Search results for: natural bond orbital

Authors: Mahboobeh Mohadeszadeh, Behzad Padidaran Moghaddam

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In order to measuring dinuclear molybdenum complexes formation constant First,the reactants and the products were optimized separately and then, their frequencies were measured. In next level , with using Hartree-fock (HF) and density functional theory (DFT) methods ,Theoretical studies on the geometrical parameters, electronic properties and vibrational frequencies of dinuclear molybdenum complexes [C40H44Mo2N2O20] were investigated . These calculations were performed with the B3LYP, BPV86, B3PW91 and HF theoretical method using the LANL2DZ (for Mo’s) + 6-311G (for others) basis sets. To estimate the error rate between theoretical data and experimental data, RSquare , SError and RMS values that according with the theoretical and experimental parameters found out DFT methods has more integration with experimental data compare to HF methods. In addition, through electron specification of compounds, the percentage of atomic orbital’s attendance in making molecular orbital’s, atoms electrical charge, the sustainable energy resulting and also HOMO and LUMO orbital’s energy achieved.

Keywords: geometrical parameters, hydrogen bonding, electronic properties, vibrational frequencies

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Authors: Firas Al-Mahmoud, Jean-Michel Mechling, Mohamed Shaban

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The long-term durability of fibre reinforced polymer (FRP) composites is often stated as being the main reason for the use of these materials. Indeed, structures externally or Near Surface Mounted (NSM) reinforced with Carbon Fibre Reinforcement Polymer CFRP are often in contact with temperature cycles and salt water immersion and other environmental conditions that reduce the expected durability of the system. Bond degradation is a frequent cause of premature failure of structural elements and environmental conditions are known to relate to such failures. The purpose of this study is to investigate the effect of environmental exposure on the bond for different CFRP strengthening systems. Bending tests were conducted to evaluate the bond with and without environmental exposure. The specimens were strengthened with CFRP sheets, CFRP plates and NSM CFRP rods embedded in two filling materials: epoxy resin and mortar. Then, they were exposed to up to 300 freeze–thaw cycles. One freeze–thaw cycle consisted of four stages according to ASTM or immersed in 3.5% salted tap water. A total of thirty-six specimens were prepared for this purpose. Results showed a decrease in ultimate bond strength for specimens strengthened by CFRP sheets that were immersed in salt water for 120 days, while a reduction was shown for CFRP sheet and plate bonded specimens that were subjected to 300 freeze–thaw cycles. Exposing NSM CFRP rod strengthened specimens, embedded in resin or mortar, to freeze–thaw cycles or to immersion in salt water does not affect the bond strength.

Keywords: durability, strengthening, FRP, bond, freeze–thaw

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Authors: Deog-Gyu Seo, Jin-Soo Ahn

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Objectives: Recently, the development of adhesive primers on stable bonding between zirconia and resin cement has been on the increase. The bond strength of zirconia-resin cement can be effectively increased with the treatment of primer composed of the adhesive monomer that can chemically bond with the oxide layer, which forms on the surface of zirconia. 10-methacryloyloxydecyl dihydrogen phosphate (10-MDP) that contains phosphate ester and acidic monomer 4-methacryloxyethyl trimellitic anhydride(4-META) have been suggested as monomers that can form chemical bond with the surface oxide layer of zirconia. Also, these suggested monomers have proved to be effective zirconia surface treatment for bonding to resin cement. The purpose of this study is to evaluate the effects of primer treatment on the bond strength of Zirconia-resin cement by using three different kinds of primers on the market. Methods: Zirconia blocks were prepared into 60 disk-shaped specimens by using a diamond saw. Specimens were divided into four different groups: first three groups were treated with zirconiaLiner(Sun Medical Co., Ltd., Furutaka-cho, Moriyama, Shiga, Japan), Alloy primer (Kuraray Noritake Dental Inc., Sakaju, Kurashiki, Okayama, Japan), and Universal primer (Tokuyama dental Corp., Taitou, Taitou-ku, Tokyo, Japan) respectively. The last group was the control with no surface treatment. Dual cured resin cement (Biscem, Bisco Inc., Schaumburg, IL, USA) was luted to each group of specimens. And then, shear bond strengths were measured by universal tesing machine. The significance of the result was statistically analyzed by one-way ANOVA and Tukey test. The failure sites in each group were inspected under a magnifier. Results: Mean shear bond strength were 0.60, 1.39, 1.03, 1.38 MPa for control, Zirconia Liner (ZL), Alloy primer (AP), Universal primer (UP), respectively. Groups with application of each of the three primers showed significantly higher shear bond strength compared to the control group (p < 0.05). Among the three groups with the treatment, ZL and UP showed significantly higher shear bond strength than AP (p < 0.05), and there were no significant differences in mean shear bond strength between ZL and UP (p < 0.05). While the most specimens of control groups showed adhesive failure (80%), the most specimens of three primer-treated groups showed cohesive or mixed failure (80%).

Keywords: primer, resin cement, shear bond strength, zirconia

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Authors: Jeong-Min Lee, Hyunwoo Song, Yonseok Kim, Junghan Yun, Jungin Byun, Jae-Mean Koo, Chang-Sung Seok

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The Thermal Barrier Coating (TBC) prevents heat directly transferring from the high-temperature flame to the substrate. Top coat and bond coat compose the TBC and top coat consists of a ceramic and bond coat increases adhesion between the top coat and the substrate. The TBC technology drops the substrate surface temperature by about 150~200°C. In addition, the TBC system has a cooling system to lower the blade temperature by the air flow inside the blade. Then, as a result, the thermal gradient occurs inside the blade by cooling. Also, the internal stress occurs due to the difference in thermal expansion. In this paper, the finite element analyses (FEA) were performed and stress changes were derived according to the thermal gradient of the TBC system. The stress was increased due to the cooling, but difference of the stress between the top coat and bond coat was decreased. So, delamination in the interface between top coat and bond coat.

Keywords: gas turbine blade, Thermal Barrier Coating (TBC), thermal gradient, Finite Element Analysis (FEA)

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Authors: Ashirgul Kozhagulova, Ainash Shabdirova, Galym Tokazhanov, Minh Nguyen

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The synthetic rocks have been advantageous over the natural rocks in terms of availability and the consistent studying the impact of a particular parameter. The artificial rocks can be fabricated using variety of techniques such as mixing sand and Portland cement or gypsum, firing the mixture of sand and fine powder of borosilicate glass or by in-situ precipitation of calcite solution. In this study, sodium silicate solution has been used as the cementing agent for the quartz sand. The molded soft cylindrical sandstone samples are placed in the gas-tight pressure vessel, where the hardening of the material takes place as the chemical reaction between carbon dioxide and the silicate solution progresses. The vessel allows uniform disperse of carbon dioxide and control over the ambient gas pressure. Current paper shows how the bonding material is initially distributed in the intergranular space and the surface of the sand particles by the usage of Electron Microscopy and the Energy Dispersive Spectroscopy. During the study, the strength of the cement bond as a function of temperature is observed. The impact of cementing agent dosage on the micro and macro characteristics of the sandstone is investigated. The analysis of the cement bond at micro level helps to trace the changes to particles bonding damage after a potential yielding. Shearing behavior and compressional response have been examined resulting in the estimation of the shearing resistance and cohesion force of the sandstone. These are considered to be main input values to the mathematical prediction models of sand production from weak clastic oil reservoir formations.

Keywords: artificial sanstone, cement bond, microstructure, SEM, triaxial shearing

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Authors: Thomas Gerstner, Bastian von Harrach, Daniel Roth

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The Monte Carlo pathwise sensitivities approach is well established for smooth payoff functions. In this work, we present a new Monte Carlo algorithm that is able to calculate the pathwise sensitivities for discontinuous payoff functions. Our main tool is the one-step survival idea of Glasserman and Staum. Although this technique yields to new terms per observation, while differentiating, the algorithm is still efficient. As an application, we use the results for a two-dimensional calibration of a Coco-Bond, which we model with different types of discretely monitored barrier options.

Keywords: Monte Carlo, discretely monitored barrier options, pathwise sensitivities, Coco-Bond

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Authors: C. R. Danielle, S. Erik, T. Patrick, M. Hugh

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In the last decade there has been an increase in demand for fine grinding due to the depletion of coarse-grained orebodies and an increase of processing fine disseminated minerals and complex orebodies. These ores have provided new challenges in concentrator design because fine and ultra-fine grinding is required to achieve acceptable recovery rates. Therefore, the correct design of a grinding circuit is important for minimizing unit costs and increasing product quality. The use of ball mills for grinding in fine size ranges is inefficient and, therefore, vertical stirred grinding mills are becoming increasingly popular in the mineral processing industry due to its already known high energy efficiency. This work presents a hypothesis of a methodology to predict the product size distribution of a vertical stirred mill using a Bond ball mill. The Population Balance Model (PBM) was used to empirically analyze the performance of a vertical mill and a Bond ball mill. The breakage parameters obtained for both grinding mills are compared to determine the possibility of predicting the product size distribution of a vertical mill based on the results obtained from the Bond ball mill. The biggest advantage of this methodology is that most of the minerals processing laboratories already have a Bond ball mill to perform the tests suggested in this study. Preliminary results show the possibility of predicting the performance of a laboratory vertical stirred mill using a Bond ball mill.

Keywords: bond ball mill, population balance model, product size distribution, vertical stirred mill

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: Rajkamal Kumar, Sudhir Mishra

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The connections between various elements of concrete structures play a vital role in determining the durability of structures. These connections produce discontinuities and to ensure the monolithic behavior of structures, these connections should be carefully designed. The connections between concrete layers may occur in various situations such as structure repairing and rehabilitation or construction of huge structures with cast-in-situ or pre-cast elements, etc. Bond strength at the interface of these concrete layers should be able to prevent the progressive slip from taking place and it should also ensure satisfactory performance of the structure. Different approaches to enhance the bond strength at interface have been a major area of research. Nowadays, micro-concrete is getting popular as a repair material. Under this ambit, this paper aims to present the experimental results of connections between concrete layers of different age with artificial indentation at interface with two types of repair material: Concrete with same parent concrete composition and ready-mix mortar (micro-concrete), artificial indentations (grooves and holes) were made on the old layer of concrete to increase the bond strength. Curing plays an important role in determining the bond strength. Optimum duration for curing have also been discussed for each type of repair material. Different types of failure patterns have also been mentioned.

Keywords: adhesion, cohesion, compressive stress, micro-concrete, shear stress, slant shear test

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: N. Amraoui, D. Hammoutene

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We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.

Keywords: chemistry, biology, density functional method, orbital interactions

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Authors: Ziba Talaeizadeh, Taghi Ebadi

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Hospitals and medical centers generate a wide array of infectious waste on a daily basis, leading to pressing environmental concerns associated with proper disposal. Disposable plastic items and spun-bond clothing, commonly made from polypropylene, pose a significant risk of disease transmission, necessitating specialized waste management strategies. Incorporating these materials into bituminous asphalt production offers a potential solution, as it can modify asphalt mixtures and reduce susceptibility to cracking. This study aims to assess the crack resistance of asphalt mixtures modified with hospital spun-bond waste. Asphalt mixtures were prepared using the Marshall method, with spun-bond waste added in varying proportions (5% to 20%). The Semi-Circular Bending (SCB) test was conducted to evaluate asphalt fracture behavior under Mode I loading at controlled speeds of 5, 20, and 50 millimeters per minute and an average temperature of 25°C. Parameters such as fracture energy (FE) and Crack Resistance Index (CRI) were quantified. The results indicate that the addition of 10% to 15% spun-bond polypropylene polymer enhances the performance of the modified mixture, resulting in an 18% increase in fracture energy and an 11% reduction in cracking stiffness compared to the control sample. Further investigations involving factors like compaction level, bitumen type, and aggregate grading are recommended to address medical waste management and mitigate asphalt pavement cracking issues.

Keywords: asphalt cracking, hospital waste, semi-circular bending test, spun-bond

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Authors: Jihede Haj Messaoud, Hamdi Omar, Hela Fakhfakh Ben Jemia, Chokri Yaich

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The Upper Lutetian alternating marl–limestone succession of Reineche Member was deposited over a warm shallow carbonate platform that permits Nummulites proliferation. High-resolution studies of 30 meters thick Nummulites-bearing Reineche Member, cropping out in Central Tunisia (Jebel Siouf), have been undertaken, regarding pronounced cyclical sedimentary sequences, in order to investigate the periodicity of cycles and their related orbital-scale oceanic and climatic changes. The palaeoenvironmental and palaeoclimatic data are preserved in several proxies obtainable through high-resolution sampling and laboratories measurement and analysis as magnetic susceptibility (MS) and carbonates contents in conjunction with a wireline logging tools. The time series analysis of proxies permits to establish cyclicity orders present in the studied intervals which could be linked to the orbital cycles. MS records provide high-resolution proxies for relative sea level change in Late Lutetian strata. The spectral analysis of MS fluctuations confirmed the orbital forcing by the presence of the complete suite of orbital frequencies in the precession of 23 ka, the obliquity of 41 ka, and notably the two modes of eccentricity of 100 and 405 ka. Regarding the two periodic sedimentary cycles detected by wavelet analysis of proxy fluctuations which coincide with the long-term 405 ka eccentricity cycle, the Reineche Member spanned 0,8 Myr. Wireline logging tools as gamma ray and sonic were used as a proxies to decipher cyclicity and trends in sedimentation and contribute to identifying and correlate units. There are used to constraint the highest frequency cyclicity modulated by a long term wavelength cycling apparently controlled by clay content. Interpreted as a result of variations in carbonate productivity, it has been suggested that the marl-limestone couplets, represent the sedimentary response to the orbital forcing. The calculation of cycle durations through Reineche Member, is used as a geochronometer and permit the astronomical calibration of the geologic time scale. Furthermore, MS coupled with carbonate contents, and fossil occurrences provide strong evidence for combined detrital inputs and marine surface carbonate productivity cycles. These two synchronous processes were driven by the precession index and ‘fingerprinted’ in the basic marl–limestone couplets, modulated by orbital eccentricity.

Keywords: magnetic susceptibility, cyclostratigraphy, orbital forcing, spectral analysis, Lutetian

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Authors: Karim Hrratha, Khaled Essalahb, Christophe Morellc, Henry Chermettec, Salima Boughdiria

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Among the carbon-carbon bond formation types, allylation of active methylene compounds with cyclic Baylis-Hillman (BH) alcohols is a reliable and widely used method. This reaction is a very attractive tool in organic synthesis of biological and biodiesel compounds. Thus, in view of an insistent and peremptory request for an efficient and straightly method for synthesizing the desired product, a thorough analysis of various aspects of the reaction processes is an important task. The product afforded by the reaction of active methylene with BH alcohols depends largely on the experimental conditions, notably on the catalyst properties. All experiments reported that catalysis is needed for this reaction type because of the poor ability of alcohol hydroxyl group to be as a suitable leaving group. Within the catalysts, several transition- metal based have been used such as palladium in the presence of acid or base and have been considered as reliable methods. Furthemore, acid catalysts such as BF3.OEt2, BiX3 (X= Cl, Br, I, (OTf)3), InCl3, Yb(OTf)3, FeCl3, p-TsOH and H-montmorillonite have been employed to activate the C-C bond formation through the alkylation of active methylene compounds. Interestingly a report of a smoothly process for the ability of 4-imethyaminopyridine(DMAP) to catalyze the allylation reaction of active methylene compounds with cyclic Baylis-Hillman (BH) alcohol appeared recently. However, the reaction mechanism remains ambiguous, since the C- allylation process leads to an unexpected product (noted P1), corresponding to a direct allylation instead of conjugate allylation, which involves the most electrophilic center according to the electron withdrawing group CO effect. The main objective of the present theoretical study is to better understand the role of the DMAP catalytic activity as well as the process leading to the end- product (P1) for the catalytic reaction of a cyclic BH alcohol with active methylene compounds. For that purpose, we have carried out computations of a set of active methylene compounds varying by R1 and R2 toward the same alcohol, and we have attempted to rationalize the mechanisms thanks to the acid–base approach, and conceptual DFT tools such as chemical potential, hardness, Fukui functions, electrophilicity index and dual descriptor, as these approaches have shown a good prediction of reactions products.The present work is then organized as follows: In a first part some computational details will be given, introducing the reactivity indexes used in the present work, then Section 3 is dedicated to the discussion of the prediction of the selectivity and regioselectivity. The paper ends with some concluding remarks. In this work, we have shown, through DFT method at the B3LYP/6-311++G(d,p) level of theory that: The allylation of active methylene compounds with cyclic BH alcohol is governed by orbital control character. Hence the end- product denoted P1 is generated by direct allylation.

Keywords: DFT calculation, gas phase pKa, theoretical mechanism, orbital control, charge control, Fukui function, transition state

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Authors: Gerardo Ayala-Jaimes, Gilberto Gonzalez-Avalos, Allen A. Castillo, Alejandra Jimenez

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The modeling of a single-phase cycloconverter in Bond Graph is presented, which includes an alternating current power supply, hybrid dynamics, switch control, and resistive load; this approach facilitates the integration of systems across different energy domains and structural analysis. Cycloconverters, used in motor control, demonstrate the viability of graphical modeling. The use of Bonds is proposed to model the hybrid interaction of the system, and the results are displayed through simulations using 20Sim and Multisim software. The motivation behind developing these models with a graphical approach is to design and build low-cost energy converters, thereby making the main contribution of this document the modeling and simulation of a single-phase cycloconverter.

Keywords: bond graph, hybrid system, rectifier, cycloconverter, modelling

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Authors: M. Ghasemi, F. Eskandari, B. Hamzehei, A. R. Arshi

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Bioelectric activity of nervous cells might be changed causing by various factors. This alteration can lead to unforeseen circumstances in other organs of the body. Therefore, the purpose of this study was to model a single neuron and its behavior under an initial stimulation. This study was developed based on cable theory by means of the Bond Graph method. The numerical values of the parameters were derived from empirical studies of cellular electrophysiology experiments. Initial excitation was applied through square current functions, and the resulted action potential was estimated along the neuron. The results revealed that the model was developed in this research adapted with the results of experimental studies and demonstrated the electrical behavior of nervous cells properly.

Keywords: bond graph, stimulation, nervous cells, modeling

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Authors: Benazzouz Djamel, Termeche Adel, Touati Youcef, Alem Said, Ouziala Mahdi

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This paper presents an approach which detect and isolate efficiently a fault in a system. This approach avoids false alarms, non-detections and delays in detecting faults. A study case have been proposed to show the importance of taking into consideration the uncertainties in the decision-making procedure and their effect on the degradation diagnostic performance and advantage of using Bond Graph (BG) for such degradation. The use of BG in the Linear Fractional Transformation (LFT) form allows generating robust Analytical Redundancy Relations (ARR’s), where the uncertain part of ARR’s is used to generate the residuals adaptive thresholds. The study case concerns an electromechanical system composed of a motor, a reducer and an external load. The aim of this application is to show the effectiveness of the BG-LFT approach to robust fault detection.

Keywords: bond graph, LFT, uncertainties, detection and faults isolation, ARR

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Authors: Zou Xuan, Liu Hongchen

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The ideal dentin desensitizing agent should not only have good biological safety, simple clinical operation mode, the superior treatment effect, but also should have a durable effect to resist the oral environmental temperature change and oral mechanical abrasion, so as to achieve a persistent desensitization effect. Also, when using desensitizing agent to prevent the post-operative hypersensitivity, we should not only prevent it from affecting crowns’ retention, but must understand its effects on bond strength of dentin adhesives. There are various of desensitizers and dentin adhesives in clinical treatment. They have different chemical or physical properties. Whether the use of desensitizing agent would affect the bond strength of dentin adhesives still need further research. In this in vitro study, we built the hypersensitive dentin model and post-operative dentin model, to evaluate the sealing effects and durability on exposed tubule by three different dentin desensitizers and to evaluate the sealing effects and the bond strength of dentin adhesives after using three different dentin desensitizers on post-operative dentin. The result of this study could provide some important references for clinical use of dentin desensitizing agent. 1. As to the three desensitizers, the hypersensitive dentin model was built to evaluate their sealing effects on exposed tubule by SEM observation and dentin permeability analysis. All of them could significantly reduce the dentin permeability. 2. Test specimens of three groups treated by desensitizers were subjected to aging treatment with 5000 times thermal cycling and toothbrush abrasion, and then dentin permeability was measured to evaluate the sealing durability of these three desensitizers on exposed tubule. The sealing durability of three groups were different. 3. The post-operative dentin model was built to evaluate the sealing effects of the three desensitizers on post-operative dentin by SEM and methylene blue. All of three desensitizers could reduce the dentin permeability significantly. 4. The influences of three desensitizers on the bonding efficiency of total-etch and self-etch adhesives were evaluated with the micro-tensile bond strength study and bond interface morphology observation. The dentin bond strength for Green or group was significantly lower than the other two groups (P<0.05).

Keywords: dentin, desensitizer, dentin permeability, thermal cycling, micro-tensile bond strength

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: Jongho Park, Taekyun Kim, Jinwoong Choi, Sungnam Hong, Sun-Kyu Park

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Recently, the climate change is the one of the main problems. This abnormal phenomenon is consisted of the scorching heat, heavy rain and snowfall, and cold wave that will be enlarged abnormal climate change repeatedly. Accordingly, the width of temperature change is increased more and more by abnormal climate, and it is the main factor of cracking in the reinforced concrete. The crack of the reinforced concrete will affect corrosion of steel re-bar which can decrease durability of the structure easily. Hence, the elimination of the durability weakening factor (steel re-bar) is needed. Textile which weaves the carbon, AR-glass and aramid fiber has been studied actively for exchanging the steel re-bar in the Europe for about 15 years because of its good durability. To apply textile as the concrete reinforcement, the bond strength between concrete and textile will be investigated closely. Therefore, in this paper, pull-out test was performed with change of development length of textile. Significant load and stress was increasing at D80. But, bond stress decreased by increasing development length.

Keywords: bond strength, climate change, pull-out test, substitution of reinforcement material, textile

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Authors: Nasser Ghassembaglou, Abdullah Bolek, Oktay Yilmaz, Ertan Oznergiz, Hikmet Kocabas, Safak Yilmaz

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Nanofibers are effective material which have frequently been investigated to produce high quality air filters. As an environmental approach our aim is to achieve nanofibers by melting. In spun-bond systems extruder, spin-pump, nozzle package and attenuator are used. Molten polymer which flows from extruder is made steady by spin-pump. Regular melt passes through nozzle holes and forms fibers under high pressure. The fibers pulled from nozzle are shrunk to micron size by an attenuator, after solidification they are collected on a conveyor. In this research different designs of attenuator system have been studied and also CFD analysis have been done on them. Afterwards, one of these designs tested and finally some optimizations have been done to reduce pressure loss and increase air velocity.

Keywords: attenuator, nanofiber, spun-bond, extruder

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Authors: Ould Bouamama, M. Bressel, D. Hissel, M. Hilairet

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Fuel cell (FC) is one of the best alternatives of fossil energy. Recently, the research community of fuel cell has shown a considerable interest for diagnosis in view to ensure safety, security, and availability when faults occur in the process. The problematic for model based FC diagnosis consists in that the model is complex because of coupling of several kind of energies and the numerical values of parameters are not always known or are uncertain. The present paper deals with use of one tool: the Linear Fractional Transformation bond graph tool not only for uncertain modelling but also for monitorability (ability to detect and isolate faults) analysis and formal generation of robust fault indicators with respect to parameter uncertainties.The developed theory applied to a nonlinear FC system has proved its efficiency.

Keywords: bond graph, fuel cell, fault detection and isolation (FDI), robust diagnosis, structural analysis

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Authors: Yangsu Kwon, Hyo-Gyoung Kwak

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Nonlinear tendon constitutive model for nonlinear analysis of pre-stressed concrete structures are presented. Since the post-cracking behavior of concrete structures, in which bonded reinforcements such as tendons and/or reinforcing steels are embedded, depends on many influencing factors(the tensile strength of concrete, anchorage length of reinforcements, concrete cover, and steel spacing) that are deeply related to the bond characteristics between concrete and reinforcements, consideration of the tension stiffening effect on the basis of the bond-slip mechanism is necessary to evaluate ultimate resisting capacity of structures. In this paper, an improved tendon model, which considering the slip effect between concrete and tendon, and effect of tension stiffening, is suggested. The validity of the proposed models is established by comparing between the analytical results and experimental results in pre-stressed concrete beams.

Keywords: bond-slip, prestressed concrete, tendon, ultimate strength

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Authors: Pavel Boška, Jan Bomba, Tomáš Beránek, Jiří Procházka

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When using wood products bonded by polyvinyl acetate, glues such as windows are the most limiting element of degradation of the glued joint due to weather changes. In addition to moisture and high temperatures, the joint may damage the low temperature below freezing point, where dimensional changes in the material and distortion of the adhesive film occur. During the experiments, the joints were exposed to several degrees of sub-zero temperatures from 0 °C to -40 °C and then to compare how the decreasing temperature affects the strength of the joint. The experiment was performed on wood beech samples (Fagus sylvatica), bonded with PVAc with D3 resistance and the shear strength of bond was measured. The glued and treated samples were tested on a laboratory testing machine, recording the strength of the joint. The statistical results have given us information that the strength of the joint gradually decreases with decreasing temperature, but a noticeable and statistically significant change is achieved only at very low temperatures.

Keywords: adhesives, bond strength, low temperatures, polyvinyl acetate

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Authors: Jordy Padilla

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The New Jersey Department of Transportation (NJDOT) initiated a research project to install and evaluate Ultra-High-Performance Concrete (UHPC) as an overlay on existing bridges. The project aims to implement UHPC overlays in NJDOT bridge deck strategies for preservation and repair. During design, four bridges were selected for construction. The construction involved the removal of the existing bridge asphalt overlays, partially removing the existing concrete deck surface, and resurfacing the deck with a UHPC overlay. In some cases, a new asphalt riding surface was placed. Additionally, existing headers were replaced with full-depth UHPC. The UHPC overlay is monitored through coring and Non-destructive testing (NDT) to ensure that the interfacial bond is intact and that the desired conditions are maintained. The NDT results show no evidence that the bond between the new UHPC overlay and the existing concrete deck is compromised. Bond strength test data demonstrates that, in general, the desired bond was achieved between UHPC and the substrate concrete, although the results were lower than anticipated. Chloride content is also within expectations except for one anomaly. The baseline testing was successful, and no significant defects were encountered.

Keywords: ultra-high performance concrete, rehabilitation, non-destructive testing

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Authors: Abdelhamid Nechad, Ahmed Maghni, Khaoula Zahir

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Energy transition is one of Morocco's key sustainable development issues and is at the heart of the 2030 National Sustainable Development Strategy. On the one hand, it reflects the Moroccan government's determination to reduce the negative impact of energy consumption on the environment, and on the other, its determination to rely essentially on renewable energies to meet its energy needs. With this in mind, several tools are being implemented, including green bonds designed to finance projects with a high environmental or climate impact. Thus, since 2015, several green bonds have been issued for a cumulative total of $0.4 Billion . This article aims to examine the impact of green bonds on Morocco's energy transition. Through the Granger causality and cointegration test, this article examines the existence of a short- and long-term causal relationship between green bond issuance and investment in renewable energy projects on the one hand, and between green bond issuance and CO₂ emission reductions on the other. The results suggest that there is no short-term causal relationship between green bond issuance and renewable energy investments on one hand and CO₂ emissions reduction on the other hand. However, in the long run, there is a relationship between green bond issuance and CO₂ emissions reduction in Morocco.

Keywords: climate impact, CO₂ emissions, energy transition, green bonds, Morocco

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Authors: Ralph Gruber, Martina Hafner, Theresia Greunz, Christian Reisecker, David Stifter

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The application of dry lubricant on aluminium for automotive industry is indispensable for a high-quality forming behaviour. To provide a short production time those forming aids will not be removed during the joining step. The aim of this study was the characterization of the influence of dry lubricants on the bond strength and the corrosion resistance of an 6xxx aluminium alloy for automotive applications. For this purpose, samples with a well-defined surface were lubricated with 1 g/m² dry lubricant and joined with a commercial thermosetting 1K-epoxy structural adhesive. The bond strength was characterized by means of lap shear test. To evaluate the corrosion resistance of the adhered aluminium samples an immersion test in 5 w% NaCl-solution was used. Based on fracture pattern analysis, the corrosion behaviour could be described. Dissolved corrosion products were examined using ICP-MS and NMR. By means of SEM/EDX the elementary composition of precipitated solids was determined. The results showed a dry lubricant independent bond strength for standard testing conditions. However, a significant effect of the forming aid, regarding the corrosion resistance of adhered aluminium samples against corrosive infiltration of the metal-adhesive-interface, was observed

Keywords: aluminium alloys, dry film lubricants, automotive industry, adhesive bonding, corrosion

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Authors: Dilip K. Paul

Abstract:

The most popular mesoporous molecular sieves, Mobil Composition of Matter (MCM) are keenly studied by researchers because of these materials possess amorphous silica wall and have a long range of ordered framework with uniform mesopores. These materials also possess large surface area, which can be up to more than 1000 m2g−1. Herein the investigation is focused upon the synthesis and characterization of chromium and aluminum doped MCM-41 using XRD and FTIR. Acid-base properties of Cr-Al-MCM 41 was investigated by molecularly sensitive transmission FT-IR spectroscopy by adsorbing pyridine. In addition, these MCM nanomaterial was used to catalyze C-C bond formation from acetaldehyde adsorption. The assignment of all infrared peaks during adsorption of pyridine provided detail information on the presence of acid-base sites which in turn helped us to explain the roles of these in the condensation reaction of aldehyde. Reaction mechanisms of C-C bond formation is therefore explored to shed some light on this elusive reaction detail.

Keywords: mesoporous nanomaterial, MCM 41, FTIR studies, acid-base studies

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Authors: Petra Palic, Maruska Vizek

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We provide an in-depth analysis of interdependence of asset returns and volatilities in developed and developing countries. The analysis is split into three parts. In the first part, we use multivariate GARCH model in order to provide stylized facts on cross-market volatility spillovers. In the second part, we use a generalized vector autoregressive methodology developed by Diebold and Yilmaz (2009) in order to estimate separate measures of return spillovers and volatility spillovers among sovereign bond, equity, foreign exchange and commodity markets. In particular, our analysis is focused on cross-market return, and volatility spillovers in 19 developed and developing countries. In order to estimate named spillovers, we use daily data from 2008 to 2017. In the third part of the analysis, we use a generalized vector autoregressive framework in order to estimate total and directional volatility spillovers. We use the same daily data span for one developed and one developing country in order to characterize daily volatility spillovers across stock, bond, foreign exchange and commodities markets.

Keywords: cross-market spillovers, sovereign bond markets, equity markets, value at risk (VAR)

Procedia PDF Downloads 259

Authors: Niharika Keot, Manabendra Sarma

Abstract:

A thorough investigation of Ln3+ complexes with more than one inner-sphere water molecule is crucial for designing high relaxivity contrast agents (CAs) used in magnetic resonance imaging (MRI). This study accomplished a comparative stability analysis of two hexadentate (H3cbda and H3dpaa) and two heptadentate (H4peada and H3tpaa) ligands with Ln3+ ions. The higher stability of the hexadentate H3cbda and heptadentate H4peada ligands has been confirmed by the binding affinity and Gibbs free energy analysis in aqueous solution. In addition, energy decomposition analysis (EDA) reveals the higher binding affinity of the peada4− ligand than the cbda3− ligand towards Ln3+ ions due to the higher charge density of the peada4− ligand. Moreover, a mechanistic overview of water exchange kinetics has been carried out based on the strength of the metal–water bond. The strength of the metal–water bond follows the trend Gd–O47 (w) > Gd–O39 (w) > Gd–O36 (w) in the case of the tris-aquated [Gd(cbda)(H2O)3] and Gd–O43 (w) > Gd–O40 (w) for the bis-aquated [Gd(peada)(H2O)2]− complex, which was confirmed by bond length, electron density (ρ), and electron localization function (ELF) at the corresponding bond critical points. Our analysis also predicts that the activation energy barrier decreases with the decrease in bond strength; hence kex increases. The 17O and 1H hyperfine coupling constant values of all the coordinated water molecules were different, calculated by using the second-order Douglas–Kroll–Hess (DKH2) approach. Furthermore, the ionic nature of the bonding in the metal–ligand (M–L) bond was confirmed by the Quantum Theory of Atoms-In-Molecules (QTAIM) and ELF along with energy decomposition analysis (EDA). We hope that the results can be used as a basis for the design of highly efficient Gd(III)-based high relaxivity MRI contrast agents for medical applications.

Keywords: MRI contrast agents, lanthanide chemistry, thermodynamic stability, water exchange kinetics

Procedia PDF Downloads 82