Search results for: simple reaction time

Authors: Srijitra Khanpakdee, Teera Butburee, Jung-Ho Yun, Miaoqiang Lyu, Supphasin Thaweesak, Piangjai Peerakiatkhajohn

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The synthesis of titanium dioxide (TiO₂) nanorods (NRs) on fluorine-doped tin oxide (FTO) glass via hydrothermal methods was investigated to determine the optimal reaction time for enhanced photocatalytic and optical performance. Reaction times of 4, 6, and 8 hours were studied. Characterization through SEM, UV-vis, XRD, FTIR, Raman spectroscopy and photoelectrochemical (PEC) techniques revealed significant differences in the properties of the TiO₂ NRs based on the reaction duration. XRD and Raman spectroscopy analysis confirmed the formation of the rutile phase of TiO₂. As photoanodes in PEC cells, TiO₂ NRs synthesized for 4 hours exhibited the best photocatalytic activity, with the highest photocurrent density and superior charge transport properties, attributed to their densely packed vertical structure. Longer reaction times resulted in less optimal morphological and photoelectrochemical characteristics. The bandgap of the TiO₂ NRs remained consistent around 3.06 eV, with only slight variations observed. This study highlights the critical role of reaction time in hydrothermal synthesis, identifying 4 hours as the optimal duration for producing TiO₂ NRs with superior photoelectrochemical performance. These findings provide valuable insights for optimizing TiO₂-based materials for solar energy conversion and renewable energy applications.

Keywords: titanium dioxide, nanorods, hydrothermal, photocatalytic, photoelectrochemical

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Authors: Mustafa Yorgancılar, Emine Atalay, Necdet Akgün, Ali Topal

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In this study, polymerase chain reaction based Inter-simple sequence repeat (ISSR) from DNA fingerprinting techniques were used to investigate the genetic relationships among barley crossbreed genotypes in Turkey. It is important that selection based on the genetic base in breeding programs via ISSR, in terms of breeding time. 14 ISSR primers generated a total of 97 bands, of which 81 (83.35%) were polymorphic. The highest total resolution power (RP) value was obtained from the F2 (0.53) and M16 (0.51) primers. According to the ISSR result, the genetic similarity index changed between 0.64–095; Lane 3 with Line 6 genotypes were the closest, while Line 36 were the most distant ones. The ISSR markers were found to be promising for assessing genetic diversity in barley crossbreed genotypes.

Keywords: barley, crossbreed, genetic similarity, ISSR

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Authors: Hassan Al Salman, Ahmed Al Ghafli

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In this study we consider a nonlinear in time finite element approximation of a reaction diffusion system of lambda-omega type. We use a fixed point theorem to prove existence of the approximations. Then, we derive some essential stability estimates and discuss the uniqueness of the approximations. Also, we prove an optimal error bound in time for d=1, 2 and 3 space dimensions. Finally, we present some numerical experiments to verify the theoretical results.

Keywords: reaction diffusion system, finite element approximation, fixed point theorem, an optimal error bound

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Authors: Sarai Alvarado Pineda, Ricardo Maldonado Soto

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The acquisition of Verb Particle Constructions is a challenge for Spanish speakers learning English. The acquisition is particularly difficult for speakers of languages with no verb particle constructions. The purpose of the current study is to define the procedural steps in the acquisition of constructions with the particle on. There are three outstanding meanings for the particle on; Surface: The movie is based on a true story, Activation: John turn on the light, Continuity: The band played on all night. The central aim of this study is to measure how Mexican Spanish participants respond to both the three meanings mentioned above and the degree of meaning transparency/opacity of on verb particle constructions. Forty Mexican Spanish learners of English (20 basic and 20 advanced) are compared against a control group of 20 American native English speakers through a reaction time test (PsychoPy2 2015). The participants were asked to discriminate 90 items based on their knowledge of these constructions. There are 30 items per meaning divided into two groups of transparent and opaque meaning. Results revealed three major findings: Advanced students have a reaction time similar to that of native speakers (advanced 4.5s versus native 3.7s), while students with a lower level of English proficiency, show a high reaction time (7s). Likewise, there is a shorter reaction time in constructions with lower opacity in the three groups of participants, with differences between each level (basic 6.7s, advanced 4.3s, and native 3.4s). Finally, a difference in reaction time can be identified according to the meaning provided by the construction. The reaction time for the activation category (5.27s) is greater than continuity (5.04s), and this category is also slower than the surface (4.94s). The study shows that the level of sensitivity of English learners increases significantly aiming towards native speaker patterns as determined by the level of transparency of meaning of each construction as well as the degree of entrenchment of each constructional meaning.

Keywords: meaning of the particle, opacity, reaction time, verb particle constructions

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Authors: Mariam Alsharifi, Hussein Znad, Ming Ang

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Considering the environmental issues and the shortage in the conventional fossil fuel sources, biodiesel has gained a promising solution to shift away from fossil based fuel as one of the sustainable and renewable energy. It is synthesized by transesterification of vegetable oils or animal fats with alcohol (methanol or ethanol) in the presence of a catalyst. This study focuses on synthesizing a high efficient Li/TiO2 heterogeneous catalyst for biodiesel production from canola oil. In this work, lithium immobilized onto TiO2 by the simple impregnation method. The catalyst was evaluated by transesterification reaction in a batch reactor under moderate reaction conditions. To study the effect of Li concentrations, a series of LiNO3 concentrations (20, 30, 40 wt. %) at different calcination temperatures (450, 600, 750 ºC) were evaluated. The Li/TiO2 catalysts are characterized by several spectroscopic and analytical techniques such as XRD, FT-IR, BET, TG-DSC and FESEM. The optimum values of impregnated Lithium nitrate on TiO2 and calcination temperature are 30 wt. % and 600 ºC, respectively, along with a high conversion to be 98 %. The XRD study revealed that the insertion of Li improved the catalyst efficiency without any alteration in structure of TiO2 The best performance of the catalyst was achieved when using a methanol to oil ratio of 24:1, 5 wt. % of catalyst loading, at 65◦C reaction temperature for 3 hours of reaction time. Moreover, the experimental kinetic data were compatible with the pseudo-first order model and the activation energy was (39.366) kJ/mol. The synthesized catalyst Li/TiO2 was applied to trans- esterify used cooking oil and exhibited a 91.73% conversion. The prepared catalyst has shown a high catalytic activity to produce biodiesel from fresh and used oil within mild reaction conditions.

Keywords: biodiesel, canola oil, environment, heterogeneous catalyst, impregnation method, renewable energy, transesterification

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Authors: Aika Umemuro, Mitsuru Sato, Mizuki Narita, Saya Hori, Saya Sakurai, Tomomi Nakayama, Ayano Nakazawa, Toshihiro Ogura

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Mammography requires the detection of very small calcifications, and physicians search for microcalcifications by magnifying the images as they read them. The mouse is necessary to zoom in on the images, but this can be tiring and distracting when many images are read in a single day. Therefore, an image magnification system combining an eye-detector and a simple electroencephalograph (EEG) scanner was devised, and its operability was evaluated. Two experiments were conducted in this study: the measurement of eye-detection error using an eye-detector and the measurement of the time required for image magnification using a simple EEG scanner. Eye-detector validation showed that the mean distance of eye-detection error ranged from 0.64 cm to 2.17 cm, with an overall mean of 1.24 ± 0.81 cm for the observers. The results showed that the eye detection error was small enough for the magnified area of the mammographic image. The average time required for point magnification in the verification of the simple EEG scanner ranged from 5.85 to 16.73 seconds, and individual differences were observed. The reason for this may be that the size of the simple EEG scanner used was not adjustable, so it did not fit well for some subjects. The use of a simple EEG scanner with size adjustment would solve this problem. Therefore, the image magnification system using the eye-detector and the simple EEG scanner is useful.

Keywords: EEG scanner, eye-detector, mammography, observers

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Authors: Ali Nourollah, Mohsen Movahedinejad

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In this paper a new algorithm to generate random simple polygons from a given set of points in a two dimensional plane is designed. The proposed algorithm uses a genetic algorithm to generate polygons with few vertices. A new merge algorithm is presented which converts any two polygons into a simple polygon. This algorithm at first changes two polygons into a polygonal chain and then the polygonal chain is converted into a simple polygon. The process of converting a polygonal chain into a simple polygon is based on the removal of intersecting edges. The merge algorithm has the time complexity of O ((r+s) *l) where r and s are the size of merging polygons and l shows the number of intersecting edges removed from the polygonal chain. It will be shown that 1 < l < r+s. The experiments results show that the proposed algorithm has the ability to generate a great number of different simple polygons and has better performance in comparison to celebrated algorithms such as space partitioning and steady growth.

Keywords: Divide and conquer, genetic algorithm, merge polygons, Random simple polygon generation.

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Authors: Chayanoot Sangwichien, Taweesak Reungpeerakul, Kyaw Thu

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Oil palm mills in Southern Thailand produced a large amount of biomass solid wastes. Lignocellulose biomass is the main source for production of biofuel which can be combined or used as an alternative to fossil fuels. Biomass composed of three main constituents of cellulose, hemicellulose, and lignin. Thermochemical conversion process applied to produce biofuel from biomass. Pyrolysis of biomass is the best way to thermochemical conversion of biomass into pyrolytic products (bio-oil, gas, and char). Operating parameters play an important role to optimize the product yields from fast pyrolysis of biomass. This present work concerns with the modeling of reaction kinetics parameters for fast pyrolysis of empty fruit bunch in the fluidized bed reactor. A global kinetic model used to predict the product yields from fast pyrolysis of empty fruit bunch. The reaction temperature and vapor residence time parameters are mainly affected by product yields of EFB pyrolysis. The reaction temperature and vapor residence time parameters effects on empty fruit bunch pyrolysis are considered at the reaction temperature in the range of 450-500˚C and at a vapor residence time of 2 s, respectively. The optimum simulated bio-oil yield of 53 wt.% obtained at the reaction temperature and vapor residence time of 450˚C and 2 s, 500˚C and 1 s, respectively. The simulated data are in good agreement with the reported experimental data. These simulated data can be applied to the performance of experiment work for the fast pyrolysis of biomass.

Keywords: kinetics, empty fruit bunch, fast pyrolysis, modeling

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Authors: E. Moroydor Derun, P. Gurses, M. Yildirim, A. S. Kipcak, T. Ibroska, S. Piskin

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Due to their strong mechanical and thermal properties magnesium borates have a wide usage area such as ceramic industry, detergent production, friction reducing additive and grease production. In this study, microwave synthesis of magnesium borates from MgCl2.6H2O (Magnesium chloride hexahydrate), MgO (Magnesium oxide) and H3BO3 (Boric acid) for different reaction times is researched. X-ray Diffraction (XRD) and Fourier Transform Infrared (FT-IR) Spectroscopy are used to find out how the reaction time sways on the products. The superficial properties are investigated with Scanning Electron Microscopy (SEM). According to XRD analysis, the synthesized compounds are 00-041-1407 pdf coded Shabinite (Mg5(BO3)4Cl2(OH)5.4(H2O)) and 01-073-2158 pdf coded Karlite (Mg7(BO3)3(OH,Cl)5).

Keywords: magnesium borate, microwave synthesis, XRD, SEM

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Authors: Lise Paesen, Marielle Leijten

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People diagnosed with probable Alzheimer disease suffer from an impairment of their language capacities; a gradual impairment which affects both their spoken and written communication. Our study aims at characterising the language decline in DAT patients with the use of congeneric elicited writing tasks. Within these tasks, a descriptive text has to be written based upon images with which the participants are confronted. A randomised set of images allows us to present the participants with a different task on every encounter, thus allowing us to avoid a recognition effect in this iterative study. This method is a revision from previous studies, in which participants were presented with a larger picture depicting an entire scene. In order to create the randomised set of images, existing pictures were adapted following strict criteria (e.g. frequency, AoA, colour, ...). The resulting data set contained 50 images, belonging to several categories (vehicles, animals, humans, and objects). A pre-test was constructed to validate the created picture set; most images had been used before in spoken picture naming tasks. Hence the same reaction times ought to be triggered in the typed picture naming task. Once validated, the effectiveness of the descriptive tasks was assessed. First, the participants (n=60 students, n=40 healthy elderly) performed a typing task, which provided information about the typing speed of each individual. Secondly, two descriptive writing tasks were carried out, one simple and one complex. The simple task contains 4 images (1 animal, 2 objects, 1 vehicle) and only contains elements with high frequency, a young AoA (<6 years), and fast reaction times. Slow reaction times, a later AoA (≥ 6 years) and low frequency were criteria for the complex task. This task uses 6 images (2 animals, 1 human, 2 objects and 1 vehicle). The data were collected with the keystroke logging programme Inputlog. Keystroke logging tools log and time stamp keystroke activity to reconstruct and describe text production processes. The data were analysed using a selection of writing process and product variables, such as general writing process measures, detailed pause analysis, linguistic analysis, and text length. As a covariate, the intrapersonal interkey transition times from the typing task were taken into account. The pre-test indicated that the new images lead to similar or even faster reaction times compared to the original images. All the images were therefore used in the main study. The produced texts of the description tasks were significantly longer compared to previous studies, providing sufficient text and process data for analyses. Preliminary analysis shows that the amount of words produced differed significantly between the healthy elderly and the students, as did the mean length of production bursts, even though both groups needed the same time to produce their texts. However, the elderly took significantly more time to produce the complex task than the simple task. Nevertheless, the amount of words per minute remained comparable between simple and complex. The pauses within and before words varied, even when taking personal typing abilities (obtained by the typing task) into account.

Keywords: Alzheimer's disease, experimental design, language decline, writing process

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Authors: Velid Demir, Mesut Akgün

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The lanthanum and zinc oxide were synthesized and then loaded with 6 wt% over γ-Al₂O₃ using the wet impregnation method. The samples were calcined at 900 °C to ensure a coherent structure with high catalytic performance. Characterization of the catalysts was verified by X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FT-IR). The effect of catalysts on biodiesel content from jatropha oil was studied under supercritical conditions. The results showed that ZnO/γ-Al₂O₃ was the superior catalyst for jatropha oil with 98.05% biodiesel under reaction conditions of 7 min reaction time, 1:40 oil to methanol molar ratio, 6 wt% of catalyst loading, 90 bar of reaction pressure, and 300 °C of reaction temperature, compared to 95.50% with La₂O₃/γ-Al₂O₃ at the same parameters. For this study, ZnO/γ-Al₂O₃ was the most suitable catalyst due to performance and cost considerations.

Keywords: biodiesel, heterogeneous catalyst, jatropha oil, supercritical methanol, transesterification

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Authors: Lu Zhao, Nadir Farhi, Zoi Christoforou, Nadia Haddadou

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The safety test of deploying intelligent connected vehicles (ICVs) on the road network is a critical challenge. Road traffic network simulation can be used to test the functionality of ICVs, which is not only time-saving and less energy-consuming but also can create scenarios with car collisions. However, the relationship between different human driver behaviors and the car-collision occurrences has been not understood clearly; meanwhile, the procedure of car-collisions generation in the traffic numerical simulators is not fully integrated. In this paper, we propose an approach to identify specific driver profiles from real driven data; then, we replicate them in numerical traffic simulations with the purpose of generating inter-vehicular collisions. We proposed three profiles: (i) 'aggressive': short time-headway, (ii) 'inattentive': long reaction time, and (iii) 'normal' with intermediate values of reaction time and time-headway. These three driver profiles are extracted from the NGSIM dataset and simulated using the intelligent driver model (IDM), with an extension of reaction time. At last, the generation of inter-vehicular collisions is performed by varying the percentages of different profiles.

Keywords: vehicular collisions, human driving behavior, traffic modeling, car-following models, microscopic traffic simulation

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Authors: Doo Ki Lee, Kumaresh Selvakumar, Man Young Kim

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Catalytic combustion is an environmentally friendly technique to combust fuels in gas turbines. In this paper, the behavior of surface reaction rate on catalytic combustion is studied with respect to the heterogeneous oxidation of methane-air mixture in a catalytic reactor. Plug flow reactor (PFR), the simplified single catalytic channel assists in investigating the catalytic combustion phenomenon over the Pt catalyst by promoting the desired chemical reactions. The numerical simulation with multi-step elementary surface reactions is governed by the availability of free surface sites onto the catalytic surface and thereby, the catalytic combustion characteristics are demonstrated by examining the rate of the reaction for lean fuel mixture. Further, two different surface reaction mechanisms are adopted and compared for surface reaction rates to indicate the controlling heterogeneous reaction for better fuel conversion. The performance of platinum catalyst under heterogeneous reaction is analyzed under the same temperature condition, where the catalyst with the higher kinetic rate of reaction would have a maximum catalytic activity for enhanced methane catalytic combustion.

Keywords: catalytic combustion, heterogeneous reaction, plug flow reactor, surface reaction rate

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Authors: Samira Gharehkhani, Seyed Farid Seyed Shirazi, Abdolreza Gharehkhani, Hooman Yarmand, Ahmad Badarudin, Rushdan Ibrahim, Salim Newaz Kazi

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Nanocrystalline cellulose (NCC) were prepared by acid hydrolysis and ultrasound treatment of bleached Acacia mangium fibers. The obtained rod-shaped nanocrystals showed a uniform size. The results showed that NCC with high crystallinity can be obtained using 64 wt% sulfuric acid. The effect of synthesis condition was investigated. Different reaction times were examined to produce the NCC and the results revealed that an optimum reaction time has to be used for preparing the NCC. Morphological investigation was performed using the transmission electron microscopy (TEM). Fourier transform infrared (FTIR) spectroscopy and thermogravimetric analysis (TGA) were performed. X-ray diffraction (XRD) analysis revealed that the crystallinity increased with successive treatments. The NCC suspension was homogeneous and stable and no sedimentation was observed for a long time.

Keywords: acid hydrolysis, nanocrystalline cellulose, nano material, reaction time

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Authors: S. Haider, B. Bhushan

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Eye Gaze behaviour of individuals with and without intellectual disability are investigated in an eye tracking study in terms of sensitivity to Nonaccidental (NAPs) and Metric (MPs) shape properties. Total fixation time is used as an indirect measure of attention allocation. Studies have found Mean reaction times for non accidental properties (NAPs) to be shorter than for metric (MPs) when the MP and NAP differences were equalized. METHODS: Twenty-five individuals with intellectual disability (mild and moderate level of Mental Retardation) and twenty-seven normal individuals were compared on mean total fixation duration, accuracy level and mean reaction time for mild NAPs, extreme NAPs and metric properties of images. 2D images of cylinders were adapted and made into forced choice match-to-sample tasks. Tobii TX300 Eye Tracker was used to record total fixation duration and data obtained from the Areas of Interest (AOI). Variable trial duration (total reaction time of each participant) and fixed trail duration (data taken at each second from one to fifteen seconds) data were used for analyses. Both groups did not differ in terms of fixation times (fixed as well as variable) across any of the three image manipulations but differed in terms of reaction time and accuracy. Normal individuals had longer reaction time compared to individuals with intellectual disability across all types of images. Both the groups differed significantly on accuracy measure across all image types. Normal individuals performed better across all three types of images. Mild NAPs vs. Metric differences: There was significant difference between mild NAPs and metric properties of images in terms of reaction times. Mild NAPs images had significantly longer reaction time compared to metric for normal individuals but this difference was not found for individuals with intellectual disability. Mild NAPs images had significantly better accuracy level compared to metric for both the groups. In conclusion, type of image manipulations did not result in differences in attention allocation for individuals with and without intellectual disability. Mild Nonaccidental properties facilitate better accuracy level compared to metric in both the groups but this advantage is seen only for normal group in terms of mean reaction time.

Keywords: eye gaze fixations, eye movements, intellectual disability, stimulus properties

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Authors: N. Alhazmi

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Knowing the thermodynamics properties of hydrocarbons is vital when it comes to analyzing the related chemical reaction outcomes and understanding the reaction process, especially in terms of petrochemical industrial applications, combustions, and catalytic reactions. However, measuring the thermodynamics properties experimentally is time-consuming and costly. In this paper, Gaussian process regression (GPR) has been used to directly predict the main thermodynamic properties - standard enthalpy of formation, standard entropy, and heat capacity -for more than 360 cyclic and non-cyclic alkanes, alkenes, and alkynes. A simple workflow has been proposed that can be applied to directly predict the main properties of any hydrocarbon by knowing its descriptors and chemical structure and can be generalized to predict the main properties of any material. The model was evaluated by calculating the statistical error R², which was more than 0.9794 for all the predicted properties.

Keywords: thermodynamic, Gaussian process regression, hydrocarbons, regression, supervised learning, entropy, enthalpy, heat capacity

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Authors: Binyam Teferi

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In this paper, a theoretical analysis of blood flow in the presence of thermal radiation and chemical reaction under the influence of time dependent magnetic field intensity has been studied. The unsteady non linear partial differential equations of blood flow considers time dependent stretching velocity, the energy equation also accounts time dependent temperature of vessel wall, and concentration equation includes time dependent blood concentration. The governing non linear partial differential equations of motion, energy, and concentration are converted into ordinary differential equations using similarity transformations solved numerically by applying ode45. MATLAB code is used to analyze theoretical facts. The effect of physical parameters viz., permeability parameter, unsteadiness parameter, Prandtl number, Hartmann number, thermal radiation parameter, chemical reaction parameter, and Schmidt number on flow variables viz., velocity of blood flow in the vessel, temperature and concentration of blood has been analyzed and discussed graphically. From the simulation study, the following important results are obtained: velocity of blood flow increases with both increment of permeability and unsteadiness parameter. Temperature of the blood increases in vessel wall as Prandtl number and Hartmann number increases. Concentration of the blood decreases as time dependent chemical reaction parameter and Schmidt number increases.

Keywords: stretching velocity, similarity transformations, time dependent magnetic field intensity, thermal radiation, chemical reaction

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Authors: Allah Bakhsh Javid, Ali Mashayekh-Salehi, Fatemeh Davardoost

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This study presents the preparation, characterization and catalytic activity of a novel natural mineral-based catalyst for destructive adsorption of tetracycline (TTC) as water emerging compounds. Degradation potential of raw and calcined magnetite catalyst was evaluated at different experiments situations such as pH, catalyst dose, reaction time and pollutant concentration. Calcined magnetite attained greater catalytic potential than the raw ore in the degradation of tetracycline, around 69% versus 3% at reaction time of 30 min and TTC aqueous solution of 50 mg/L, respectively. Complete removal of TTC could be obtained using 2 g/L calcined nanoparticles at reaction time of 60 min. The removal of TTC increased with the increase in solution temperature. Accordingly, considering its abundance in nature together with its very high catalytic potential, calcined pyrite is a promising and reliable catalytic material for destructive decomposition for catalytic decomposition and mineralization of such pharmaceutical compounds as TTC in water and wastewater.

Keywords: catalytic degradation, tetracycline, pyrite, emerging pollutants

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Authors: Arnaldo G. de Oliveira, Jr, Matthieu Tubino

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The transesterification process of triglycerides with alcohols that occurs during the biodiesel synthesis causes continuous changes in several physical properties of the reaction mixture, such as refractive index, viscosity and density. Amongst them, density can be an useful parameter to monitor the reaction, in order to predict the composition of the reacting mixture and to verify the conversion of the oil into biodiesel. In this context, a system was constructed in order to continuously determine changes in the density of the reacting mixture containing soybean oil, methanol and sodium methoxide (30 % w/w solution in methanol), stirred at 620 rpm at room temperature (about 27 °C). A polyethylene pipe network connected to a peristaltic pump was used in order to collect the mixture and pump it through a coil fixed on the plate of an analytical balance. The collected mass values were used to trace a curve correlating the mass of the system to the reaction time. The density variation profile versus the time clearly shows three different steps: 1) the dispersion of methanol in oil causes a decrease in the system mass due to the lower alcohol density followed by stabilization; 2) the addition of the catalyst (sodium methoxide) causes a larger decrease in mass compared to the first step (dispersion of methanol in oil) because of the oil conversion into biodiesel; 3) the final stabilization, denoting the end of the reaction. This density variation profile provides information that was used to predict the composition of the mixture over the time and the reaction rate. The precise knowledge of the duration of the synthesis means saving time and resources on a scale production system. This kind of monitoring provides several interesting features such as continuous measurements without collecting aliquots.

Keywords: biodiesel, density measurements, online continuous monitoring, synthesis

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Authors: Kuheli Chakrabarty, Animesh Ghosh, Atanu Roy, Gourab Kanti Das

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Aldol reaction is an important class of carbon-carbon bond forming reactions. One of the popular ways to impose asymmetry in aldol reaction is the introduction of chiral auxiliary that binds the approaching reactants and create dissymmetry in the reaction environment, which finally evolves to enantiomeric excess in the aldol products. The last decade witnesses the usage of natural amino acids as chiral auxiliary to control the stereoselectivity in various carbon-carbon bond forming processes. In this context, L-proline was found to be an effective organocatalyst in asymmetric aldol additions. In last few decades the use of water as solvent or co-solvent in asymmetric organocatalytic reaction is increased sharply. Simple amino acids like L-proline does not catalyze asymmetric aldol reaction in aqueous medium not only that, In organic solvent medium high catalytic loading (~30 mol%) is required to achieve moderate to high asymmetric induction. In this context, huge efforts have been made to modify L-proline and 4-hydroxy-L-proline to prepare organocatalyst for aqueous medium asymmetric aldol reaction. Here, we report the result of our DFT calculations on asymmetric aldol reaction of benzaldehyde, p-NO2 benzaldehyde and t-butyraldehyde with a number of ketones using L-proline hydrazide as organocatalyst in wet solvent free condition. Gaussian 09 program package and Gauss View program were used for the present work. Geometry optimizations were performed using B3LYP hybrid functional and 6-31G(d,p) basis set. Transition structures were confirmed by hessian calculation and IRC calculation. As the reactions were carried out in solvent free condition, No solvent effect were studied theoretically. Present study has revealed for the first time, the direct involvement of two water molecules in the aldol transition structures. In the TS, the enamine and the aldehyde is connected through hydrogen bonding by the assistance of two intervening water molecules forming a supramolecular network. Formation of this type of supramolecular assembly is possible due to the presence of protonated -NH2 group in the L-proline hydrazide moiety, which is responsible for the favorable entropy contribution to the aldol reaction. It is also revealed from the present study that, water assisted TS is energetically more favorable than the TS without involving any water molecule. It can be concluded from this study that, insertion of polar group capable of hydrogen bond formation in the L-proline skeleton can lead to a favorable aldol reaction with significantly high enantiomeric excess in wet solvent free condition by reducing the activation barrier of this reaction.

Keywords: aldol reaction, DFT, organocatalysis, transition structure

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Authors: Zohreh Derikvand

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Nanoreactors Zr-MCM-41were prepared via the reaction of ZrOCl2, Fumed silica, sodium hydroxide and cethyltrimethyl ammonium bromide under hydrothermal condition. The prepared nanoreactors were characterized by FT-IR spectroscopy, X-ray diffraction (XRD), Scanning electron micrographs (SEM) and nitrogen adsorption-desorption. The XRD pattern of Zr-MCM-41 exhibits a high-intensity (100) and two low-intensity reflections (110 and 200) which are characteristic of hexagonal structure, exhibiting the long-range order and good textural uniformity of mesoporous structure. Based on the green chemistry approach, we report an efficient and environmentally benign protocol to study the catalytic activity of Zr-MCM-41 in the Biginelli type reactions initially. Nanoreactors Zr-MCM-41 were used as highly recoverable and reusable catalyst for synthesis of 3,4-dihydropyrimidin-2(1H)-one, octahydroquinazolinone, benzimidazolo-quinazolineone and 4,6-diarylpyrimidin-2(1H)-one. The methodology offers several advantages such as short reaction time, high yields and simple operation. The catalyst was active up to three cycles.

Keywords: Zr-MCM-41 nanoreactors, Biginelli like reactions, 3, 4-dihydropyrimidin-2(1H)-ones, ctahydroquinazolinones

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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: 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: 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: Teerapon Pirom, Ura Pancharoen

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Amoxicillin is an antibiotic which is widely used to treat various infections in both human beings and animals. However, when amoxicillin is released into the environment, it is a major problem. Amoxicillin causes bacterial resistance to these drugs and failure of treatment with antibiotics. Liquid membrane is of great interest as a promising method for the separation and recovery of the target ions from aqueous solutions due to the use of carriers for the transport mechanism, resulting in highly selectivity and rapid transportation of the desired metal ions. The simultaneous processes of extraction and stripping in a single unit operation of liquid membrane system are very interesting. Therefore, it is practical to apply liquid membrane, particularly the HFSLM for industrial applications as HFSLM is proved to be a separation process with lower capital and operating costs, low energy and extractant with long life time, high selectivity and high fluxes compared with solid membranes. It is a simple design amenable to scaling up for industrial applications. The extraction and recovery for (Amoxicillin) through the hollow fiber supported liquid membrane (HFSLM) using aliquat336 as a carrier were explored with the experimental data. The important variables affecting on transport of amoxicillin viz. extractant concentration and operating time were investigated. The highest AMOX- extraction percentages of 85.35 and Amoxicillin stripping of 80.04 were achieved with the best condition at 6 mmol/L [aliquat336] and operating time 100 min. The extraction reaction order (n) and the extraction reaction rate constant (kf) were found to be 1.00 and 0.0344 min-1, respectively.

Keywords: aliquat336, amoxicillin, HFSLM, kinetic

Procedia PDF Downloads 275

Authors: Mustafa Sertçelik, Hacali Necefoğlu, Turan Çalban, Soner Kuşlu

Abstract:

In this study, Chevreul’s salt was dissolved in ammonium chloride solutions. All experiments were performed in a batch reactor. The obtained results were optimized. Parameters used in the experiments were the reaction temperature, the ammonium chloride concentration, the reaction time and the solid-to-liquid ratio. The optimum conditions were determined by 2⁴ factorial experimental design method. The best values of four parameters were determined as based on the experiment results. After the evaluation of experiment results, all parameters were found as effective in experiment conditions selected. The optimum conditions on the maximum Chevreul’s salt dissolution were the ammonium chloride concentration 4.5 M, the reaction time 13.2 min., the reaction temperature 25 ^oC, and the solid-to-liquid ratio 9/80 g.mL^-1. The best dissolution yield in these conditions was 96.20%.

Keywords: Chevreul's salt, factorial experimental design method, ammonium chloride, dissolution, optimization

Procedia PDF Downloads 245

Authors: Ratna Dewi Kusumaningtyas, Riris Pristiyani, Heny Dewajani

Abstract:

Biodiesel is commonly produced via the two main routes, i.e. the transesterification of triglycerides and the esterification of free fatty acid (FFA) using short-chain alcohols. Both the two routes have drawback in term of the side product yielded during the reaction. Transesterification reaction of triglyceride results in glycerol as side product. On the other hand, FFA esterification brings in water as side product. Both glycerol and water in the biodiesel production are managed as waste. Hence, a separation process is necessary to obtain a high purity biodiesel. Meanwhile, separation processes is generally the most capital and energy intensive part in industrial process. Therefore, to reduce the separation process, it is essential to produce biodiesel via an alternative route eliminating glycerol or water side-products. In this work, biodiesel synthesis was performed using a glycerol-free process through chemical interesterification of jatropha oil with ethyl acetate in the presence on sodium acetate catalyst. By using this method, triacetine, which is known as fuel bio-additive, is yielded instead of glycerol. This research studied the effects of catalyst concentration on the jatropha oil interesterification process in the range of 0.5 – 1.25% w/w oil. The reaction temperature and molar ratio of oil to ethyl acetate were varied at 50, 60, and 70°C, and 1:6, 1:9, 1:15, 1:30, and 1:60, respectively. The reaction time was evaluated from 0 to 8 hours. It was revealed that the best yield was obtained with the catalyst concentration of 0.5%, reaction temperature of 70 °C, molar ratio of oil to ethyl acetate at 1:60, at 6 hours reaction time.

Keywords: biodiesel, interesterification, glycerol-free, triacetine, jatropha oil

Procedia PDF Downloads 425

Authors: F. A. F. da Ponte, J. Q. Malveira, I. A. Maciel, M. C. G. Albuquerque

Abstract:

In this work aviation, biofuel production was studied by fatty acids (C6 to C16) esterification. The process variables in heterogeneous catalysis were evaluated using an experimental design. Temperature and reaction time were the studied parameters, and the methyl esters content was the response of the experimental design. An ion exchange resin was used as a heterogeneous catalyst. The process optimization was carried out using response surface methodology (RSM) and polynomial model of second order. Results show that the most influential variables on the linear coefficient of each effect studied were temperature and reaction time. The best result of methyl esters conversion in the experimental design was under the conditions: 10% wt of catalyst; 100 °C and 4 hours of reaction. The best-achieved conversion was 96.5% wt of biofuel.

Keywords: esterification, ion-exchange resins, response surface methodology, biofuel

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Authors: Sang-Woo Han, Jong-Shik Shin

Abstract:

w-Transaminase (w-TA) is broadly used for synthesizing chiral amines with a high enantiopurity. However, the reaction mechanism of w-TA has been not well studied, contrary to a-transaminase (a-TA) such as AspTA. Here, we propose in silico model on the reaction mechanism of w-TA. Based on the modeling results which showed large free energy gaps between external aldimine and quinonoid on deamination (or ketimine and quinonoid on amination), withdrawal of Ca-H seemed as a critical step which determines the reaction rate on both amination and deamination reactions, which is consistent with previous researches. Hyperconjugation was also observed in both external aldimine and ketimine which weakens Ca-H bond to elevate Ca-H abstraction.

Keywords: computational modeling, reaction intermediates, w-transaminase, in silico model

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Authors: Shangerganesh Lingeshwaran

Abstract:

In this presentation, we have performed numerical simulations for a reaction-diffusion equation with various nonlinear density-dependent diffusion operators and proliferation functions. The mathematical model represented by parabolic partial differential equation is considered to study the invasion of gliomas (the most common type of brain tumors) and to describe the growth of cancer cells and response to their treatment. The unknown quantity of the given reaction-diffusion equation is the density of cancer cells and the mathematical model based on the proliferation and migration of glioma cells. A standard Galerkin finite element method is used to perform the numerical simulations of the given model. Finally, important observations on the each of nonlinear diffusion functions and proliferation functions are presented with the help of computational results.

Keywords: glioma invasion, nonlinear diffusion, reaction-diffusion, finite eleament method

Procedia PDF Downloads 232