Search results for: chemical reaction

Authors: Kalyani Mer

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Hydrogen peroxide (H₂O₂) is one of the most efficient and commonly used oxidants in in-situ chemical oxidation (ISCO) of organic contaminants. In the present study, we investigated the activation of H₂O₂ by heavy metal (nickel and lead metal ions) loaded biochar for phenol degradation in an aqueous solution (concentration = 100 mg/L). It was found that H₂O₂ can be effectively activated by biochar, which produces hydroxyl (•OH) radicals owing to an increase in the formation of persistent free radicals (PFRs) on biochar surface. Ultrasound treated (30s duration) biochar, chemically activated by 30% phosphoric acid and functionalized by diethanolamine (DEA) was used for the adsorption of heavy metal ions from aqueous solutions. It was found that modified biochar could remove almost 60% of nickel in eight hours; however, for lead, the removal efficiency reached up to 95% for the same time duration. The heavy metal loaded biochar was further used for the degradation of phenol in the absence and presence of H₂O₂ (20 mM), within 4 hours of reaction time. The removal efficiency values for phenol in the presence of H₂O₂ were 80.3% and 61.9%, respectively, by modified biochar loaded with nickel and lead metal ions. These results suggested that the biochar loaded with nickel exhibits a better removal capacity towards phenol than the lead loaded biochar when used in H₂O₂ based oxidation systems. Meanwhile, control experiments were set in the absence of any activating biochar, and the removal efficiency was found to be 19.1% when only H₂O₂ was added in the reaction solution. Overall, the proposed approach serves a dual purpose of using biochar for heavy metal ion removal and treatment of organic contaminants by further using the metal loaded biochar for H₂O₂ activation in ISCO processes.

Keywords: biochar, ultrasound, heavy metals, in-situ chemical oxidation, chemical activation

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Authors: Nicolas Giraudo, Peter Thissen

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In this paper we bring up new aspects of the metal proton exchange reaction (MPER, also called early stage hydration): (1) its dependence of the number of protons consumed by the preferential exchanged cations on the pH value applied at the water/wollastonite interface and (2) strong anisotropic characteristics detected in atomic force microscopy (AFM) and low energy ion scattering spectroscopy measurements (LEIS). First we apply density functional theory (DFT) calculations to compare the kinetics of the reaction on different wollastonite surfaces, and combine it with ab initio thermodynamics to set up a model describing (1) the release of Ca in exchange with H coming from the water/wollastonite interface, (2) the dependence of the MPER on the chemical potential of protons. In the second part of the paper we carried out in-situ AFM and inductive coupled plasma atomic emission spectroscopy (ICP-OES) measurements in order to evaluate the predicted values. While a good agreement is found in the basic and neutral regime (pH values from 14-4), an increasing mismatch appears in the acidic regime (pH value lower 4). This is finally explained by non-equilibrium etching, dominating over the MPER in the very acidic regime.

Keywords: anisotropy, calcium silicate, cement, density functional theory, hydration

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Authors: Iftikhar Ahmad, Mohammad Islam

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Thermally exfoliated graphene nanomaterial was reinforced into Al2O3 ceramic and the nanocomposites were consolidated using rapid high-frequency induction heat sintering route. The resulting nanocomposites demonstrated higher mechanical properties due to efficient GNS incorporation and chemical interaction with the Al2O3 matrix grains. The enhancement in mechanical properties is attributed to (i) uniformly-dispersed GNS in the consolidated structure (ii) ability of GNS to decorate Al2O3 nanoparticles and (iii) strong GNS/Al2O3 chemical interaction during colloidal mixing and pullout/crack bridging toughening mechanisms during mechanical testing. The GNS/Al2O3 interaction during different processing stages was thoroughly examined by thermal and structural investigation of the interfacial area. The formation of an intermediate aluminum oxycarbide phase (Al2OC) via a confined carbothermal reduction reaction at the GNS/Al2O3 interface was observed using advanced electron microscopes. The GNS surface roughness improves GNS/Al2O3 mechanical locking and chemical compatibility. The sturdy interface phase facilitates efficient load transfer and delayed failure through impediment of crack propagation. The resulting nanocomposites, therefore, offer superior toughness.

Keywords: ceramics, nanocomposites, interfaces, nanostructures, electron microscopy, Al2O3

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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: Sarra Boughaba

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The α-aminophosphonates have received considerable attention in organic and medicinal chemistry because of their structural resemblance with α-amino acids. They are used as antitumor agents, anti-inflammatory and antibiotics. As a result, a number of procedures have been developed for their synthesis. However, many of these methods suffer from some disadvantages such as long reaction times, environmental pollution caused by utilization of organic solvents, and expensive catalyst. On the other hand, thiazole components, particularly 2-aminothiazole is an important class of heterocyclic compounds. They appear in the structure of natural products and biologically actives compounds, thiamine (vitamin-B), and some antibiotics drugs (penicillin, micrococcin). In the past few years, heteropolyacids have received great attention as environmentally benign catalysts for organic synthetic processes, they possess unique physicochemical properties, such as super-acidity, high thermal and chemical stability, ability to accept and release electrons and high proton mobility, and the possibility of varying their acidity and oxidizing potential. In this study, an efficient and eco-friendly process has been developed for the synthesis of α-aminophosphonates containing aminothiazole moiety via Kabachnik-Field reaction catalyzed by H₆P₂W₁₈O₆₂.14H₂O as reusable catalyst, by condensation of aromatic aldehydes, 2-aminothiazole and triethylphosphite under free conditions. The X-ray crystallographic data of obtained compounds were provided. The main advantages of our protocol include the absence of solvent in the reaction, easy work-up, short reaction time, atom-economy and reusability of catalyst without significant loss of its activity.

Keywords: aminophosphonates, green synthesis, H₆P₂W₁₈O₆₂.14H₂O catalyst, x-ray study

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Authors: Peter Thissen

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In this work, we report about the influence of the chemical potential of water on the carbonation reaction of wollastonite (CaSiO3) as model surface of cement and concrete. Total energy calculations based on density functional theory (DFT) combined with kinetic barrier predictions based on nudge elastic band (NEB) method show that the exposure of the water-free wollastonite surface to CO2 results in a barrier-less carbonation. CO2 reacts with the surface oxygen and forms carbonate (CO32-) complexes together with a major reconstruction of the surface. The reaction comes to a standstill after one carbonate monolayer has been formed. In case one water monolayer is covering the wollastonite surface, the carbonation is no more barrier-less, yet ending in a localized monolayer. Covered with multilayers of water, the thermodynamic ground state of the wollastonite completely changes due to a metal-proton exchange reaction (MPER, also called early stage hydration) and Ca2+ ions are partially removed from solid phase into the H2O/wollastonite interface. Mobile Ca2+ react again with CO2 and form carbonate complexes, ending in a delocalized layer. By means of high resolution time-of-flight secondary-ion mass-spectroscopy images (ToF-SIMS), we confirm that hydration can lead to a partially delocalization of Ca2+ ions on wollastonite surfaces. Finally, we evaluate the impact of our model surface results by means of Low Energy Ion Scattering (LEIS) spectroscopy combined with careful discussion about the competing reactions of carbonation vs. hydration.

Keywords: Calcium-silicate, carbonation, hydration, metal-proton exchange reaction

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Authors: Min Chang Shin, Byung Hun Jeong, Jeong Sik Han, Jung Hoon Park

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In modern times, as flight speeds have increased due to improvements in aircraft and missile engine performance, thermal loads have also increased. Because of the friction heat of air flow with high speed on the surface of the vehicle, it is not easy to cool the superheat of the vehicle by the simple air cooling method. For this reason, a cooling method through endothermic heat is attracting attention by using a fuel that causes an endothermic reaction in a high-speed vehicle. There are two main ways of cooling the fuel through the endothermic reaction. The first is physical heat absorption. When the temperature rises, there is a sensible heat that accompanies it. The second is the heat of reaction corresponding to the chemical heat absorption, which absorbs heat during the fuel decomposes. Generally, since the decomposition reaction of the fuel proceeds at a high temperature, it does not achieve a great efficiency in cooling the high-speed flight body. However, when the catalyst is used, decomposition proceeds at a low temperature thereby increasing the cooling efficiency. However, when the catalyst is used as a powder, the catalyst enters the engine and damages the engine or the catalyst can deteriorate the performance due to the sintering. On the other hand, when used in the form of pellets, catalyst loss can be prevented. However, since the specific surface of pellet is small, the efficiency of the catalyst is low. And it can interfere with the flow of fuel, resulting in pressure loss and problems with fuel injection. In this study, we tried to maximize the performance of the catalyst by preparing a hollow fiber type pellet for zeolite ZSM-5, which has a higher amount of heat absorption, than other conventional pellets. The hollow fiber type pellet was prepared by phase inversion method. The hollow fiber type pellet has a finger-like pore and sponge-like pore. So it has a higher specific surface area than conventional pellets. The crystal structure of the prepared ZSM-5 catalyst was confirmed by XRD, and the characteristics of the catalyst were analyzed by TPD/TPR device. This study was conducted as part of the Basic Research Project (Pure-17-20) of Defense Acquisition Program Administration.

Keywords: catalyst, endothermic reaction, high-speed vehicle cooling, zeolite, ZSM-5

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Authors: Thanida Sritangthong, Suksun Amornraksa

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By-product upgrading is crucial in hydrocarbon industries as it can increase overall profit margin of the business. Microwave-assisted pyrolysis is relatively new technique which induces heat directly to raw materials. This results in a more energy saving and more energy-efficient process. It is also a promising method to enhance and accelerate chemical reactions, thus reducing the pyrolysis reaction time and increasing the quality of value-added products from different kinds of feedstocks. In this study, upgrading opportunity of fuel oil by-product from an olefins plant is investigated by means of microwave pyrolysis. The experiment was conducted in a lab-scale quartz reactor placed inside a 1,100 watts household microwave oven. Operating temperature was varied from 500 to 900C to observe the consequence on the quality of pyrolysis products. Several microwave receptors i.e. activated carbon, silicon carbide (SiC) and copper oxide (CuO) were used as a material to enhance the heating and reaction in the reactor. The effect of residence time was determined by adjusting flow rate of N2 carrier gas. The chemical composition and product yield were analyzed by using gas chromatography (GC) and gas chromatography/mass spectrometry (GC/MS). The results showed that hydrogen, methane, ethylene, and ethane were obtained as the main gaseous products from all operating temperatures while the main liquid products were alkane, cycloalkane and polycyclic aromatic groups. The results indicated that microwave pyrolysis has a potential to upgrade low value hydrocarbons to high value products.

Keywords: fuel oil, heavy hydrocarbons, microwave pyrolysis, pyrolysis

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Authors: Sarekha Woranuch, Rangrong Yoksan

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Chitosan is a derivative of chitin, which is a second most naturally abundant polysaccharide found in crab shells, shrimp shells, and squid pens. The applications of chitosan in pharmaceutical, cosmetics, food and packaging industries have been reported owing to its general recognition as safe, excellent biodegradability and biocompatibility, as well as ability to form films, membranes, gels, beads, fibers and particles. Nevertheless, chitosan is an amino polysaccharide consisting of strong inter- and intramolecular hydrogen bonds which limit its solubility in neutral pH water resulting in restricted utilization. Chemical modification is an alternative way to impede hydrogen bond formation. The objective of the present research is to improve water solubility and antioxidant activity of chitosan by grafting with ferulic acid. Ferulic acid was grafted onto chitosan at the C-2 position via a carbodiimide-mediated coupling reaction. Different mole ratios of chitosan to ferulic acid (i.e. 1.0:0.0, 1.0:0.5, 1.0:1.0, 1.0:1.5, 1.0:2.0, and 1.0:2.5) and various reaction temperatures (i.e. 40, 60, and 80 °C) were used. The reaction was performed at different times (i.e. 1.5, 3.0, 4.5, and 6.0 h). The obtained ferulic acid-grafted chitosan was characterized by FTIR and 1H NMR technique. The influences of ferulic acid on crystallinity, solubility and radical scavenging activity of chitosan were also investigated. Ferulic acid grafted chitosan was successfully synthesized as confirmed from (i) the appearance of FTIR absorption band at 1517 cm-1 belonging to C=C aromatic ring of ferulic acid and the increased C–H stretching band intensity and (ii) the appearance of proton signals at δ = 6.31-7.67 ppm ascribing to methine protons of ferulic acid. The condition in which the reaction temperature of 60°C, reaction time of 3 h and the mole ratio of chitosan to ferulic acid of 1:1 gave the highest ferulic acid substitution degree, i.e. 0.37. The resulting ferulic acid grafted chitosan was soluble in water (1.3 mg/mL) due to its reduced crystallinity as compared with chitosan and also exhibited 90% greater radical scavenging activity than chitosan. The result suggested the utilization of ferulic acid grafted chitosan as an antioxidant material.

Keywords: antioxidant property, chitosan, ferulic acid, grafting

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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: Swapnil A. Padvi, Dipak S. Dalal

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The chemistry of tetrazoles has been grown tremendously in the past few years because tetrazoles are important and useful class of heterocyclic compounds which have a widespread application such as anticancer, antimicrobial, analgesics, antibacterial, antifungal, antihypertensive, and anti-allergic drugs in medicinal chemistry. Furthermore, tetrazoles have application in material sciences as explosives, rocket propellants, and in information recording systems. In addition to this, they have a wide range of application in coordination chemistry as a ligand. Deep eutectic solvents (DES) have emerged over the current decade as a novel class of green reaction media and applied in various fields of sciences because of their unique physical and chemical properties similar to the ionic liquids such as low vapor pressure, non-volatility, high thermal stability and recyclability. In addition, the reactants of DES are cheaply available, low-toxic, and biodegradable, which makes them predominantly required for large-scale applications effectively in industrial production. Herein we report the [2+3] cycloaddition reaction of organic nitriles with sodium azide affords the corresponding 5-substituted 1H-tetrazoles in six different types of choline chloride based deep eutectic solvents under mild reaction condition. Choline chloride: ZnCl2 (1:2) showed the best results for the synthesis of 5-substituted 1 H-tetrazoles. This method reduces the disadvantages such as: the use of toxic metals and expensive reagents, drastic reaction conditions and the presence of dangerous hydrazoic acid. The approach provides environment-friendly, short reaction times, good to excellent yields; safe process and simple workup make this method an attractive and useful contribution to present green organic synthesis of 5-substituted-1H-tetrazoles. All synthesized compounds were characterized by IR, 1H NMR, 13C NMR and Mass spectroscopy. DES can be recovered and reused three times with very little loss in activity.

Keywords: click chemistry, choline chloride, green chemistry, deep eutectic solvent, tetrazoles

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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: Luke Andrighetto, Paul G. Stevenson, Luke C. Henderson, Jim Pearson, Xavier A. Conlan

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As pseudoephedrine, a common ingredient in cold and flu medications is closely monitored and restricted in Australia, alternative methods of accessing it are of interest. The impurities and by-products of every reaction step of pseudoephedrine/ephedrine and methamphetamine synthesis have been mapped in order to develop a chemical fingerprint based on synthetic route. Likewise, seized methamphetamine contains a combination of different cutting agents and starting materials. Therefore, in-silico optimised two-dimensional HPLC with DryLab® and OpenMS® software has been used to efficiently separate complex seizure samples. An excellent match between simulated and real separations was observed. Targeted separation of model compounds was completed with significantly reduced method development time. This study produced a two-dimensional separation regime that offers unprecedented separation power (separation space) while maintaining a rapid analysis time that is faster than those previously reported for gas chromatography, single dimension high performance liquid chromatography or capillary electrophoresis.

Keywords: chemical fingerprint, ephedrine, methamphetamine, two-dimensional HPLC

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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: Wenyu Guo, Malachy O’Rourke, Mark Bowkett, Michael Gilchrist

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Many devices for real-time monitoring of surface water have been developed in the past few years to provide early warning of pollutions and so to decrease the risk of environmental pollution efficiently. One of the most common methodologies used in the detection system is a colorimetric process, in which a container with fixed volume is filled with target ions and reagents to combine a colorimetric dye. The colorimetric ions can sensitively absorb a specific-wavelength radiation beam, and its absorbance rate is proportional to the concentration of the fully developed product, indicating the concentration of target nutrients in the pre-mixed water samples. In order to achieve precise and rapid detection effect, channels with dimensions in the order of micrometers, i.e., microfluidic systems have been developed and introduced into these diagnostics studies. Microfluidics technology largely reduces the surface to volume ratios and decrease the samples/reagents consumption significantly. However, species transport in such miniaturized channels is limited by the low Reynolds numbers in the regimes. Thus, the flow is extremely laminar state, and diffusion is the dominant mass transport process all over the regimes of the microfluidic channels. The objective of this present work has been to analyse the mixing effect and chemistry kinetics in a stop-flow microfluidic device measuring Nitride concentrations in fresh water samples. In order to improve the temporal resolution of the Nitride microfluidic sensor, we have used computational fluid dynamics to investigate the influence that the effectiveness of the mixing process between the sample and reagent within a microfluidic device exerts on the time to completion of the resulting chemical reaction. This computational approach has been complemented by physical experiments. The kinetics of the Griess reaction involving the conversion of sulphanilic acid to a diazonium salt by reaction with nitrite in acidic solution is set in the Laminar Finite-rate chemical reaction in the model. Initially, a methodology was developed to assess the degree of mixing of the sample and reagent within the device. This enabled different designs of the mixing channel to be compared, such as straight, square wave and serpentine geometries. Thereafter, the time to completion of the Griess reaction within a straight mixing channel device was modeled and the reaction time validated with experimental data. Further simulations have been done to compare the reaction time to effective mixing within straight, square wave and serpentine geometries. Results show that square wave channels can significantly improve the mixing effect and provides a low standard deviations of the concentrations of nitride and reagent, while for straight channel microfluidic patterns the corresponding values are 2-3 orders of magnitude greater, and consequently are less efficiently mixed. This has allowed us to design novel channel patterns of micro-mixers with more effective mixing that can be used to detect and monitor levels of nutrients present in water samples, in particular, Nitride. Future generations of water quality monitoring and diagnostic devices will easily exploit this technology.

Keywords: nitride detection, computational fluid dynamics, chemical kinetics, mixing effect

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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: Nisha Dhariwal, Anupama Sharma

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The synthesis of cellulose nanofibrils quaternized with 3‐chloro‐2‐hydroxypropyltrimethylammonium chloride (CHPTAC) in NaOH/urea aqueous solution has been reported. Xylenol Orange (XO) has been used as an indicator for selective detection of Sn (II) ions, by its immobilization on quaternized cellulose membrane. The effects of pH, reagent concentration and reaction time on the immobilization of XO have also been studied. The linear response, limit of detection, and interference of other metal ions have also been studied and no significant interference has been observed. The optical chemical sensor displayed good durability and short response time with negligible leaching of the reagent.

Keywords: cellulose, chemical sensor, heavy metal ions, indicator immobilization

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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: Anthony R. Hassan, Jacob A. Gbadeyan

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In this paper, the analysis of a reactive hydromagnetic Poiseuille fluid flow under each of sensitized, Arrhenius and bimolecular chemical kinetics through a channel in the presence of heat source is carried out. An exothermic reaction is assumed while the concentration of the material is neglected. Adomian Decomposition Method (ADM) together with Pade Approximation is used to obtain the solutions of the governing nonlinear non – dimensional differential equations. Effects of various physical parameters on the velocity and temperature fields of the fluid flow are investigated. The entropy generation analysis and the conditions for thermal criticality are also presented.

Keywords: chemical kinetics, entropy generation, thermal criticality, adomian decomposition method (ADM) and pade approximation

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

Abstract:

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: Ulugbek Azimov, Nearchos Stylianidis, Nobuyuki Kawahara, Eiji Tomita

Abstract:

A chemical kinetics and computational fluid-dynamics (CFD) analysis was performed to evaluate the combustion of syngas derived from biomass and coke-oven solid feedstock in a micro-pilot ignited supercharged dual-fuel engine under lean conditions. For this analysis, a new reduced syngas chemical kinetics mechanism was constructed and validated by comparing the ignition delay and laminar flame speed data with those obtained from experiments and other detail chemical kinetics mechanisms available in the literature. The reaction sensitivity analysis was conducted for ignition delay at elevated pressures in order to identify important chemical reactions that govern the combustion process. The chemical kinetics of NOx formation was analyzed for H2/CO/CO2/CH4 syngas mixtures by using counter flow burner and premixed laminar flame speed reactor models. The new mechanism showed a very good agreement with experimental measurements and accurately reproduced the effect of pressure, temperature and equivalence ratio on NOx formation. In order to identify the species important for NOx formation, a sensitivity analysis was conducted for pressures 4 bar, 10 bar and 16 bar and preheat temperature 300 K. The results show that the NOx formation is driven mostly by hydrogen based species while other species, such as N2, CO2 and CH4, have also important effects on combustion. Finally, the new mechanism was used in a multidimensional CFD simulation to predict the combustion of syngas in a micro-pilot-ignited supercharged dual-fuel engine and results were compared with experiments. The mechanism showed the closest prediction of the in-cylinder pressure and the rate of heat release (ROHR).

Keywords: syngas, chemical kinetics mechanism, internal combustion engine, NOx formation

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Authors: Pradeepa Teegala, Ramreddy Chetteti

Abstract:

This work emphasizes the effects of heat generation/absorption and Joule heating on chemically reacting micropolar fluid flow over a truncated cone with convective boundary condition. For this complex fluid flow problem, the similarity solution does not exist and hence using non-similarity transformations, the governing fluid flow equations along with related boundary conditions are transformed into a set of non-dimensional partial differential equations. Several authors have applied the spectral quasi-linearization method to solve the ordinary differential equations, but here the resulting nonlinear partial differential equations are solved for non-similarity solution by using a recently developed method called the spectral quasi-linearization method (SQLM). Comparison with previously published work on special cases of the problem is performed and found to be in excellent agreement. The influence of pertinent parameters namely Biot number, Joule heating, heat generation/absorption, chemical reaction, micropolar and magnetic field on physical quantities of the flow are displayed through graphs and the salient features are explored in detail. Further, the results are analyzed by comparing with two special cases, namely, vertical plate and full cone wherever possible.

Keywords: chemical reaction, convective boundary condition, joule heating, micropolar fluid, spectral quasilinearization method

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Authors: S. Said, Asmaa A. Abdulrahman

Abstract:

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: N. Naga Subrahmanyeswara Rao, Parag Arvind Deshpande

Abstract:

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: Zhenzhong Yang

Abstract:

Herbal medicines are important supplements to chemical drugs and usually consist of a complex mixture of constituents. The current quality control strategy of herbal medicines is mainly based on chemical markers, which largely failed to owe to the markers, not reflecting the herbal medicines’ multiple mechanisms of action. Herein, a bioactive chemical markers based strategy was proposed and applied to the quality assessment and control of herbal medicines. This strategy mainly includes the comprehensive chemical characterization of herbal medicines, bioactive chemical markers identification, and related quantitative analysis methods development. As a proof-of-concept, this strategy was applied to a Panax notoginseng derived herbal medicine. The bioactive chemical markers based strategy offers a rational approach for quality assessment and control of herbal medicines.

Keywords: bioactive chemical markers, herbal medicines, quality assessment, quality control

Procedia PDF Downloads 179