Search results for: pozzolanic reaction

Authors: Iuliia Zarubiieva, Joyun Tseng, Vishwesh Kulkarni

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Recent researches has focused on nucleic acids as a substrate for designing biomolecular circuits for in situ monitoring and control. A common approach is to express them by a set of idealised abstract chemical reaction networks (ACRNs). Here, we present new results on how abstract chemical reactions, viz., catalysis, annihilation and degradation, can be used to implement circuit that accurately computes logarithm function using the method of Arithmetic-Geometric Mean (AGM), which has not been previously used in conjunction with ACRNs.

Keywords: chemical reaction networks, ratio computation, stability, robustness

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Authors: Samir Hmaimou, Marouane Ait Lahcen, Mohamed Adardour, Mohamed Maatallah, Abdesselam Baouid

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The stereoisomers (E)-2,2-dimethyl-4-(4-subsitutedstyryl)-2,3-dihydro-1H-[1,5]-benzodiazepine 3(a-d) were synthesized via the condensation reaction of 2,2,3 4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine (BZD) 1 with the benzaldehyde derivatives 2(a-d) in polar protic solvent as ethanol. The chemical structure of the prepared products was confirmed by NMR (¹H and ¹³C), HRMS, and X-ray analysis of the crystal structure 3d. The condensation reaction was examined using DFT calculations at the theoretical level of B3LYP/6-311G(d,p). Frontier molecular orbital analysis shows that the most favorable interaction is between the HOMO of BZD 1 and the LUMO of 2(a-d). On the other hand, the calculation of the global reactivity indices (softness, hardness, and chemical potential) confirmed that benzodiazepine BDZ 1 act as a nucleophile, whereas the aldehyde derivatives 2(a-d) play the role of electrophile. Furthermore, we identified each reagent's reactive sites by the measurement of the reactivity indices to explain the experimentally observed regioselectivity, using Fukui local reactivity descriptors. A one-step mechanism reaction and order 2 water elimination were investigated. We also looked at how the electron-withdrawing groups (EWG) of various aldehydes affected the reaction's mechanism and the stability of products 3(a-d).

Keywords: benzodiazepine, DFT calculations, crystal structure, regioselective, condensation Reaction

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Authors: Chandrashekar, R. T. Radhika, B. M. Venkatesha, S. Ananda, Shivalingegowda, T. S. Shashikumar, H. Ramachandra

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The kinetics of the oxidation of amitriptyline (AT) by sodium N-bromotoluene sulphonamide (C₆H₅SO₂NBrNa) has been studied in an acidic buffer medium of pH 1.2 at 303 K. The oxidation reaction of AT was followed spectrophotometrically at maximum wavelength, 410 nm. The reaction rate shows a first order dependence each on concentration of AT and concentration of sodium N-bromotoluene sulphonamide. The reaction also shows an inverse fractional order dependence at low or high concentration of HCl. The dielectric constant of the solvent shows negative effect on the rate of reaction. The addition of halide ions and the reduction product of BAT have no significant effect on the rate. The rate is unchanged with the variation in the ionic strength (NaClO₄) of the medium. Addition of reaction mixtures to be aqueous acrylamide solution did not initiate polymerization, indicating the absence of free radical species. The stoichiometry of the reaction was found to be 1:1 and oxidation product of AT is identified. The Michaelis-Menton type of kinetics has been proposed. The CH₃C₆H₅SO₂NHBr has been assumed to be the reactive oxidizing species. Thermodynamical parameters were computed by studying the reactions at different temperatures. A mechanism consistent with observed kinetics is presented.

Keywords: amitriptyline, bromamine-T, kinetics, oxidation

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Authors: Burcu Kiren, Alattin CAkan, Nezihe Ayas

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Hydrogen will be arguably the best fuel in the future as it is the most abundant element in the universe. Hydrogen, as a fuel, is notably environmentally benign, sustainable and has high energy content compared to other sources of energy. It can be generated from both conventional and renewable sources. The hydrolysis reaction of metal hydrides provides an option for hydrogen production in the presence of a catalyst. In this study, Ni/dolomite catalyst was synthesized by the wet impregnation method for hydrogen production by hydrolysis reaction of sodium borohydride (NaBH4). Besides, the synthesized catalysts characterizations were examined by means of thermogravimetric analysis (TGA), Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), Brunauer –Emmett – Teller (BET) and scanning electron microscopy (SEM). The influence of reaction temperature (25-75 °C), reaction time (15-60 min.), amount of catalyst (50-250 mg) and active metal loading ratio (20,30,40 wt.%) were investigated. The catalyst prepared with 30 wt.% Ni was noted as the most suitable catalyst, achieving of 35.18% H₂ and hydrogen production rate of 19.23 mL/gcat.min at 25 °C at reaction conditions of 5 mL of 0.25 M NaOH and 100 mg NaBH₄, 100 mg Ni/dolomite.

Keywords: sodium borohydride, hydrolysis, catalyst, Ni/dolomite, hydrogen

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Authors: André Luis Lima de Oliveira, Vera Lúcia Viana do Nascimento, Victória Maura Silva Bermudez, Mauricio Nunes Kleinberg, João Carlos da Costa Assunção, José Osvaldo Beserra Carioca

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The objective of this study was to synthesize a triglyceride with high content of unsaturated fatty acids from salmon oil (Salmo salar L.) by esterification with glycerol catalyzed dealuminized zeolite. A kinetic study was conducted to determine the reaction order and the activation energy. A statistical study was conducted to determine optimal reaction conditions. Initially, the crude oil was refined salmon physically and chemically. The crude oil was hydrolyzed and unsaturated free fatty acids were separated by urea complexation method. An experimental project to verify the parameters (temperature, glycerin and catalyst) with the greatest impact on the reaction was developed. In experiments aliquots were taken at predetermined times to measure the amount of free fatty acids. Pareto, surface, contour and hub graphs were used to determine the factors that maximized the reaction. According to the graphs the best reaction conditions were: temperature 80 ° C, the proportion glycerine/oil 5: 1 and 1% of catalyst. The kinetic data showed that the system was compatible with a second-order reaction. After analyzing the rate constant versus temperature charts a value of 85.31 kJ/mol was obtained for the reaction activation energy.

Keywords: esterification, kinect, oil, salmon

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Authors: L. Parisi

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In this research work, neural networks were applied to classify two types of hip joint implants based on the relative hip joint implant side speed and three components of each ground reaction force. The condition of walking gait at normal velocity was used and carried out with each of the two hip joint implants assessed. Ground reaction forces’ kinetic temporal changes were considered in the first approach followed but discarded in the second one. Ground reaction force components were obtained from eighteen patients under such gait condition, half of which had a hip implant type I-II, whilst the other half had the hip implant, defined as type III by Orthoload®. After pre-processing raw gait kinetic data and selecting the time frames needed for the analysis, the ground reaction force components were used to train a MLP neural network, which learnt to distinguish the two hip joint implants in the abovementioned condition. Further to training, unknown hip implant side and ground reaction force components were presented to the neural networks, which assigned those features into the right class with a reasonably high accuracy for the hip implant type I-II and the type III. The results suggest that neural networks could be successfully applied in the performance assessment of hip joint implants.

Keywords: kinemic gait data, neural networks, hip joint implant, hip arthroplasty, rehabilitation engineering

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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: 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: 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: 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: 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: 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: Binyamien Rasoul

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Portland cement is one of the most widely used construction materials in the world today; however, manufacture of ordinary Portland cement (OPC) emission significant amount of CO2 resulting environmental impact. On the other hand, rice husk ash (RHA), which is produce as by product material is generally considered to be an environmental issue as a waste material. This material (RHA) consists of non-crystalline silicon dioxide with high specific surface area and high pozzolanic reactivity. These RHA properties can demonstrate a significant influence in improving the mechanical and durability properties of mortar and concrete. Furthermore, rice husk ash can provide a cost effective and give concrete more sustainability. In this paper, chemical composition, reactive silica and fineness effect was assessed by examining five different types of RHA. Mortars and concrete specimens were molded with 5% to 50% of ash, replacing the Portland cement, and measured their compressive and tensile strength behavior. Beyond it, another two parameters had been considered: the durability of concrete blended RHA, and effect of temperature on the transformed of amorphous structure to crystalline form. To obtain the rice husk ash properties, these different types were subjected to X-Ray fluorescence to determine the chemical composition, while pozzolanic activity obtained by using X-Ray diffraction test. On the other hand, finesses and specific surface area were obtained by used Malvern Mastersizer 2000 test. The measured parameters properties of fresh mortar and concrete obtained by used flow table and slump test. While, for hardened mortar and concrete the compressive and tensile strength determined pulse the chloride ions penetration for concrete using NT Build 492 (Nord Test) – non-steady state migration test (RMT Test). The obtained test results indicated that RHA can be used as a cement replacement material in concrete with considerable proportion up to 50% percentages without compromising concrete strength. The use of RHA in the concrete as blending materials improved the different characteristics of the concrete product. The paper concludes that to exhibits a good compressive strength of OPC mortar or concrete with increase RHA replacement ratio rice husk ash should be consist of high silica content with high pozzolanic activity. Furthermore, with high amount of carbon content (12%) could be improve the strength of concrete when the silica structure is totally amorphous. As well RHA with high amount of crystalline form (25%) can be used as cement replacement when the silica content over 90%. The workability and strength of concrete increased by used of superplasticizer and it depends on the silica structure and carbon content. This study therefore is an investigation of the effect of partially replacing Ordinary Portland cement (OPC) with Rice hush Ash (RHA) on the mechanical properties and durability of concrete. This paper gives satisfactory results to use RHA in sustainable construction in order to reduce the carbon footprint associated with cement industry.

Keywords: OPC, ordinary Portland cement, RHA rice husk ash, W/B water to binder ratio, CO2, carbon dioxide

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Authors: J. E. Oti, J. M. Kinuthia, R. Robinson, P. Davies

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This work reports the potential of using Palm Kernel (PK) ash and shell as a partial substitute for Portland Cement (PC) and coarse aggregate in the development of mortar and concrete. PK ash and shell are agro-waste materials from palm oil mills, the disposal of PK ash and shell is an environmental problem of concern. The PK ash has pozzolanic properties that enables it as a partial replacement for cement and also plays an important role in the strength and durability of concrete, its use in concrete will alleviate the increasing challenges of scarcity and high cost of cement. In order to investigate the PC replacement potential of PK ash, three types of PK ash were produced at varying temperature (350-750 degrees) and they were used to replace up to 50% PC. The PK shell was used to replace up to 100% coarse aggregate in order to study its aggregate replacement potential. The testing programme included material characterisation, the determination of compressive strength, tensile splitting strength and chemical durability in aggressive sulfate-bearing exposure conditions. The 90 day compressive results showed a significant strength gain (up to 26.2 N/mm2). The Portland cement and conventional coarse aggregate has significantly higher influence in the strength gain compared to the equivalent PK ash and PK shell. The chemical durability results demonstrated that after a prolonged period of exposure, significant strength losses in all the concretes were observed. This phenomenon is explained, due to lower change in concrete morphology and inhibition of reaction species and the final disruption of the aggregate cement paste matrix.

Keywords: sustainability, concrete, mortar, palm kernel shell, compressive strength, consistency

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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: 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: 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

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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

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