Search results for: chemical kinetic

Authors: Khushalini N. Ulman, Samane Maroufi, Veena H. Sahajwalla

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Globally, electronic waste (e-waste) continues to grow at an alarming rate. Several technologies have been developed to recover valuable materials from e-waste, however, their efficiency can be increased with a better knowledge of the e-waste components. Random access memory cards (RAMs) are considered as high value scrap for the e-waste recyclers. Despite their high precious metal content, RAMs are still recycled in a conventional manner resulting in huge loss of resources. Our research work highlights the precious metal rich components of a RAM. Inductively coupled plasma (ICP) analysis of RAMs of six different generations have been carried out and the trends in their metal content have been investigated. Over the past decade, the copper content of RAMs has halved and their tin content has increased by 70 %. The stricter environmental laws have facilitated ~96 % drop in the lead content of RAMs. To comprehend the fundamentals of thermal transformation of RAMs, our research provides their detailed kinetic study. This can assist the e-waste recyclers in optimising their metal recovery processes. Thus, understanding the chemical and thermal behaviour of RAMs can open new avenues for efficient e-waste recycling.

Keywords: electronic waste, kinetic study, recycling, thermal transformation

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Authors: Miroslaw Wendeker, Piotr Kacejko, Marcin Szlachetka, Mariusz Duk

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This paper discusses a model of fuel economy in a city bus driving in a dynamic urban environment. Rapid changes in speed result in a constantly changing kinetic energy accumulated in a bus mass and an increased fuel consumption due to hardly recuperated kinetic energy. The model is based on the bench test results achieved from chassis dynamometer, airport and city street researches. The verified model was applied to simulate the behavior of a bus during the Japanese JE05 Emission Test Cycle. The fuel consumption was calculated for three separate research stages, i.e. urban, downtown and motorway. The simulations were performed for several values of vehicle mass and electrical load applied to on-board devices. The research results show fuel consumption is impacted by driving dynamics.

Keywords: city bus, heavy duty vehicle, Japanese JE05 test cycle, kinetic energy

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Authors: Onur Karaman, Ceren Karaman

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In this study, the adsorption of Methylene Blue (MB), a cationic dye, onto Orange Peel Derived Activated Carbon (OPAC) and chitosan(OPAC/Chitosan composite) composite (a low-cost absorbent) was carried out using a batch system. The composite was characterised using IR spectra, XRD, FESEM and Pore size studies. The effects of initial pH, adsorbent dose rate and initial dye concentration on the initial adsorption rate, capacity and dye removal efficiency were investigated. The Langmuir and Freundlich adsorption models were used to define the adsorption equilibrium of dye-adsorbent system mathematically and it was decided that the Langmuir model was more suitable to describe the adsorption equilibrium for the system. In addition, first order, second order and saturation type kinetic models were applied to kinetic data of adsorption and kinetic constants were calculated. It was concluded that the second order and the saturation type kinetic models defined the adsorption data more accurately. Finally, the evaluated thermodynamic parameters of adsorption show a spontaneous and exothermic behavior. Overall, this study indicates OPAC/Chitosan composite as an effective and low-cost adsorbent for the removal of MB dye from aqueous solutions.

Keywords: activated carbon, adsorption, chitosan, methylene blue, orange peel

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Authors: Owamah Hilary, O. C. Izinyon

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Many existing biogas kinetic models are difficult to apply to substrates they were not developed for, as they are substrate specific. Biodegradability kinetic (BIK) model and maximum biogas production potential and stability assessment (MBPPSA) model were therefore developed in this study for the anaerobic co-digestion of food waste and maize husk. Biodegradability constant (k) was estimated as 0.11d-1 using the BIK model. The results of maximum biogas production potential (A) obtained using the MBPPSA model corresponded well with the results obtained using the popular but complex modified Gompertz model for digesters B-1, B-2, B-3, B-4, and B-5. The (If) value of MBPPSA model also showed that digesters B-3, B-4, and B-5 were stable, while B-1 and B-2 were unstable. Similar stability observation was also obtained using the modified Gompertz model. The MBPPSA model can therefore be used as alternative model for anaerobic digestion feasibility studies and plant design.

Keywords: biogas, inoculum, model development, stability assessment

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Authors: Sara Camino, Fernando Vega, Mercedes Cano, Benito Navarrete, José A. Camino

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Carbon capture and storage (CCS) technologies should play a relevant role towards low-carbon systems in the European Union by 2030. Partial oxy-combustion emerges as a promising CCS approach to mitigate anthropogenic CO₂ emissions. Its advantages respect to other CCS technologies rely on the production of a higher CO₂ concentrated flue gas than these provided by conventional air-firing processes. The presence of more CO₂ in the flue gas increases the driving force in the separation process and hence it might lead to further reductions of the energy requirements of the overall CO₂ capture process. A higher CO₂ concentrated flue gas should enhance the CO₂ capture by chemical absorption in solvent kinetic and CO₂ cyclic capacity. They have impact on the performance of the overall CO₂ absorption process by reducing the solvent flow-rate required for a specific CO₂ removal efficiency. Lower solvent flow-rates decreases the reboiler duty during the regeneration stage and also reduces the equipment size and pumping costs. Moreover, R&D activities in this field are focused on novel solvents and blends that provide lower CO₂ absorption enthalpies and therefore lower energy penalties associated to the solvent regeneration. In this respect, sterically hindered amines are considered potential solvents for CO₂ capture. They provide a low energy requirement during the regeneration process due to its molecular structure. However, its absorption kinetics are slow and they must be promoted by blending with faster solvents such as monoethanolamine (MEA) and piperazine (PZ). In this work, the kinetic behavior of two sterically hindered amines were studied under partial oxy-combustion conditions and compared with MEA. A lab-scale semi-batch reactor was used. The CO₂ composition of the synthetic flue gas varied from 15%v/v – conventional coal combustion – to 60%v/v – maximum CO₂ concentration allowable for an optimal partial oxy-combustion operation. Firstly, 2-amino-2-methyl-1-propanol (AMP) showed a hybrid behavior with fast kinetics and a low enthalpy of CO₂ absorption. The second solvent was Isophrondiamine (IF), which has a steric hindrance in one of the amino groups. Its free amino group increases its cyclic capacity. In general, the presence of higher CO₂ concentration in the flue gas accelerated the CO₂ absorption phenomena, producing higher CO₂ absorption rates. In addition, the evolution of the CO2 loading also exhibited higher values in the experiments using higher CO₂ concentrated flue gas. The steric hindrance causes a hybrid behavior in this solvent, between both fast and slow kinetic solvents. The kinetics rates observed in all the experiments carried out using AMP were higher than MEA, but lower than the IF. The kinetic enhancement experienced by AMP at a high CO2 concentration is slightly over 60%, instead of 70% – 80% for IF. AMP also improved its CO₂ absorption capacity by 24.7%, from 15%v/v to 60%v/v, almost double the improvements achieved by MEA. In IF experiments, the CO₂ loading increased around 10% from 15%v/v to 60%v/v CO₂ and it changed from 1.10 to 1.34 mole CO₂ per mole solvent, more than 20% of increase. This hybrid kinetic behavior makes AMP and IF promising solvents for partial oxy–combustion applications.

Keywords: absorption, carbon capture, partial oxy-combustion, solvent

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Authors: Rashida Rahmat Zohra, Afsheen Aman, Shah Ali Ul Qader

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Commercially important biopolymer, dextran, is enzymatically degraded into lower molecular weight fractions of vast industrial potential. Various organisms are associated with dextranase production, among which fungal, yeast and bacterial origins are used for commercial production. Dextranases are used to remove contaminating dextran in sugar processing industry and also used in oral care products for efficient removal of dental plaque. Among the hydrolytic products of dextran, isomaltooligosaccharides have prebiotic effect in humans and reduces the cariogenic effect of sucrose in oral cavity. Dextran derivatives produced by hydrolysis of high molecular polymer are also conjugated with other chemical and metallic compounds for usage in pharmaceutical, fine chemical industry, cosmetics, and food industry. Owing to the vast application of dextran and dextranases, current study focused on purification and analysis of kinetic parameters of dextranase from a newly isolated strain of Bacillus licheniformis KIBGE-IB25. Dextranase was purified up to 35.75 folds with specific activity of 1405 U/mg and molecular weight of 158 kDa. Analysis of kinetic parameters revealed that dextranase performs optimum cleavage of low molecular weight dextran (5000 Da, 0.5%) at 35ºC in 15 min at pH 4.5 with a Km and Vmax of 0.3738 mg/ml and 182.0 µmol/min, respectively. Thermal stability profiling of dextranase showed that it retained 80% activity up to 6 hours at 30-35ºC and remains 90% active at pH 4.5. In short, the dextranase reported here performs rapid cleavage of substrate at mild operational conditions which makes it an ideal candidate for dextran removal in sugar processing industry and for commercial production of low molecular weight oligosaccharides.

Keywords: Bacillus licheniformis, dextranase, gel permeation chromatograpy, enzyme purification, enzyme kinetics

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Authors: Ceren Efe, Hale Sütçü

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In this study, the pyrolysis of bituminous coal, peat and their blends formed by mixing various ratios of them were examined by thermogravimetric analysis method. Thermogravimetric analyses of peat, bituminous coal and their blends in the proportions of 25 %, 50 % and 75 % were performed at heating rate of 10 °C/min and from the room temperature until to 800 °C temperature, in a nitrogen atmosphere of 100 ml/min. Kinetic parameters for the pyrolysis process were calculated using Coats&Redfern kinetic model.

Keywords: bituminous coal, peat, pyrolysis, thermogravimetric analysis, Coats&Redfern

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Authors: Mercedeh Malekzadeh

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Scrap tires are the source of wastes that cause the environmental problems. The major components of these tires are rubber and carbon black. These components can be used again for different applications by utilizing physical and chemical processes. Pyrolysis is a way that converts rubber portion of scrap tires to oil and gas and the carbon black recovers to pyrolytic carbon black. This pyrolytic carbon black can be used to reinforce rubber and metal, coating preparation, electronic thermal manager and so on. The porous structure of this carbon black also makes it as a suitable choice for heavy metals removal from water. In this work, the application of base treated pyrolytic carbon black was studied as an adsorbent for chromium (III) removal from water in a batch process. Pyrolytic carbon blacks in two natural and base treated forms were characterized by scanning electron microscopy and energy dispersive analysis x-ray. The effects of adsorbent dosage, contact time, initial concentration of chromium (III) and pH were considered on the adsorption process. The adsorption capacity was 19.76 mg/g. Maximum adsorption was seen after 120 min at pH=3. The equilibrium data were considered and better fitted to Langmuir model. The adsorption kinetic was evaluated and confirmed with the pseudo second order kinetic. Results have shown that the base treated pyrolytic carbon black obtained from scrap tires can be used as a cheap adsorbent for removal of chromium (III) from the water.

Keywords: chromium (III), pyrolytic carbon, scrap tire, water

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Authors: Li-Kai Kuo, Shyh-Hau Wang

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The kinetic trajectory of the median nerve (MN) in the wrist has shown to be capable of being applied to assess the carpal tunnel syndrome (CTS), and was found able to be detected by high-frequency ultrasound image via motion tracking technique. Yet, previous study may not quickly perform the measurement due to the use of a single element transducer for ultrasound image scanning. Therefore, previous system is not appropriate for being applied to clinical application. In the present study, B-mode ultrasound images of the wrist corresponding to movements of fingers from flexion to extension were acquired by clinical applicable real-time scanner. The kinetic trajectories of MN were off-line estimated utilizing two dimensional Baysian speckle tracking (TDBST) technique. The experiments were carried out from ten volunteers by ultrasound scanner at 12 MHz frequency. Results verified from phantom experiments have demonstrated that TDBST technique is able to detect the movement of MN based on signals of the past and present information and then to reduce the computational complications associated with the effect of such image quality as the resolution and contrast variations. Moreover, TDBST technique tended to be more accurate than that of the normalized cross correlation tracking (NCCT) technique used in previous study to detect movements of the MN in the wrist. In response to fingers’ flexion movement, the kinetic trajectory of the MN moved toward the ulnar-palmar direction, and then toward the radial-dorsal direction corresponding to the extensional movement. TDBST technique and the employed ultrasound image scanner have verified to be feasible to sensitively detect the kinetic trajectory and displacement of the MN. It thus could be further applied to diagnose CTS clinically and to improve the measurements to assess 3D trajectory of the MN.

Keywords: baysian speckle tracking, carpal tunnel syndrome, median nerve, motion tracking

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Authors: Mohammad Reza Ghaani, Michele Catti

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The reduction of CoO/Fe₂O₃ oxides supported on carbon xerogels was studied to elucidate the effect of nano-size distribution of the catalyst in carbon matrices. Resorcinol formaldehyde xerogels were synthesized, impregnated with iron and cobalt nitrates, and subsequently heated to obtain the oxides. The mechanism of oxide reduction to metal was investigated by in-situ synchrotron X-ray diffraction in dynamic, non-isothermal conditions. Kinetic profiles of the reactions were obtained by plotting the diffraction intensities of selected Bragg peaks vs. temperature. The extracted Temperature-Programmed-Reduction (TPR) diagrams were analyzed by appropriate kinetic models, leading to best results with the Avrami-Erofeev model for all reduction reactions considered. The activation energies for the two-step reduction of iron oxide were 65 and 37 kJmol⁻¹, respectively. The average value for the reduction of CoO to Co was found to be around 21 kJ mol⁻¹. Such results may contribute to develop efficient and inexpensive non-noble metal-based catalysts in element form, e.g., Fe, Co, via heterogenization of metal complexes on mesoporous supports.

Keywords: non-isothermal kinetics, carbon aerogel, in-situ synchrotron X-ray diffraction, reduction mechanisms

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Authors: Lucky Malise, Hilary Rutto, Tumisang Seodigeng

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Heavy metal contamination in waste water is a very serious issue affecting a lot of industrialized countries due to the health and environmental impact of these heavy metals on human life and the ecosystem. Adsorption using activated carbon is the most promising method for the removal of heavy metals from waste water but commercial activated carbon is expensive which gives rise to the need for alternatively activated carbon derived from cheap precursors, agricultural wastes, or byproducts from other processes. In this study activated bio-carbon derived from the carbonaceous material obtained from the pyrolysis of Marula nut shells was chemically activated and used as an adsorbent for the removal of lead (II) and copper (II) ions from aqueous solution. The surface morphology and chemistry of the adsorbent before and after chemical activation with zinc chloride impregnation were studied using SEM and FTIR analysis respectively and the results obtained indicate that chemical activation with zinc chloride improves the surface morphology of the adsorbent and enhances the intensity of the surface oxygen complexes on the surface of the adsorbent. The effect of process parameters such as adsorbent dosage, pH value of the solution, initial metal concentration, contact time, and temperature on the adsorption of lead (II) and copper (II) ions onto Marula nut activated carbon were investigated, and their optimum operating conditions were also determined. The experimental data was fitted to both the Langmuir and Freundlich isotherm models, and the data fitted best on the Freundlich isotherm model for both metal ions. The adsorption kinetics were also evaluated, and the experimental data fitted the pseudo-first order kinetic model better than the pseudo second-order kinetic model. The adsorption thermodynamics were also studied and the results indicate that the adsorption of lead and copper ions is spontaneous and exothermic in nature, feasible, and also involves a dissociative mechanism in the temperature range of 25-45 °C.

Keywords: adsorption, isotherms, kinetics, marula nut shells activated carbon, thermodynamics

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Authors: N. Q. Bau, N. V. Nghia

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The acoustomagnetoelectric (AME) field in a rectangular quantum wire with an infinite potential (RQWIP) is calculated in the presence of an external magnetic field (EMF) by using the quantum kinetic equation for the distribution function of electrons system interacting with external phonons and electrons scattering with internal acoustic phonon in a RQWIP. We obtained ananalytic expression for the AME field in the RQWIP in the presence of the EMF. The dependence of AME field on the frequency of external acoustic wave, the temperature T of system, the cyclotron frequency of the EMF and the intensity of the EMF is obtained. Theoretical results for the AME field are numerically evaluated, plotted and discussed for a specific RQWIP GaAs/GaAsAl. This result has shown that the dependence of the AME field on intensity of the EMF is nonlinearly and it is many distinct maxima in the quantized magnetic region. We also compared received fields with those for normal bulk semiconductors, quantum well and quantum wire to show the difference. The influence of an EMF on AME field in a RQWIP is newly developed.

Keywords: rectangular quantum wire, acoustomagnetoelectric field, electron-phonon interaction, kinetic equation method

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Authors: Christine Fräulin, Daniela Schurr, Hamed Shahidi Rad, Gerrit Waters, Günter Rinke, Roland Dittmeyer, Michael Nilles

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The reaction mechanisms of many liquid-phase reactions in organic chemistry have not yet been sufficiently clarified. Process conditions of several hundred degrees celsius and pressures to ten megapascals complicate the sampling and the determination of kinetic data. Space resolved in-situ measurements promises new insights. A non-invasive in-situ measurement technique has the advantages that no sample preparation is necessary, there is no change in sample mixture before analysis and the sampling do no lead to interventions in the flow. Thus, the goal of our research was the development of a contact-free spatially resolved measurement technique for kinetic studies of liquid phase reaction under process conditions. Therefore we used laser Raman spectroscopy combined with an optical transparent microchannel reactor. To show the performance of the system we choose the oxidation of cyclohexane as sample reaction. Cyclohexane oxidation is an economically important process. The products are intermediates for caprolactam and adipic acid, which are starting materials for polyamide 6 and 6.6 production. To maintain high selectivities of 70 to 90 %, the reaction is performed in industry at a low conversion of about six percent. As Raman spectroscopy is usually very selective but not very sensitive the detection of the small product concentration in cyclohexane oxidation is quite challenging. To meet these requirements, an optical experimental setup was optimized to determine the concentrations by laser Raman spectroscopy with respect to good detection sensitivity. With this measurement technique space resolved kinetic studies of uncatalysed and homogeneous catalyzed cyclohexane oxidation were carried out to obtain details about the reaction mechanism.

Keywords: in-situ laser raman spectroscopy, space resolved kinetic measurements, homogeneous catalysis, chemistry

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Authors: Chusak Thanawattano, Roongroj Bhidayasiri

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This paper proposes a novel feature set utilized for classifying the Parkinson tremor and essential tremor. Ten ET and ten PD subjects are asked to perform kinetic, postural and resting tests. The empirical mode decomposition (EMD) is used to decompose collected tremor signal to a set of intrinsic mode functions (IMF). The IMFs are used for reconstructing representative signals. The feature set is composed of peak frequencies of IMFs and reconstructed signals. Hypothesize that the dominant frequency components of subjects with PD and ET change in different directions for different tests, difference of peak frequencies of IMFs and reconstructed signals of pairwise based tests (kinetic-resting, kinetic-postural and postural-resting) are considered as potential features. Sets of features are used to train and test by classifier including the quadratic discriminant classifier (QLC) and the support vector machine (SVM). The best accuracy, the best sensitivity and the best specificity are 90%, 87.5%, and 92.86%, respectively.

Keywords: tremor, Parkinson, essential tremor, empirical mode decomposition, quadratic discriminant, support vector machine, peak frequency, auto-regressive, spectrum estimation

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Authors: Wen-Bin Liau, Wan-Ting Wang, Chiang-Jen Hsiao, Sheng-Mao Tseng

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In this paper, an interesting and easy method to prepare one-dimensional nanostructured polyaniline/dendritic silver composites is reported. It is well known that the morphology of metal particle is a very important factor to influence the properties of polymer-metal composites. Usually, the dendritic silver is prepared by kinetic control in reduction reaction. It is not a thermodynamically stable structure. It is the goal to reduce silver ion to dendritic silver by polyaniline polymer via kinetic control and form one-dimensional nanostructured polyaniline/dendritic silver composites. The preparation is a two steps sequential reaction. First step, the polyaniline networks composed of nano fibrillar polyaniline are synthesized from aniline monomers aqueous with ammonium persulfate as the initiator at room temperature. In second step, the silver nitrate is added into polyaniline networks dispersed in deionized water. The dendritic silver is formed via reduction by polyaniline networks under the kinetic control. The formation of polyaniline is discussed via transmission electron microscopy (TEM). Nanosheets, nanotubes, nanospheres, nanosticks, and networks are observed via TEM. Then, the mechanism of formation of one-dimensional nanostructured polyaniline/dendritic silver composites is discussed. The formation of dendritic silver is observed by TEM and X-ray diffraction.

Keywords: 1D nanostructured polyaniline, dendritic silver, synthesis

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Authors: Jibril Mohammed, Usman Dadum Hamza, Abdulsalam Surajudeen, Baba Yahya Danjuma

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Considerable concerns have been raised over the presence of volatile organic compounds (VOCs) in water. In this study, coconut shell based activated carbon was produced through chemical activation with potassium acetate (PAAC) for adsorption of benzene and toluene. The porous carbons were characterized using Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), proximate analysis, and ultimate analysis and nitrogen adsorption tests. Adsorption of benzene and toluene on the porous carbons were conducted at varying concentrations (50-250 mg/l). The high BET surface area of 622 m2/g and highly heteroporous adsorbent prepared gave good removal efficiencies of 79 and 82% for benzene and toluene respectively, with 32% yield. Equilibrium data were fitted to Langmuir, Freundlich and Temkin isotherms with all the models having R2 > 0.94. The equilibrium data were best represented by the Langmuir isotherm, with maximum adsorption capacity of 192 mg/g and 227 mg/g for benzene and toluene respectively. The Webber and Chakkravorti equilibrium parameter (RL) values are between 0 and 1 confirming the favourability of the Langmuir model. The adsorption kinetics was found to follow the pseudo-second-order kinetic model. The PAAC produced can be used effectively to salvage environmental pollution problems posed by VOCs through a sustainable process.

Keywords: adsorption, equilibrium and kinetics studies, potassium acetate, water treatment

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Authors: Emilienne Lardy, Mariam Lafkihi, Eric Ballot

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Efficient city logistics requires a comprehensive understanding of traffic dynamics, particularly as it pertains to kinetic parameters influencing energy consumption and trip duration estimations. While real-time traffic information is increasingly accessible, current high-precision forecasting services embedded in route planning often function as opaque 'black boxes' for users. These services, typically relying on AI-processed counting data, fall short in accommodating open design parameters essential for management studies, notably within Supply Chain Management. This work revisits the modeling of traffic conditions in the context of city logistics, emphasizing its significance from the user’s point of view, with two focuses. Firstly, the focus is not on the vehicle flow but on the vehicles themselves and the impact of the traffic conditions on their driving behaviour. This means opening the range of studied indicators beyond vehicle speed to describe extensively the kinetic and dynamic aspects of driving behaviour. To achieve this, we leverage the Art. Kinema parameters are designed to characterize driving cycles. Secondly, this study examines how the driving context (i.e., exogenous factors to the traffic flow) determines the mentioned driving behaviour. Specifically, we explore it investigates how accurately the kinetic behaviour of a vehicle can be predicted based on a limited set of exogenous factors, such as time, day, road type, orientation, slope, and weather conditions. To answer this question, statistical analysis was conducted on real-world driving data, which includes high-frequency measurements of vehicle speed. A Generalized Linear Model has been established to link kinetic parameters with independent categorical contextual variables. The results include the analysis of the regression’s accuracy, as well as the utilization of the regression’s results in freight distribution scenario elaboration and analysis for Supply Chain Management purposes.

Keywords: driving context, generalized linear model, kinetic behaviour, real world driving data

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Authors: A. Hamidi, S. Khelladi, L. Illoul, A. Tcharkhtchi

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Reactive rotational molding (RRM) is a process to manufacture hollow plastic parts with reactive material has several advantages compared to conventional roto molding of thermoplastic powders: process cycle time is shorter; raw material is less expensive because polymerization occurs during processing and high-performance polymers may be used such as thermosets, thermoplastics or blends. However, several phenomena occur during this process which makes the optimization of the process quite complex. In this study, we have used a mixture of isocyanate and polyol as a reactive system. The chemical transformation of this system to polyurethane has been studied by thermal analysis and rheology tests. Thanks to these results of the curing process and rheological measurements, the kinetic and rheokinetik of polyurethane was identified. Smoothed Particle Hydrodynamics, a Lagrangian meshless method, was chosen to simulate reactive fluid flow in 2 and 3D configurations of the polyurethane during the process taking into account the chemical, and chemiorehological results obtained experimentally in this study.

Keywords: reactive rotational molding, simulation, smoothed particle hydrodynamics, surface tension, rheology, free surface flows, viscoelastic, interpolation

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Authors: Pavlo Selyshchev

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A theoretical approach to describe kinetic of heat transfer between an irradiated sample and environment is developed via formalism of the Complex systems and kinetic equations. The irradiated material is a metastable system with non-linear feedbacks, which can give rise to different regimes of buildup and annealing of radiation-induced defects, heating and heat transfer with environment. Irradiation with energetic particles heats the sample and produces defects of the crystal lattice of the sample. The crystal with defects accumulates extra (non-thermal) energy, which is transformed into heat during the defect annealing. Any increase of temperature leads to acceleration of defect annealing, to additional transformation of non-thermal energy into heat and to further growth of the temperature. Thus a non-linear feedback is formed. It is shown that at certain conditions of irradiation this non-linear feedback leads to self-oscillations of the defect density, the temperature of the irradiated sample and the heat transfer between the sample and environment. Simulation and analysis of these phenomena is performed. The frequency of the self-oscillations is obtained. It is determined that the period of the self-oscillations is varied from minutes to several hours depending on conditions of irradiation and properties of the sample. Obtaining results are compared with experimental ones.

Keywords: irradiation, heat transfer, non-linear feed-back, self-oscillations

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Authors: K. C. R.Perera, V. P. C Dassanayake, B. M. Hapuwatte, B. G. Smapath

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This paper presents a methodology to harvest the kinetic energy of the raindrops using piezoelectric devices. In the study 1m×1m PVDF (Polyvinylidene fluoride) piezoelectric membrane, which is fixed by the four edges, is considered for the numerical simulation on deformation of the membrane due to the impact of the raindrops. Then according to the drop size of the rain, the simulation is performed classifying the rainfall types into three categories as light stratiform rain, moderate stratiform rain and heavy thundershower. The impact force of the raindrop is dependent on the terminal velocity of the raindrop, which is a function of raindrop diameter. The results were then analyzed to calculate the harvestable energy from the deformation of the piezoelectric membrane.

Keywords: raindrop, piezoelectricity, deformation, terminal velocity

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Authors: Hakimeh Sharififard, Mansooreh Soleimani

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In this work, the magnetic activated carbon nanocomposite (Fe-CAC) has been synthesized by anchorage iron hydr(oxide) nanoparticles onto commercial activated carbon (CAC) surface and characterized using BET, XRF, SEM techniques. The influence of various removal parameters such as pH, contact time and initial concentration of vanadium on vanadium removal was evaluated using CAC and Fe-CAC in batch method. The sorption isotherms were studied using Langmuir, Freundlich and Dubinin–Radushkevich (D–R) isotherm models. These equilibrium data were well described by the Freundlich model. Results showed that CAC had the vanadium adsorption capacity of 37.87 mg/g, while the Fe-AC was able to adsorb 119.01 mg/g of vanadium. Kinetic data was found to confirm pseudo-second-order kinetic model for both adsorbents.

Keywords: magnetic activated carbon, remove, vanadium, nanocomposite, freundlich

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Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet

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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.

Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis

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Authors: A. V. Shelke, P. S. More

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This research aimed to study the kinetic reaction of reused cooking oil and to find the optimum condition of its process. The feedstock was collected from the street sellers and also prepared at laboratory. From this research, it is found that the kinetic reaction of reused sunflower oil (auto-oxidation) is obtained in terms of variation of the absorption coefficient of unexposed sunflower oil as 0.05 which is very close to that of exposed sunflower oil 0.075. At room temperature, the optimum intensity obtained from optical absorption spectroscopy study is 0.267 for unexposed sunflower oil and 0.194 for exposed sunflower oil. However, results indicated that FTIR spectroscopy is accurate and precise enough for such determination. Free Fatty Acid (FFA% = 026), acid ~53% and safonication ~%192 get reduce in exposed oil was investigated.

Keywords: friction, oxidation, sunflower oil, vegetable oils

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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

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Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis

Abstract:

Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.

Keywords: corrosion, surfactants, steel surface, quantum

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Authors: R. C. Ferreira, H. H. C. De Lima, A. A. Cândido, O. M. Couto Junior, P. A. Arroyo, K. Q De Carvalho, G. F. Gauze, M. A. S. D. Barros

Abstract:

Removal of the widespread used drug paracetamol from water was investigated using activated carbon originated from dende coconut mesocarp and babassu coconut mesocarp. Kinetic and equilibrium data were obtained at different values of pH. Babassu activated carbon showed higher efficiency due to its acidity and higher microporosity. Pseudo-second order model was better adjusted to the kinetic results. Equilibrium data may be represented by Langmuir equation. Lower solution pH provided better removal efficiency as the carbonil groups may be attracted by the positively charged carbon surface.

Keywords: adsorption, activated carbon, babassu, dende

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Authors: M. A. Lahmer, K. Guergouri

Abstract:

In this work, Kinetic Monte Carlo (KMC) method was applied to study the thermal stability of hydrogen in ZnO bulk and thin films. Our simulation includes different possible events such as interstitial hydrogen (Hi) jumps, substitutional hydrogen (HO) formation and dissociation, oxygen and zinc vacancies jumps, hydrogen-VZn complexes formation and dissociation, HO-Hi complex formation and hydrogen molecule (H2) formation and dissociation. The obtained results show that the hidden hydrogen formed during thermal annealing or at room temperature is constituted of both hydrogen molecule and substitutional hydrogen. The ratio of this constituants depends on the initial defects concentration as well as the annealing temperature. For annealing temperature below 300°C hidden hydrogen was found to be constituted from both substitutional hydrogen and hydrogen molecule, however, for higher temperature it is composed essentially from HO defects only because H2 was found to be unstable. In the other side, our results show that the remaining hydrogen amount in sample during thermal annealing depend greatly on the oxygen vacancies in the material. H2 molecule was found to be stable for thermal annealing up to 200°C, VZnHn complexes are stable up to 350°C and HO was found to be stable up to 450°C.

Keywords: ZnO, hydrogen, thermal annealing, kinetic Monte Carlo

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Authors: Elsa Makue Nguuffo, Esther Del Florence Moni Ndedi, Jacky Njiki Bikoï, Jean Paul Assam Assam, Maximilienne Ascension Nyegue

Abstract:

Aims: The present study aims to evaluate the kinetic parameters of essential oils (EOs) and combinations fromDrypetes gossweileri Stem Bark, Ocimum gratissimum leaves, Cymbopogon citratusleaves after evaluation of their antibacterial activityonmultidrug-resistant strains ofShigella. Material and Methods:fiveclinical strains of Shigellaisolated from patients with diarrhoeaincluding Shigella flexneri, and 4 otherstrains of Shigella sppwere selected. Their antibiotic profile was established using agar test diffusion with seven antibiotics belonging to seven classes.EOs were extracted from each plant using hydrodistillation process. The activity of Ciprofloxacin®, OEs, and their combination formulatedinthe followingratios(w/w/w): C1: 1/1/1; C2: 2/1/1; C3: 1/2/1, C4:1/1/2 was evaluated microdilution assay. The various interactions of OEs in the different combinations were determined then the OE and the most active combination were retained to determine their kinetic parameters on S. flexneri. Results: Antibiotic susceptibility tests revealed that most Shigella isolates (n = 4) were resistant to six antibiotics tested. Ciprofloxacin (40%), Nalidixic acid (60%), Tetracycline (80%), Amoxicillin (100%), Cefotaxime (80%), Erythromycin (100%), and Cotrimoxazole (80%) were the profiles found in the different strains of Shigella. About the antibacterial activity of OEs, Drypetes gossweileriOE and C2 combination had shown a higher Shigellicide property with a Minimal Inhibitory Concentration(MIC) respectivelyranging from 0.078 mg/mL to 0.312 mg/mL and 0.012 to 1.562 mg/mL. Combinations of OEs showed various interactions whose synergistic effects were mostly encountered. The best deactivation was obtained by the combination C2 at 16 MIC withb= 1.962. Conclusion: the susceptibility of Shigella to OEs and their combinations justifies their use in traditional medicine in the treatment of shigellosis.

Keywords: shigella, multidrug-resistant, EOs, kinetic

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Authors: Kartikaningsih Danis, Yao-Hui Huang

Abstract:

Various techniques including conventional and advanced have been employed for the boron treatment from water and wastewater. The electrocoagulation involves an electrolytic reactor for coagulation/flotation with aluminium as anode and cathode. There is aluminium as coagulant to be used for removal which may induce secondary pollution in chemical coagulation. The purpose of this study is to investigate and compare the performance between electrocoagulation and chemical coagulation on boron removal from synthetic wastewater. The effect of different parameters, such as pH reaction, coagulant dosage, and initial boron concentration were examined. The results show that the boron removal using chemical coagulation was lower. At the optimum condition (e.g. pH 8 and 0.8 mol coagulant dosage), boron removal efficiencies for chemical coagulation and electrocoagulation were 61% and 91%, respectively. In addition, the electrocoagulation needs no chemical reagents and makes the boron treatment easy for application.

Keywords: boron removal, chemical coagulation, aluminum, electro-coagulation

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Authors: Nabila Mohamed, Santiago Aparicio, Bahman Tohidi, Mert Atilhan

Abstract:

Qatar's one of the biggest problem in processing its natural resource, which is natural gas, is the often occurring blockage in the pipelines caused due to uncontrolled gas hydrate formation in the pipelines. Several millions of dollars are being spent at the process site to dehydrate the blockage safely by using chemical inhibitors. We aim to establish national database, which addresses the physical conditions that promotes Qatari natural gas to form gas hydrates in the pipelines. Moreover, we aim to design and test novel hydrate inhibitors that are suitable for Qatari natural gas and its processing facilities. From these perspectives we are aiming to provide more effective and sustainable reservoir utilization and processing of Qatari natural gas. In this work, we present the initial findings of a QNRF funded project, which deals with the natural gas hydrate formation characteristics of Qatari type gas in both experimental (PVTx) and computational (molecular simulations) methods. We present the data from the two fully automated apparatus: a gas hydrate autoclave and a rocking cell. Hydrate equilibrium curves including growth/dissociation conditions for multi-component systems for several gas mixtures that represent Qatari type natural gas with and without the presence of well known kinetic and thermodynamic hydrate inhibitors. Ionic liquids were designed and used for testing their inhibition performance and their DFT and molecular modeling simulation results were also obtained and compared with the experimental results. Results showed significant performance of ionic liquids with up to 0.5 % in volume with up to 2 to 4 0C inhibition at high pressures.

Keywords: gas hydrates, natural gas, ionic liquids, inhibition, thermodynamic inhibitors, kinetic inhibitors

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