also called as poly(azomethines). They have drawn the attention of researchers in recent years due to their some properties such as, optoelectronic, semiconductive, and photovoltaic, antimicrobial activities and high thermal stability. In this study, Poly(2-[[4-(dimethylamino)benzylidene]amino] phenol) P(2-DBAP), which is a Schiff base polymer, was synthesized by an oxidative polycondensation reaction of -[[4-(dimethylamino)benzylidene]amino]phenol (2-DBAP) with oxidants NaOCl, H₂O₂ and O₂ in various organic medium. At the end of the polymerizations carried out at various temperatures and time, maximum conversion of the monomer to the polymer could be obtained as around 93.7 %. The structures of the monomer and polymer were characterized by UV-Vis, FTIR and ¹HNMR techniques. Thermal analysis of the polymer was identified by TG-DTG and DTA techniques, and the thermal degradation behavior was supported by Thermo-IR spectra recorded in the temperature range of 25-800 °C. The number average molecular weight (Mn), weight average molecular weight (Mw) and polydispersity index (PDI) of the polymer were found to be 26337, 9860 g/mol 2.67, respectively. The change of electrical conductivity value of the P(2-DBAP) doped with iodine vapor at different temperatures and time was investigated its maximum was measured by increasing 10¹⁰ fold as 2 x10⁻⁴ Scm⁻¹ after doping for 48 h at 60 °C. Antibacterial and antifungal activities of P(2-DBAP) Schiff base and its polymer were also investigated against Sarcina lutea, Enterobacter aerogenes, Escherichia coli, Enterococcus Faecalis, Klebsiella pneumoniae, Bacillus subtilis, and Candida albicans, Saccharomyces cerevisiae, respectively.

Keywords: conductive properties, polyazomethines, polycondensation reaction, Schiff base polymers, thermal stability

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Authors: Mulatu Kassie Birhanu

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Electrochemical reduction of CO₂ is an emerging and current issue for its conversion in to valuable product upon minimization of its atmospheric level for contribution of maintaining within the range of permissible limit. Among plenty of electro-catalysts gold and copper are efficient and effective catalysts, which are synthesized and applicable for this research work. The two metal catalysts were prepared in inert environment with different compositions through co-reduction process from their corresponding precursors and then by adding multi-walled carbon nano-tube as a supporter and enhanced the conductivity. The catalytic performance of CO₂ reduction for each composition was performed and resulted an outstanding catalytic activity with generation of high current density (70 mA/cm² at 0.91V vs. RHE) and relatively small onset potential. The catalytic performance, compositions, morphologies, structure and geometric arrangements were evaluated by electrochemical analysis (LSV, impedance, chronoamperometry & tafel plot), EDS, SEM and XAS respectively. The composite metals showed better selectivity of products and faradaic efficiencies due to the synergetic effects of the combined nano-particles in addition to the impact of grain size in reduction of CO₂. Carbon monoxide, hydrogen, formate and ethanol are the reduction products, which are detected and quantifiable by chromatographic techniques considering their physical state of each product.

Keywords: carbondioxide, faradaic efficiency, electrocatalyst, current density

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Authors: W. V. W. H. Wickramaarachchi, S. Walpalage, S. M. Egodage

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Thermoplastic elastomer (TPE) is a multifunctional polymeric material which possesses a combination of excellent properties of parent materials. Basically, TPE has a rubber phase and a thermoplastic phase which gives processability as thermoplastics. When the rubber phase is partially or fully crosslinked in the thermoplastic matrix, TPE is called as thermoplastic elastomer vulcanizate (TPV). If the rubber phase is non-crosslinked, it is called as thermoplastic elastomer olefin (TPO). Nowadays TPEs are introduced into the commercial market with different products. However, the application of TPE as a roofing material is limited. Out of the commercially available roofing products from different materials, only single ply roofing membranes and plastic roofing sheets are produced from rubbers and plastics. Natural rubber (NR) and high density polyethylene (HDPE) are used in various industrial applications individually with some drawbacks. Therefore, this study was focused to develop both TPO and TPV blends from NR and HDPE at different compositions and then to identify the best blend composition to use as a roofing material. A series of blends by varying NR loading from 10 wt% to 50 wt%, at 10 wt% intervals, were prepared using a twin screw extruder. Dicumyl peroxide was used as a crosslinker for TPV. The standard properties for a roofing material like tensile properties tear strength, hardness, impact strength, water absorption, swell/gel analysis and thermal characteristics of the blends were investigated. Change of tensile strength after exposing to UV radiation was also studied. Tensile strength, hardness, tear strength, melting temperature and gel content of TPVs show higher values compared to TPOs at every loading studied, while water absorption and swelling index show lower values, suggesting TPVs are more suitable than TPOs for roofing applications. Most of the optimum properties were shown at 10/90 (NR/HDPE) composition. However, high impact strength and gel content were shown at 20/80 (NR/HDPE) composition. Impact strength, as being an energy absorbing property, is the most important for a roofing material in order to resist impact loads. Therefore, 20/80 (NR/HDPE) is identified as the best blend composition. UV resistance and other properties required for a roofing material could be achieved by incorporating suitable additives to TPVs.

Keywords: thermoplastic elastomer, natural rubber, high density polyethylene, roofing material

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Authors: N. Boukabcha, Y. Megrouss, N. Benhalima, S. Yahiaoui, A. Chouaih, F. Hamzaoui

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We present the electron density analysis of organic compound 4-methyl-N-[(5- nitrothiophen-2-ylmethylidene)] aniline with chemical formula C12H10N2O2S. Indeed, determining the electrostatic properties of nonlinear optical organic compounds requires knowledge of the distribution of the electron density with high precision. On the other hand, a structural analysis is performed. Two methods are used to obtain the structure, X-ray diffraction and theoretical calculation with density functional theory (DFT). The electron density study is performed using the Mopro program1503 based on the multipolar model of Hansen and Coppens. Electron density analysis allows determination of the value and orientation of the dipole moment. The net atomic charges, electrostatic potential and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. Crystallographic data: monoclinic system - space group P21 / n. Celle parameters: a = 4.7606 (4) Å, b = 22.415 (2) Å, c = 10.7008 (15) Å, β = 92.566 (13) 0, V = 1140.7 (2) Å3, Z = 4, R = 0.0034 for 2693 observed reflections.

Keywords: electron density, dipole moment, electrostatic potential, DFT, Mopro

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Authors: Ankur Chaudhuri, Sibani Sen Chakraborty

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In human, glutaminyl cyclase activity is highly abundant in neuronal and secretory tissues and is preferentially restricted to hypothalamus and pituitary. The N-terminal modification of β-amyloids (Aβs) peptides by the generation of a pyro-glutamyl (pGlu) modified Aβs (pE-Aβs) is an important process in the initiation of the formation of neurotoxic plaques in Alzheimer’s disease (AD). This process is catalyzed by glutaminyl cyclase (QC). The expression of QC is characteristically up-regulated in the early stage of AD, and the hallmark of the inhibition of QC is the prevention of the formation of pE-Aβs and plaques. A computer-aided drug design (CADD) process was employed to give an idea for the designing of potentially active compounds to understand the inhibitory potency against human glutaminyl cyclase (QC). This work elaborates the ligand-based and structure-based pharmacophore exploration of glutaminyl cyclase (QC) by using the known inhibitors. Three dimensional (3D) quantitative structure-activity relationship (QSAR) methods were applied to 154 compounds with known IC50 values. All the inhibitors were divided into two sets, training-set, and test-sets. Generally, training-set was used to build the quantitative pharmacophore model based on the principle of structural diversity, whereas the test-set was employed to evaluate the predictive ability of the pharmacophore hypotheses. A chemical feature-based pharmacophore model was generated from the known 92 training-set compounds by HypoGen module implemented in Discovery Studio 2017 R2 software package. The best hypothesis was selected (Hypo1) based upon the highest correlation coefficient (0.8906), lowest total cost (463.72), and the lowest root mean square deviation (2.24Å) values. The highest correlation coefficient value indicates greater predictive activity of the hypothesis, whereas the lower root mean square deviation signifies a small deviation of experimental activity from the predicted one. The best pharmacophore model (Hypo1) of the candidate inhibitors predicted comprised four features: two hydrogen bond acceptor, one hydrogen bond donor, and one hydrophobic feature. The Hypo1 was validated by several parameters such as test set activity prediction, cost analysis, Fischer's randomization test, leave-one-out method, and heat map of ligand profiler. The predicted features were then used for virtual screening of potential compounds from NCI, ASINEX, Maybridge and Chembridge databases. More than seven million compounds were used for this purpose. The hit compounds were filtered by drug-likeness and pharmacokinetics properties. The selective hits were docked to the high-resolution three-dimensional structure of the target protein glutaminyl cyclase (PDB ID: 2AFU/2AFW) to filter these hits further. To validate the molecular docking results, the most active compound from the dataset was selected as a reference molecule. From the density functional theory (DFT) study, ten molecules were selected based on their highest HOMO (highest occupied molecular orbitals) energy and the lowest bandgap values. Molecular dynamics simulations with explicit solvation systems of the final ten hit compounds revealed that a large number of non-covalent interactions were formed with the binding site of the human glutaminyl cyclase. It was suggested that the hit compounds reported in this study could help in future designing of potent inhibitors as leads against human glutaminyl cyclase.

Keywords: glutaminyl cyclase, hit lead, pharmacophore model, simulation

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Authors: Daniele Lerede, Gianvito Colucci, Matteo Nicoli, Laura Savoldi

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The European Green Deal is the first internationally agreed set of measures to contrast climate change and environmental degradation. Besides the main target of reducing emissions by at least 55% by 2030, it sets the target of accompanying European countries through an energy transition to make the European Union into a modern, resource-efficient, and competitive net-zero emissions economy by 2050, decoupling growth from the use of resources and ensuring a fair adaptation of all social categories to the transformation process. While the general purpose to allow the realization of the purposes of the Green Deal already dates back to 2019, strategies and policies keep being developed coping with recent circumstances and achievements. However, general long-term measures like the Circular Economy Action Plan, the proposals to shift from fossil natural gas to renewable and low-carbon gases, in particular biomethane and hydrogen, and to end the sale of gasoline and diesel cars by 2035, will all have significant effects on energy supply and demand evolution across the next decades. The interactions between energy supply and demand over long-term time frames are usually assessed via energy system models to derive useful insights for policymaking and to address technological choices and research and development. TEMOA-Europe is a newly developed energy system optimization model instance based on the minimization of the total cost of the system under analysis, adopting a technologically integrated, detailed, and explicit formulation and considering the evolution of the system in partial equilibrium in competitive markets with perfect foresight. TEMOA-Europe is developed on the TEMOA platform, an open-source modeling framework totally implemented in Python, therefore ensuring third-party verification even on large and complex models. TEMOA-Europe is based on a single-region representation of the European Union and EFTA countries on a time scale between 2005 and 2100, relying on a set of assumptions for socio-economic developments based on projections by the International Energy Outlook and a large technological dataset including 7 sectors: the upstream and power sectors for the production of all energy commodities and the end-use sectors, including industry, transport, residential, commercial and agriculture. TEMOA-Europe also includes an updated hydrogen module considering its production, storage, transportation, and utilization. Besides, it can rely on a wide set of innovative technologies, ranging from nuclear fusion and electricity plants equipped with CCS in the power sector to electrolysis-based steel production processes and steel in the industrial sector – with a techno-economic characterization based on public literature – to produce insightful energy scenarios and especially to cope with the very long analyzed time scale. The aim of this work is to examine in detail the scheme of measures and policies for the realization of the purposes of the Green Deal and to transform them into a set of constraints and new socio-economic development pathways. Based on them, TEMOA-Europe will be used to produce and comparatively analyze scenarios to assess the consequences of Green Deal-related measures on the future evolution of the energy mix over the whole energy system in an economic optimization environment.

Keywords: European Green Deal, energy system optimization modeling, scenario analysis, TEMOA-Europe

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Authors: Narek Margaryan, Zhozef Panosyan

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Due to their unique properties, carbon nanofilms have become the object of general attention and intensive research. In this case it plays a very important role to study surface properties of these films. It is also important to study processes of forming of this films, which is accompanied by a process of self-organization at the nano and micro levels. For more detailed investigation, we examined diamond-like carbon (DLC) layers deposited by chemical vapor deposition (CVD) method on Ge substrate and hydro-generated grapheme layers obtained on surface of colloidal solution using grouping method. In this report surface transformation of these CVD nanolayers is studied by atomic force microscopy (AFM) upon deposition time. Also, it can be successfully used to study surface properties of self-assembled grapheme layers. In turn, it is possible to sketch out their boundary line, which enables one to draw an idea of peculiarities of formation of these layers. Images obtained by AFM are investigated as a mathematical set of numbers and fractal and roughness analysis were done. Fractal dimension, Regne’s fractal coefficient, histogram, Fast Fourier transformation, etc. were obtained. The dependence of fractal parameters on the deposition duration for CVD films and on temperature of solution tribolayers was revealed. As an important surface parameter for our carbon films, surface energy was calculated as function of Regne’s fractal coefficient. Surface potential was also measured with Kelvin probe method using semi-contacting AFM. The dependence of surface potential on the deposition duration for CVD films and on temperature of solution for hydro-generated graphene was found as well. Results obtained by fractal analysis method was related with purly esperimental results for number of samples.

Keywords: nanostructured films, self-assembled grapheme, diamond-like carbon, surface potential, Kelvin probe method, fractal analysis

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Authors: Qasim Kriri, Harsh B. Desai

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Water supply and sanitation in Saudi Arabia is portrayed by difficulties and accomplishments. One of the fundamental difficulties is water shortage. With a specific end goal to beat water shortage, significant ventures have been attempted in sea water desalination, water circulation, sewerage, and wastewater treatment. The motivation behind Statistical Process Control (SPC) is to decide whether the execution of a procedure is keeping up an acceptable quality level [AQL]. SPC is an analytical decision-making method. A fundamental apparatus in the SPC is the Control Charts, which follow the inconstancy in the estimations of the item quality attributes. By utilizing the suitable outline, administration can decide whether changes should be made with a specific end goal to keep the procedure in charge. The two most important quality factors in the distilled water which were taken into consideration were pH (Potential of Hydrogen) and TDS (Total Dissolved Solids). There were three stages at which the quality checks were done. The stages were as follows: (1) Water at the source, (2) water after chemical treatment & (3) water which is sent for packing. The upper specification limit, central limit and lower specification limit are taken as per Saudi water standards. The procedure capacity to accomplish the particulars set for the quality attributes of Berain water Factory chose to be focused by the proposed SPC system.

Keywords: acceptable quality level, statistical quality control, control charts, process charts

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Authors: Gaurav D. Sonawane, Vikas G. Sargade

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The present investigation is a study of the effect of advanced Physical Vapor Deposition (PVD) coatings on cutting temperature residual stresses and surface roughness during Duplex Stainless Steel (DSS) 2205 turning. Austenite stabilizers like nickel, manganese, and molybdenum reduced the cost of DSS. Surface Integrity (SI) plays an important role in determining corrosion resistance and fatigue life. Resistance to various types of corrosion makes DSS suitable for applications with critical environments like Heat exchangers, Desalination plants, Seawater pipes and Marine components. However, lower thermal conductivity, poor chip control and non-uniform tool wear make DSS very difficult to machine. Cemented carbide tools (M grade) were used to turn DSS in a dry environment. AlTiN and AlTiCrN coatings were deposited using advanced PVD High Pulse Impulse Magnetron Sputtering (HiPIMS) technique. Experiments were conducted with cutting speed of 100 m/min, 140 m/min and 180 m/min. A constant feed and depth of cut of 0.18 mm/rev and 0.8 mm were used, respectively. AlTiCrN coated tools followed by AlTiN coated tools outperformed uncoated tools due to properties like lower thermal conductivity, higher adhesion strength and hardness. Residual stresses were found to be compressive for all the tools used for dry turning, increasing the fatigue life of the machined component. Higher cutting temperatures were observed for coated tools due to its lower thermal conductivity, which results in very less tool wear than uncoated tools. Surface roughness with uncoated tools was found to be three times higher than coated tools due to lower coefficient of friction of coating used.

Keywords: cutting temperature, DSS2205, dry turning, HiPIMS, surface integrity

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Authors: S. Taghavi Kalajahi, A. Koerdt, T. Lund Skovhus

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Cathodic protection (CP) is an electrochemical method to control and manage corrosion in different industries and environments. CP which is widely used, especially in buried and sub-merged environments, which both environments are susceptible to microbiologically influenced corrosion (MIC). Most of the standards recommend performing CP using -800 mV, however, if MIC threats are high or sulfate reducing bacteria (SRB) is present, the recommendation is to use more negative potentials for adequate protection of the metal. Due to the lack of knowledge and research on the effectiveness of CP on MIC, to the author’s best knowledge, there is no information about what MIC threat is and how much more negative potentials should be used enabling adequate protection and not overprotection (due to hydrogen embrittlement risk). Recently, the development and cheaper price of molecular microbial methods (MMMs) open the door for more effective investigations on the corrosion in the presence of microorganisms, along with other electrochemical methods and surface analysis. In this work, using MMMs, the gene expression of SRB biofilm under different potentials of CP will be investigated. The specific genes, such as pH buffering, metal oxidizing, etc., will be compared at different potentials, enabling to determine the precise potential that protect the metal effectively from SRB. This work is the initial step to be able to standardize the recommended potential under MIC condition, resulting better protection for the infrastructures.

Keywords: cathodic protection, microbiologically influenced corrosion, molecular microbial methods, sulfate reducing bacteria

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Authors: Yuncang Li, Cuie Wen

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Biodegradable metallic materials such as magnesium (Mg)-based alloys have attracted extensive interest for use as bone implant materials. However, the high biodegradation rate of existing Mg alloys in the physiological environment of human body leads to losing mechanical integrity before adequate bone healing and producing a large volume of hydrogen gas. Therefore, slowing down the biodegradation rate of Mg alloys is a critical task in developing new biodegradable Mg alloy implant materials. One of the most effective approaches to achieve this is to strategically design new Mg alloys with low biodegradation rate, excellent biocompatibility, and enhanced mechanical properties. Our research selected biocompatible and biofunctional alloying elements such as zirconium (Zr), strontium (Sr), and rare earth elements (REEs) to alloy Mg and has developed a new series of Mg-Zr-Sr-REEs alloys for biodegradable implant applications. Research results indicated that Sr and Zr additions could refine the grain size, decrease the biodegradation rate, and enhance the biological behaviors of the Mg alloys. The REE addition, such as holmium (Ho) and dysprosium (Dy) to Mg-Zr-Sr alloys resulted in enhanced mechanical strength and decreased biodegradation rate. In addition, Ho and Dy additions (≤ 5 wt.%) to Mg-Zr-Sr alloys led to enhancement of cell adhesion and proliferation of osteoblast cells on the Mg-Zr-Sr-Ho/Dy alloys.

Keywords: biocompatibility, magnesium, mechanical and biodegrade properties, rare earth elements

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Authors: Nuri Caglayan, H. Kursat Celik

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There are many factors that influence the health and productivity of the animals in livestock production fields, including temperature, humidity, carbon dioxide (CO2), ammonia (NH3), hydrogen sulfide (H2S), physical activity and particulate matter. High NH3 concentrations reduce feed consumption and cause daily weight gain. At high concentrations, H2S causes respiratory problems and CO2 displace oxygen, which can cause suffocation or asphyxiation. Good air quality in livestock facilities can have an impact on the health and well-being of animals and humans. Air quality assessment basically depends on strictly given limits without taking into account specific local conditions between harmful gases and other meteorological factors. The stated limitations may be eliminated. using controlling systems based on neural networks and fuzzy logic. This paper describes a fuzzy logic based ventilation algorithm, which can calculate different fan speeds under pre-defined boundary conditions, for removing harmful gases from the production environment. In the paper, a fuzzy logic model has been developed based on a Mamedani’s fuzzy method. The model has been built on MATLAB software. As the result, optimum fan speeds under pre-defined boundary conditions have been presented.

Keywords: air quality, fuzzy logic model, livestock housing, fan speed

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Authors: Abbasali Abouei Mehrizi, Hao Wang

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The thin film region is so important in heat transfer process due to its low thermal resistance. On the other hand, the dynamic contact angle is crucial boundary condition in numerical simulations. While different modeling contains different assumption of the microscopic contact angle, none of them has experimental evidence for their assumption, and the contact line movement mechanism still remains vague. The experimental investigation in complete wetting is more popular than partial wetting, especially in nanoscale resolution when there is sharp variation in thin film profile in partial wetting. In the present study, an experimental investigation of water film morphology near the triple phase contact line during the condensation is performed. The state-of-the-art tapping-mode atomic force microscopy (TM-AFM) was used to get the high-resolution film profile goes down to 2 nm from the contact line. The droplet was put in saturated chamber. The pristine silicon wafer was used as a smooth substrate. The substrate was heated by PI film heater. So the chamber would be over saturated by droplet evaporation. By turning off the heater, water vapor gradually started condensing on the droplet and the droplet advanced. The advancing speed was less than 20 nm/s. The dominant results indicate that in contrast to nonvolatile liquid, the film profile goes down straightly to the surface till 2 nm from the substrate. However, small bending has been observed below 20 nm, occasionally. So, it can be claimed that for the low condensation rate the microscopic contact angle equals to the optically detectable macroscopic contact angle. This result can be used to simplify the heat transfer modeling in partial wetting. The experimental result of the equality of microscopic and macroscopic contact angle can be used as a solid evidence for using this boundary condition in numerical simulation.

Keywords: advancing, condensation, microscopic contact angle, partial wetting

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Authors: Valeriy M. Kondratev, Ekaterina A. Vyacheslavova, Talgat Shugabaev, Alexander S. Gudovskikh, Alexey D. Bolshakov

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Modern sensorics imposes strict requirements on the biosensors characteristics, especially technological feasibility, and selectivity. There is a growing interest in the analysis of human health biological markers, which indirectly testifying the pathological processes in the body. Such markers are acids and alkalis produced by the human, in particular - ammonia and hydrochloric acid, which are found in human sweat, blood, and urine, as well as in gastric juice. Biosensors based on modern nanomaterials, especially low dimensional, can be used for this markers detection. Most classical adsorption sensors based on metal and silicon oxides are considered non-selective, because they identically change their electrical resistance (or impedance) under the action of adsorption of different target analytes. This work demonstrates a feasible frequency-resistive method of electrical impedance spectroscopy data analysis. The approach allows to obtain of selectivity in adsorption sensors of a resistive type. The method potential is demonstrated with analyzis of impedance spectra of silicon nanowires in the presence of NH3 and HCl vapors with concentrations of about 125 mmol/L (2 ppm) and water vapor. We demonstrate the possibility of unambiguous distinction of the sensory signal from NH3 and HCl adsorption. Moreover, the method is found applicable for analysis of the composition of ammonia and hydrochloric acid vapors mixture without water cross-sensitivity. Presented silicon sensor can be used to find diseases of the gastrointestinal tract by the qualitative and quantitative detection of ammonia and hydrochloric acid content in biological samples. The method of data analysis can be directly translated to other nanomaterials to analyze their applicability in the field of biosensory.

Keywords: electrical impedance spectroscopy, spectroscopy data analysis, selective adsorption sensor, nanotechnology

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Authors: Mohammad Karimi, Magnus Heurlin, Lars Samuelson, Magnus Borgstrom, Hakan Pettersson

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Nanowire semiconductors are promising candidates for optoelectronic applications such as solar cells, photodetectors and lasers due to their quasi-1D geometry and large surface to volume ratio. The functional wavelength range of NW-based detectors is typically limited to the visible/near-infrared region. In this work, we present electrical and optical properties of IR photodetectors based on large square millimeter ensembles (>1million) of vertically processed semiconductor heterostructure nanowires (NWs) grown on InP substrates which operate in longer wavelengths. InP NWs comprising single or multiple (20) InAs/InAsP QDics axially embedded in an n-i-n geometry, have been grown on InP substrates using metal organic vapor phase epitaxy (MOVPE). The NWs are contacted in vertical direction by atomic layer deposition (ALD) deposition of 50 nm SiO2 as an insulating layer followed by sputtering of indium tin oxide (ITO) and evaporation of Ti and Au as top contact layer. In order to extend the sensitivity range to the mid-wavelength and long-wavelength regions, the intersubband transition within conduction band of InAsP QDisc is suggested. We present first experimental indications of intersubband photocurrent in NW geometry and discuss important design parameters for realization of intersubband detectors. Key advantages with the proposed design include large degree of freedom in choice of materials compositions, possible enhanced optical resonance effects due to periodically ordered NW arrays and the compatibility with silicon substrates. We believe that the proposed detector design offers the route towards monolithic integration of compact and sensitive III-V NW long wavelength detectors with Si technology.

Keywords: intersubband photodetector, infrared, nanowire, quantum disc

Procedia PDF Downloads 356

Authors: K. P. Shinde, M. V. Tien, H. Lin, H.-R. Park, S.-C.Yu, K. C. Chung, D.-H. Kim

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Magnetic refrigeration provides an attractive alternative cooling technology due to its potential advantages such as high cooling efficiency, environmental friendliness, low noise, and compactness over the conventional cooling techniques based on gas compression. Magnetocaloric effect (MCE) occurs by changes in entropy (ΔS) and temperature (ΔT) under external magnetic fields. We have been focused on identifying materials with large MCE in two temperature regimes, not only room temperature but also at cryogenic temperature for specific technological applications, such as space science and liquefaction of hydrogen in fuel industry. To date, the commonly used materials for cryogenic refrigeration are based on hydrated salts. In the present work, we report giant MCE in rare earth Ho2O3 nanopowder at cryogenic temperature. HoN nanoparticles with average size of 30 nm were prepared by using plasma arc discharge method with gas composition of N2/H2 (80%/20%). The prepared HoN was sintered in air atmosphere at 1200 oC for 24 hrs to convert it into oxide. Structural and morphological properties were studied by XRD and SEM. XRD confirms the pure phase and cubic crystal structure of Ho2O3 without any impurity within error range. It has been discovered that Holmium oxide exhibits giant MCE at low temperature without magnetic hysteresis loss with the second-order antiferromagnetic phase transition with Néels temperature around 2 K. The maximum entropy change was found to be 25.2 J/kgK at an applied field of 6 T.

Keywords: magnetocaloric effect, Ho₂O₃, magnetic entropy change, nanopowder

Procedia PDF Downloads 133

Authors: Abdul Basit, Shahid Latif, Shah Mehmood

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Lawn fabric was usually prepared from originally of linen but at present chiefly cotton. Lawn fabric is worn in summer. Cotton Lawn is a lightweight pure cloth which is heavier than voile. It is so fine that it is somewhat transparent. It is soft and superb to wear thus it is perfect for summer clothes or for regular wear in hotter climates. Tencel (Lyocell) fiber is considered as the fiber of the future as Tencel fibers are absorbent, soft, and extremely strong when wet or dry, and resistant to wrinkles. Fibers are more absorbent than cotton, softer than silk and cooler than linen. High water absorption and water vapor absorption give more heat capacity and heat balancing effect for thermo-regulation. This thermo-regulation is analogous with the action of phase-change-materials. The thermal wear properties result in cool and dry touch that gives cooling effect in sportswear, and the warmth properties (when used as an insulation layer). These cooling and warming effects are adaptive to the environment giving comfort in a broad range of climatic conditions. In this work, single yarns of Ne 80s were made. Yarns were made from conventional ring spinning. Different yarns of 100% cotton, 100% micro-Tencel and Cotton:micro-Tencel blends (67:33, 50:50:33:67) were made. The mechanical and comfort properties of the woven fabrics were compared. The mechanical properties include the tensile and tear strength, bending length, pilling and abrasion resistance whereas comfort properties include the air permeability, moisture management and thermal resistance. It is found that as the content of the micro-Tencel is increased, the mechanical and comfort properties of the woven fabric are also increased.

Keywords: combed cotton, comfort properties , mechanical properties, micro-Tencel

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Authors: T. Sakamoto, S. Kainuma

Abstract:

Firstly, in order to examine the influence of the remaining amount of the rust on the coating film durability, the accelerated deterioration tests were carried out. In order to prepare test specimens, uncoated steel plates were corroded by the Salt Spray Test (SST) prior to the accelerated deterioration tests, and then the prepared test specimens were coated by epoxy resin and phthalic acid resin each of which has different gas-barrier performance. As the result, it was confirmed that the under-film corrosion occurred in the area and the adjacency to great quantities of salt exists in the rust, and did not occurred in the specimen which was applied the epoxy resin paint after the surface preparation by the power tool. Secondly, in order to clarify the influence of the corrosive factors on the coating film durability, outdoor exposure tests were conducted for one year on actual steel bridge located at a coastal area. The tests specimens consist of coated corroded plates and the uncoated steel plates, and they were installed on the different structural members of the bridge for one year. From the test results, the uncoated steel plates which were installed on the underside of the member are easily corrosive and had highly correlation with the amount of salt in the rust. On the other hand, the most corrosive under-film steel was the vertical surface of the web plate. Thus, it was confirmed that under-film corrosion rate was not match with corrosion rate of the uncoated steel. Consequently, it is estimated that the main factors of under-film corrosion are gas-barrier property of coating film and corrosive factors such as water vapor and temperature. The salt which significantly corrodes the uncoated steel plate is not directly related to the under-film corrosion.

Keywords: accelerated deterioration test, coating durability, environmental factor, under-film corrosion

Procedia PDF Downloads 351