Search results for: interfacial reaction

Authors: E. Poupelloz, S. Gauffinet

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Ettringite Ca₆Al₂(SO₄)₃(OH)₁₂26H₂O is one of the major hydrates formed during cement hydration. Ettringite forms in Portland cement from the reaction between tricalcium aluminate Ca₃Al₂O₆ and calcium sulfate. Ettringite is also present in calcium sulfoaluminate cement in which it is the major hydrate, formed by the reaction between yeelimite Ca₄(AlO₂)₆SO₄ and calcium sulfate. About the formation of ettringite, numerous results are available in the literature even if some issues are still under discussion. However, almost all published work about ettringite was done on cementitious systems. Yet in cement, hydration reactions are very complex, the result of dissolution-precipitation processes and are submitted to various interactions. Understanding the formation process of a phase alone, here ettringite, is the first step to later understand the much more complex reactions happening in cement. This study is crucial for the comprehension of early cement hydration and physical behavior. Indeed formation of hydrates, in particular, ettringite, will have an influence on the rheological properties of the cement paste and on the need for admixtures. To make progress toward the understanding of existing phenomena, a specific study of nucleation and growth processes of ettringite was conducted. First ettringite nucleation was studied in ionic aqueous solutions, with controlled but different experimental conditions, as different supersaturation degrees (β), different pH or presence of exogenous ions. Through induction time measurements, interfacial ettringite crystals solution energies (γ) were determined. Growth of ettringite in supersaturated solutions was also studied through chain crystallization reactions. Specific BET surface area measurements and Scanning Electron Microscopy observations seemed to prove that growth process is favored over the nucleation process when ettringite crystals are initially present in a solution with a low supersaturation degree. The influence of stirring on ettringite formation was also investigated. Observation was made that intensity and nature of stirring have a high influence on the size of ettringite needles formed. Needle sizes vary from less than 10µm long depending on the stirring to almost 100µm long without any stirring. During all previously mentioned experiments, initially present ions are consumed to form ettringite in such a way that the supersaturation degree with regard to ettringite is decreasing over time. To avoid this phenomenon a device compensating the drop of ion concentrations by adding some more solutions, and therefore always have constant ionic concentrations, was used. This constant β recreates the conditions of the beginning of cement paste hydration, when the dissolution of solid reagents compensates the consumption of ions to form hydrates. This device allowed the determination of the ettringite precipitation rate as a function of the supersaturation degree β. Taking samples at different time during ettringite precipitation and doing BET measurements allowed the determination of the interfacial growth rate of ettringite in m²/s. This work will lead to a better understanding and control of ettringite formation alone and thus during cements hydration. This study will also ultimately define the impact of ettringite formation process on the rheology of cement pastes at early age, which is a crucial parameter from a practical point of view.

Keywords: cement hydration, ettringite, morphology of crystals, nucleation-growth process

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Authors: Lifar M. S., Tereshchenko A. A., Bulgakov A. N., Guda S. A., Guda A. A., Soldatov A. V.

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Metal nanoparticles are widely used as heterogeneous catalysts to activate adsorbed molecules and reduce the energy barrier of the reaction. Reaction product yield depends on the interplay between elementary processes - adsorption, activation, reaction, and desorption. These processes, in turn, depend on the inlet feed concentrations, temperature, and pressure. At stationary conditions, the active surface sites may be poisoned by reaction byproducts or blocked by thermodynamically adsorbed gaseous reagents. Thus, the yield of reaction products can significantly drop. On the contrary, the dynamic control accounts for the changes in the surface properties and adjusts reaction parameters accordingly. Therefore dynamic control may be more efficient than stationary control. In this work, a reinforcement learning algorithm has been applied to control the simulation of CO oxidation on a catalyst. The policy gradient algorithm is learned to maximize the CO₂ production rate based on the CO and O₂ flows at a given time step. Nonstationary solutions were found for the regime with surface deactivation. The maximal product yield was achieved for periodic variations of the gas flows, ensuring a balance between available adsorption sites and the concentration of activated intermediates. This methodology opens a perspective for the optimization of catalytic reactions under nonstationary conditions.

Keywords: artificial intelligence, catalyst, co oxidation, reinforcement learning, dynamic control

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Authors: Vikram Singh, Parmod Kumar Sethi

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The objective of the study was to study the effectiveness of common yoga protocol on reaction time (choice visual reaction time, measured in milliseconds/seconds) of male football players in the age group of 16 to 21 years. The 40 boys were measured initially on parameters of years of experience, level of participation. They were randomly assigned into two groups i.e. control and experimental. CVRT for both the groups was measured on day-1 and post intervention (common yoga protocol here) was measured after 45 days of training to the experimental group after they had finished with their regular fitness and soccer skill training. One way ANOVA (Univariate analysis) and Independent t-test using SPSS 23 statistical package were applied to get and analyze the results. The experimental yoga protocol group showed a significant reduction in CVRT, whereas the insignificant difference in reaction times was observed for control group after 45 days. The effect size was more than 52% for CVRT indicating that the effect of treatment was large. Power of the study was also found to be high (> .80). There was a significant difference after 45 days of yoga protocol in choice visual reaction time of experimental group (p = .000), t (21.93) = 6.410, p = .000 (two-tailed). The null hypothesis (that there would be no difference in reaction times of control and experimental groups) was rejected. Where p< .05. Therefore alternate hypothesis was accepted.

Keywords: reaction time, yoga protocol, t-test, soccer players

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Authors: Amel Hamma, Allesandro Pegoretti

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Kenaf fibres, with two aspect ratios, were melt compounded with two types of biopolymers named starch grafted polypropylene, and then blends compression molded to form plates of 1 mm thick. Results showed that processing induced variation of fibres length which is quantified by optical microscopy observations. Young modulus, stress at break and impact resistance values of starch-grafted-polypropylenes were remarkably improved by kenaf fibres for both matrixes and demonstrated best values when G906PJ were used as matrix. These results attest the good interfacial bonding between the matrix and fibres even in the absence of any interfacial modification. Vicat Softening Point and storage modules were also improved due to the reinforcing effect of fibres. Moreover, short-term tensile creep tests have proven that kenaf fibres remarkably improve the creep stability of composites. The creep behavior of the investigated materials was successfully modeled by the four parameters Burgers model.

Keywords: creep behaviour, kenaf fibres, mechanical properties, starch-grafted-polypropylene

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Authors: Mohammad Anwar, Shah Waliullah

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The development of science and technology in the present era has an urgent demand for the training of thinking of undergraduates. This requirement actively promotes research and teaching of basic theories, beneficial to the career development of students. This study clarified the dialectical relation between the thermodynamic equilibrium constant and reaction rate constant through the contrast thinking method. Findings reveal that both the isobaric Van't Hoff equation and the Arrhenius equation had four similar forms, and the change in the trend of both constants showed a similar law. By the derivation of the formation rate constant of the product (KY) and the consumption rate constant of the reactant (KA), the ratio of both constants at the end state indicated the nature of the equilibrium state in agreement with that of the thermodynamic equilibrium constant (K^θ (T)). This study has thus presented that the thermodynamic equilibrium constant contained the characteristics of microscopic dynamics based on the analysis of the reaction mechanism, and both constants are organically connected and unified. The reaction enthalpy and activation energy are closely related to each other with the same connotation.

Keywords: thermodynamic equilibrium constant, reaction rate constant, PBL teaching, dialectical relation, innovative thinking

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Authors: Alak Kumar Patra, Nilanjan Mitra

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Interface fracture toughness of glass-epoxy (G/E) PVC core sandwich composite with and without MWCNT has been investigated through experimental methods. Results demonstrate an improvement in interface fracture toughness values (GC) of samples with a certain percentages of MWCNT. In addition, dispersion of MWCNT in epoxy resin through sonication followed by mixing of hardener and vacuum assisted resin transfer method (VARTM) used in this study is an easy and cost effective methodology in comparison to previously adopted other methods limited to laminated composites. The study also identifies the optimum weight percentage of MWCNT addition in the resin system for maximum performance gain in interfacial fracture toughness. The results are supported by high resolution transmission electron microscope (HRTEM) analysis and fracture micrograph of field emission scanning electron microscope (FESEM) investigation.

Keywords: carbon nanotube, foam, glass-epoxy, interfacial fracture, sandwich composite

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Authors: M. Abdoul-Hakim, A. Zeroual, H. Garmes

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2-Chlorobenzimidazoles are amphoteric compounds and versatile intermediates for the construction of polycyclic heterocycles. In this theoretical study performed by DFT at the B3LYP/6-311+G(d,p) level, we showed that the most likely route to obtain benzimidazo[1,2-d]oxadiazole from the reaction of 2-Chlorobenzimidazole with benzonitrile N-oxide involves the presence of anionic species, a concerted mechanism is not possible. The inclusion of the effect of the polar protic solvent (MeOH) favors the course of the reaction. The key interactions causing bond formation and breakage were identified by ELF topological analysis.

Keywords: benzimidazo[1, 2-d]oxadiazole, benzonitrile N-oxide, DFT, ELF, polycyclic heterocycles

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Authors: S. H. Rashmi, G. M. Madhu, A. A. Kittur, R. Suresh

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Polymer nanocomposites represent a new class of materials in which nanomaterials act as the reinforcing material in composites, wherein small additions of nanomaterials lead to large enhancements in thermal, optical, and mechanical properties. A boost in these properties is due to the large interfacial area per unit volume or weight of the nanoparticles and the interactions between the particle and the polymer. Micro-sized particles used as reinforcing agents scatter light, thus, reducing light transmittance and optical clarity. Efficient nanoparticle dispersion combined with good polymer–particle interfacial adhesion eliminates scattering and allows the exciting possibility of developing strong yet transparent films, coatings and membranes. This paper aims at synthesizing zinc oxide nanoparticles which are reinforced in poly vinyl alcohol (PVA) polymer. The mechanical properties showed that the tensile strength of the PVA nanocomposites increases with the increase in the amount of nanoparticles.

Keywords: glutaraldehyde, polymer nanocomposites, poly vinyl alcohol, zinc oxide

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Authors: Jyh J. Chen, Fu H. Yang, Ming H. Liao

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This study describes a capillary-based device integrated with the heating and cooling modules for polymerase chain reaction (PCR). The device consists of the reaction polytetrafluoroethylene (PTFE) capillary, the aluminum blocks, and is equipped with two cartridge heaters, a thermoelectric (TE) cooler, a fan, and some thermocouples for temperature control. The cartridge heaters are placed into the heating blocks and maintained at two different temperatures to achieve the denaturation and the extension step. Some thermocouples inserted into the capillary are used to obtain the transient temperature profiles of the reaction sample during thermal cycles. A 483-bp DNA template is amplified successfully in the designed system and the traditional thermal cycler. This work should be interesting to persons involved in the high-temperature based reactions and genomics or cell analysis.

Keywords: polymerase chain reaction, thermal cycles, capillary, TE cooler

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Authors: Enhui Wang, Qingzhu Ou, Yan Tang, Xiaodong Guo

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As one of most popular polyanionic compounds in lithium-ion cathode materials, Li3V2(PO4)3 has always suffered from the low rate capability especially during 3~4.8V, which is considered to be related with the ion diffusion resistance and structural transformation during the Li+ de/intercalation. Here, as the change of cut-off voltages, cycling numbers and current densities, the process of SEI interfacial film’s formation-growing- destruction-repair on the surface of the cathode, the structural transformation during the charge and discharge, the de/intercalation kinetics reflected by the electrochemical impedance and the diffusion coefficient, have been investigated in detail. Current density, cycle numbers and cut-off voltage impacting on interfacial film and structure was studied specifically. Firstly, the matching between electrolyte and material was investigated, it turned out that the batteries with high voltage electrolyte showed the best electrochemical performance and high voltage electrolyte would be the best electrolyte. Secondly, AC impedance technology was used to study the changes of interface impedance and lithium ion diffusion coefficient, the results showed that current density, cycle numbers and cut-off voltage influenced the interfacial film together and the one who changed the interfacial properties most was the key factor. Scanning electron microscopy (SEM) analysis confirmed that the attenuation of discharge specific capacity was associated with the destruction and repair process of the SEI film. Thirdly, the X-ray diffraction was used to study the changes of structure, which was also impacted by current density, cycle numbers and cut-off voltage. The results indicated that the cell volume of Li3V2 (PO4 )3 increased as the current density increased; cycle numbers merely influenced the structure of material; the cell volume decreased first and moved back gradually after two Li-ion had been deintercalated as the charging cut-off voltage increased, and increased as the intercalation number of Li-ion increased during the discharging process. Then, the results which studied the changes of interface impedance and lithium ion diffusion coefficient turned out that the interface impedance and lithium ion diffusion coefficient increased when the cut-off voltage passed the voltage platforms and decreased when the cut-off voltage was between voltage platforms. Finally, three-electrode system was first adopted to test the activation energy of the system, the results indicated that the activation energy of the three-electrode system (22.385 KJ /mol) was much smaller than that of two-electrode system (40.064 KJ /mol).

Keywords: cut-off voltage, de/intercalation kinetics, solid electrolyte interphase film, structural transformation

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Authors: Malee Santikunaporn, Neera Wongtyanuwat, Channarong Asavatesanupap

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Pyrolysis of waste oil is an effective process to produce high quality liquid fuels. In this work, pyrolysis experiments of waste oil over Y zeolite were carried out in a semi-batch reactor under a flow of nitrogen at atmospheric pressure and at different reaction temperatures (350-450 ^oC). The products were gas, liquid fuel, and residue. Only liquid fuel was further characterized for its composition and properties by using gas chromatography, thermogravimetric analyzer, and bomb calorimeter. Experimental results indicated that the pyrolysis reaction temperature significantly affected both yield and composition distribution of pyrolysis oil. An increase in reaction temperature resulted in increased fuel yield, especially gasoline fraction. To obtain high amount of fuel, the optimal reaction temperature should be higher than 350 ^oC. A presence of Y zeolite in the system enhanced the cracking activity. In addition, the pyrolysis oil yield is proportional to the catalyst quantity.

Keywords: gasoline, diesel, pyrolysis, waste oil, Y zeolite

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Authors: Kanda Wongwailikhit

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Copper (I) oxide microparticles with the morphology of cubic and hollow sphere were synthesized with the assistance of a surfactant as the shape controller. Both particles were then subjected to a study of the catalytic activity and the results of shape effects of catalysts on rate of catalytic reaction was observed. The decolorizing reaction of crystal violet and sodium hydroxide was chosen and the decrease of reactant with respect to time was measured using a spectrophotometer. The result revealed that morphology of the crystal had no effect on the catalytic activity for the crystal violet reaction but contributed to total surface area predominantly.

Keywords: copper (I) oxide, catalytic activity, crystal violet

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Authors: Manjusha C. Padole, Parag A. Deshpande

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Density functional theory calculations were carried out for identification of an active heterogeneous catalyst to carry out Heck coupling reaction which is of pharmaceutical importance. One of the carbonaceous nanomaterials, heterofullerene, was designed for the reaction. Stability and reactivity of the proposed heterofullerenes (C59M, M = Pd/Ni) were established with insights into the metal-carbon bond, electron affinity and chemical potential. Adsorbent potentials of both the heterofullerenes were examined from the adsorption study of four halobenzenes (C6H5F, C6H5Cl, C6H5Br and C6H5I). Oxidative addition activities of all four halobenzenes were investigated by developing free energy landscapes over both the heterofullerenes for rate determining step (oxidative addition). C6H5I showed a good catalytic activity for the rate determining step. Thus, C6H5I was proposed as a suitable halobenzene and complete free energy landscapes for Heck coupling reaction were developed over C59Pd and C59Ni. Smaller activation barriers observed over C59Pd in comparison with C59Ni put us in a position to propose C59Pd to be an efficient heterofullerene for carrying Heck coupling reaction.

Keywords: metal-substituted fullerene, density functional theory, electron affinity, oxidative addition, Heck coupling reaction

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Authors: Y. M. Al-Wahaibi, S. N. Al-Bahry, A. E. Elshafie, A. S. Al-Bemani, S. J. Joshi, A. K. Al-Bahri

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Crude oil is a major source of global energy. The major problem is its widespread use and demand resulted is in increasing environmental pollution. One associated pollution problem is ‘oil spills’. Oil spills can be remediated with the use of chemical dispersants, microbial biodegradation and microbial metabolites such as biosurfactants. Four different minimal salt media for biosurfactant production by Bacillus isolated from oil contaminated sites from Oman were screened. These minimal salt media were supplemented with either glucose or sucrose as a carbon source. Among the isolates, W16 and B30 produced the most active biosurfactants. Isolate W16 produced better biosurfactant than the rest, and reduced surface tension (ST) and interfacial tension (IFT) to 25.26mN/m and 2.29mN/m respectively within 48h which are characteristics for removal of oil in contaminated sites. Biosurfactant was produced in bulk and extracted using acid precipitation method. Thin Layer Chromatography (TLC) of acid precipitate biosurfactant revealed two concentrated bands. Further studies of W16 biosurfactant in bioremediation of oil spills are recommended.

Keywords: oil contamination, remediation, Bacillus spp, biosurfactant, surface tension, interfacial tension

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Authors: Juree Hong, Sanggeun Lee, Jungmok Seo, Taeyoon Lee

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We report a facile synthesis of metal nano particles (NPs) on graphene layer via galvanic displacement reaction between graphene-buffered copper (Cu) and metal ion-containing salts. Diverse metal NPs can be formed on graphene surface and their morphologies can be tailored by controlling the concentration of metal ion-containing salt and immersion time. The obtained metal NP-decorated single-layer graphene (SLG) has been used as hydrogen gas (H2) sensing material and exhibited highly sensitive response upon exposure to 2% of H2.

Keywords: metal nanoparticle, galvanic displacement reaction, graphene, hydrogen sensor

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Authors: S. Said, Asmaa A. Abdulrahman

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MoOₓ/Al₂O₃ based catalyst has long been widely used as an active catalyst in oxidative desulfurization reaction due to its high stability under severe reaction conditions and high resistance to sulfur poisoning. In this context, 4 & 9wt.% MoO₃ grafted on mesoporous γ-Al₂O₃ has been synthesized using the modified atomic layer deposition (ALD) method. Another MoO₃/Al₂O₃ sample was prepared by the conventional wetness impregnation (IM) method, for comparison. The effect of the preparation methods on the metal-support interaction was evaluated using different characterization techniques, including X-ray diffraction, X-ray photoelectron spectroscopy (XPS), N₂-physisorption, transmission electron microscopy (TEM), H₂- temperature-programmed reduction and FT-IR. Oxidative desulfurization (ODS) reaction of the model fuel oil was used as a probe reaction to examine the catalytic efficiency of the prepared catalysts. ALD method led to samples with much better physicochemical properties than those of the prepared one via the impregnation method. However, the 9 wt.%MoO₃/Al₂O₃ (ALD) catalyst in the ODS reaction of model fuel oil shows enhanced catalytic performance with ~90%, which has been attributed to the more Mo⁶⁺ surface concentrations relative to Al³⁺ with large pore diameter and surface area. The kinetic study shows that the ODS of DBT follows a pseudo first-order rate reaction.

Keywords: mesoporous Al₂O₃, xMoO₃/Al₂O₃, atomic layer deposition, wetness impregnation, ODS, DBT

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Authors: Rayenne Djemil

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The mechanism of oxidation reaction of linoleic acid C18: 2 (9 cis12) by singlet oxygen 1O2 were theoretically investigated via using quantum chemical methods. We explored the four reaction pathways at PM3, Hartree-Fock HF and, B3LYP functional associated with the base 6-31G (d) level. The results are in favor of the first and the last reaction ways. The transition states were found by QST3 method. Thus the pathways between the transition state structures and their corresponding minima have been identified by the IRC calculations. The thermodynamic study showed that the four ways of oxidation of linoleic acid are spontaneous, exothermic and, the enthalpy values confirm that conjugate hydroperoxydes are the most favorable products.

Keywords: echanism, quantum mechanics, oxidation, linoleic acid H

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Authors: N. Naga Subrahmanyeswara Rao, Parag Arvind Deshpande

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Understanding nucleotide synthesis reaction of any organism is beneficial to know the growth of it as in Mycobacterium tuberculosis to design anti TB drug. One of the reactions of de novo pathway which takes place in all organisms was considered. The reaction takes places between phosphoribosyl pyrophosphate and orotate catalyzed by orotate phosphoribosyl transferase and divalent metal ion gives orotdine monophosphate, a nucleotide. All the reaction steps of three experimentally proposed mechanisms for this reaction were considered to develop kinetic rate expression. The model was validated using the data for four organisms. This model could successfully describe the kinetics for the reported data. The developed model can serve as a reliable model to describe the kinetics in new organisms without the need of mechanistic determination. So an organism-independent model was developed.

Keywords: mechanism, nucleotide, organism, tuberculosis

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Authors: Pablo Raul Yanyachi, Alfredo Mamani Saico, Jorch Mendoza, Wang Xinsheng

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The Attitude Determination and Control System (ADCS) plays a pivotal role in the operation of nanosatellites such as Cubesats, managing orientation and stability during space missions. Within the ADCS, Reaction Wheels (RW) are electromechanical devices responsible for adjusting and maintaining satellite orientation through the application of kinetic moments. This study focuses on the characterization and analysis of a specific Reaction Wheel integrated into an ADCS prototype developed at the National University of San Agust´ın, Arequipa (UNSA). To achieve this, a single-axis Test Bench was constructed, where the reaction wheel consists of a brushless motor and an inertia flywheel driven by an Electronic Speed Controller (ESC). The research encompasses RW characterization, energy consumption evaluation, dynamic modeling, and control. The results have allowed us to ensure the maneuverability of ADCS prototypes while maintaining energy consumption within acceptable limits. The characterization and linearity analysis provides valuable insights for sizing and optimizing future reaction wheel prototypes for nanosatellites. This contributes to the ongoing development of aerospace technology within the scientific community at UNSA.

Keywords: test bench, nanosatellite, control, reaction wheel

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Authors: Y. A. Shapovalov, F. M. Gumerov, M. K. Nauryzbaev, S. V. Mazanov, R. A. Usmanov, A. V. Klinov, L. K. Safiullina, S. A. Soshin

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A flow-through installation was created and manufactured for the transesterification of triglycerides of fatty acids and production of biodiesel fuel under supercritical fluid conditions. Transesterification of rapeseed oil with ethanol was carried out according to two parameters: temperature and the ratio of alcohol/oil mixture at the constant pressure of 19 MPa. The kinetics of the yield of fatty acids ethyl esters (FAEE) was determined in the temperature range of 320-380 °C at the alcohol/oil molar ratio of 6:1-20:1. The content of the formed FAEE was determined by the method of correlation of the resulting biodiesel fuel by its kinematic viscosity. The maximum FAEE yield (about 90%) was obtained within 30 min at the ethanol/oil molar ratio of 12:1 and a temperature of 380 °C. When studying of transesterification of triglycerides, a kinetic model of an isothermal flow reactor was used. The reaction order implemented in the flow reactor has been determined. The first order of the reaction was confirmed by data on the conversion of FAEE during the reaction at different temperatures and the molar ratios of the initial reagents (ethanol/oil). Using the Arrhenius equation, the values of the effective constants of the transesterification reaction rate were calculated at different reaction temperatures. In addition, based on the experimental data, the activation energy and the pre-exponential factor of the transesterification reaction were determined.

Keywords: biodiesel, fatty acid esters, supercritical fluid technology, transesterification

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Authors: Dmitriy Yu. Korulkin, Ravshan M. Nuraliev, Raissa A. Muzychkina

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In this research paper, we investigated the main regularities of a radical bromination reaction of decalin. We studied the temperature effect, durations of reaction, frequency rate of process, ratio of initial components, type and number of the initiator on decalin bromination degree. We found specified optimum conditions of synthesis of a perbromodecalin by the method of a decalin bromination. We developed the technological flowchart of receiving a perbromodecalin and the mass balance of process on the first and the subsequent loadings of components. The results of the research of antibacterial and antifungal activity of synthesized bromoderivatives have been represented.

Keywords: decalin, optimum technology, perbromodecalin, radical bromination

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Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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Authors: Hellal Abdelkader, Chafaa Salah, Boudjemaa Fouzia

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A new, convenient, and high yielding procedure for the preparation of diethyl α-aminophosphonates in water via Kabachnik-Fields reaction by one-pot reaction of aromatic aldehydes, ortho-aminophenols, and dialkylphosphites in the presence of a low catalytic amount of citric, malic, tartaric, and oxalic acids as a natural, bi-functional, and highly stable catalyst is described, the obtained products were characterized by elemental analyses, molar conductance, magnetic susceptibility, FTIR, Uv-Vis spectral data, NMR-C, NMR-H, and NMR-P analyses.

Keywords: α-aminophosphonates, aminophenols, natural acids, aqueous media, Kabachnik-Fields reaction

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Authors: Chongyang Ye, Rong Liu

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Elastic compression stockings (ECSs) have been widely applied in prophylaxis and treatment of chronic venous insufficiency of lower extremities. The medical function of ECS is to improve venous return and increase muscular pumping action to facilitate blood circulation, which is largely determined by the complex interaction between the ECS and lower limb tissues. Understanding the mechanical transmission of ECS along the skin surface, deeper tissues, and vascular system is essential to assess the effectiveness of the ECSs. In this study, a three-dimensional (3D) finite element (FE) model of the leg-ECS system integrated with a 3D fluid-solid interaction (FSI) model of the leg-vein system was constructed to analyze the biomechanical properties of veins and soft tissues under different ECS compression. The Magnetic Resonance Imaging (MRI) of the human leg was divided into three regions, including soft tissues, bones (tibia and fibula) and veins (peroneal vein, great saphenous vein, and small saphenous vein). The ECSs with pressure ranges from 15 to 26 mmHg (Classes I and II) were adopted in the developed FE-FSI model. The soft tissue was assumed as a Neo-Hookean hyperelastic model with the fixed bones, and the ECSs were regarded as an orthotropic elastic shell. The interfacial pressure and stress transmission were simulated by the FE model, and venous hemodynamics properties were simulated by the FSI model. The experimental validation indicated that the simulated interfacial pressure distributions were in accordance with the pressure measurement results. The developed model can be used to predict interfacial pressure, stress transmission, and venous hemodynamics exerted by ECSs and optimize the structure and materials properties of ECSs design, thus improving the efficiency of compression therapy.

Keywords: elastic compression stockings, fluid-solid interaction, tissue and vein properties, prediction

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Authors: Salam M. Elhafez, Ahmed A. Ashour, Naglaa M. Elhafez, Ghada M. Elhafez, Azza M. Abdelmohsen

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Patients suffering from gait disturbances are referred by having muscle group dysfunctions. There is a need for more studies investigating the contribution of muscle moments of the lower limb to the vertical ground reaction force using 3D gait analysis system. The purpose of this study was to investigate how the hip, knee and ankle moments in the sagittal plane contribute to the vertical ground reaction force in healthy subjects during normal speed of walking. Forty healthy male individuals volunteered to participate in this study. They were filmed using six high speed (120 Hz) Pro-Reflex Infrared cameras (Qualisys) while walking on an AMTI force platform. The data collected were the percentage contribution of the moments of the hip, knee and ankle joints in the sagittal plane at the instant of occurrence of the first peak, second peak, and the trough of the vertical ground reaction force. The results revealed that at the first peak of the ground reaction force (loading response), the highest contribution was generated from the knee extension moment, followed by the hip extension moment. Knee flexion and ankle plantar flexion moments produced high contribution to the trough of the ground reaction force (midstance) with approximately equal values. The second peak of the ground reaction force was mainly produced by the ankle plantar flexion moment. Conclusion: Hip and knee flexion and extension moments and ankle plantar flexion moment play important roles in the supporting phase of normal walking.

Keywords: gait analysis, ground reaction force, moment contribution, normal walking

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Authors: Zahra Neffah, Henda Kahalerras

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A numerical study is made in a parallel-plate porous channel subjected to an oscillating flow and an exothermic chemical reaction on its walls. The flow field in the porous region is modeled by the Darcy–Brinkman–Forchheimer model and the finite volume method is used to solve the governing equations. The effects of the modified Frank-Kamenetskii (FKm) and Damköhler (Dm) numbers, the amplitude of oscillation (A), and the Strouhal number (St) are examined. The main results show an increase of heat and mass transfer rates with A and St, and their decrease with FKm and Dm.

Keywords: chemical reaction, heat and mass transfer, oscillating flow, porous channel

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Authors: Esma Gizem Daskiran, Mehmet Mustafa Daskiran

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This paper investigates the effectiveness of two natural zeolites in reducing expansion of concrete due to alkali-silica reaction. These natural zeolites have different reactive silica content. Three aggregates; two natural sand and one crushed stone aggregate were used while preparing mortar bars in accordance with accelerated mortar bar test method, ASTM C1260. Performance of natural zeolites are compared by examining the expansions due to alkali silica reaction. Natural zeolites added to the mixtures at %10 and %20 replacement levels by weight of cement. Natural zeolite with high reactive silica content had better performance on reducing expansions due to ASR. In this research, using high reactive zeolite at %20 replacement level was effective in mitigating expansions.

Keywords: alkali silica reaction, natural zeolite, durability, expansion

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Authors: Nicolas Spitz, Nicolas Coniglio, Mohamed El Mansori, Alex Montagne, Sabeur Mezghani

Abstract:

Nowadays buildings' construction is performed by pouring concrete into molds referred to as formworks that are usually prefabricated metallic modules. Defects such as stripping may possibly form during the removal of the formwork if the interfacial bonding between the concrete and the formwork is high. A new pull-off tensile test was developed in our laboratory to simulate small-scale formwork removals. The concrete-to-formwork adherence force was measured on bare and coated formworks with different surface signatures. The used concrete was a mixture largely used on building sites and contains CEM I Portland cement and calcareous filler. The concrete surface appearance and the type of failures at the concrete-formwork interface have been investigated. The originality of this near-to-surface test was to compare the laboratory-measured adherence forces to the on-site observations. Based upon the small-scale laboratory test results, functional formwork specifications with low adherence to concrete was proposed in terms of superficial signature characteristics.

Keywords: concrete-formwork adherence, interfacial bonding, skin formwork functionality, small-scale pull-off tensile test

Procedia PDF Downloads 243

Authors: G. N. Maheshika, J. A. R. H. Wijerathna, S. H. P. Gunawardena

Abstract:

Feedstock with high free fatty acids (FFAs) content can be successfully employed for biodiesel synthesis once the high FFA content is reduced to the desired levels. In the present study, the applicability of ferric sulphate as the solid acid catalyst for esterification of FFA in used coconut oil was evaluated at varying catalyst concentration and methanol:oil molar ratios. 1.25, 2.5, 3.75 and 5.0% w/w Fe2(SO4)3 on oil basis was used at methanol:oil ratios of 3:1, 4.5:1, and 6:1 and at the reaction temperature of 60 0C. The FFA reduction increased with the increase in catalyst and methanol:oil molar ratios while the time requirement to reach the esterification equilibrium reduced. Satisfactory results for esterification could be obtained within a small reaction period in the presence of only a small amount of Fe2(SO4)3 catalyst concentration and at low reaction temperature, which then can be subjected for trans-esterification process. At the end of the considering reaction period the solid Fe2(SO4)3 catalyst could be separated from the reaction system. The economics of the Fe2(SO4)3 catalyzed esterification of high FFA content used coconut oil for biodiesel is at favorable conditions.

Keywords: biodiesel, esterification, ferric sulphate, Free fatty acids, used coconut oil

Procedia PDF Downloads 546

Authors: Fujio Akagi, Hiroaki Ito, Shin-Ichi Inage

Abstract:

The aim of this study is to develop a combustion model that can be applied uniformly to laminar and turbulent premixed flames while considering the effect of the Lewis number (Le). The model considers the effect of Le on the transport equations of the reaction progress, which varies with the chemical species and temperature. The distribution of the reaction progress variable is approximated by a hyperbolic tangent function, while the other distribution of the reaction progress variable is estimated using the approximated distribution and transport equation of the reaction progress variable considering the Le. The validity of the model was evaluated under the conditions of propane with Le > 1 and methane with Le = 1 (equivalence ratios of 0.5 and 1). The estimated results were found to be in good agreement with those of previous studies under all conditions. A method of introducing a turbulence model into this model is also described. It was confirmed that conventional turbulence models can be expressed as an approximate theory of this model in a unified manner.

Keywords: combustion model, laminar flame, Lewis number, turbulent flame

Procedia PDF Downloads 121