Search results for: Kinetics

Authors: Mohammad Sadeghi, Behrouz Heidari, Korush Montazeri

Abstract:

In this paper, we have focused on study of swelling kinetics and salt-sensitivity behavior of a superabsorbing hydrogel based on carboxymethylcellulose (CMC) and acrylic acid and 2- Buthyl methacrylate. The swelling kinetics of the hydrogels with various particle sizes was preliminary investigated as well. The swelling of the hydrogel showed a second order kinetics of swelling in water. In addition, swelling measurements of the synthesized hydrogels in various chloride salt solutions was measured. Results indicated that a swelling-loss with an increase in the ionic strength of the salt solutions.

Keywords: Carboxymethylcellulose, swelling kinetics, 2-hydroxypropylmetacrylate, acrylic acid.

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Authors: Sudip K. Ganguly

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In order to meet environmental norms, Indian fuel policy aims at producing ultra low sulphur diesel (ULSD) in near future. A catalyst for meeting such requirements has been developed and kinetics of this catalytic process is being looked into. In the present investigations, effect of mass transfer on kinetics of ultra deep hydrodesulphurization (UDHDS) to produce ULSD has been studied to determine intrinsic kinetics over a pre-sulphided catalyst. Experiments have been carried out in a continuous flow micro reactor operated in the temperature range of 330 to 3600C, whsv of 1 hr-1 at a pressure of 35 bar, and its parameters estimated. Based on the derived rate expression and estimated parameters optimum operation range has been determined for this UDHDS catalyst to obtain ULSD product.

Keywords: Diesel, hydrodesulphurization, kinetics, mass transfer.

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Authors: Rahmatollah Rahimi, Fariba Moharrami

Abstract:

The Kinetics formation of labile Complex Ag (I) tetra (p-carboxyphenyl) porphyrin, was investigated at 25oC and I=0.1M (NaNO3). By spectrophotometric titration, the composition ratio of the complex was established to be 2:1 (Ag : H2TCPP). The equilibrium constant, K, was found to be log 10-6.53. Binding of the first Ag (I) was found to be rate determining step with rate constant, k1= 4.67×102 . A plausible mechanism is discussed. We discus theoretically why Ag(I)2TCPP is unstable.

Keywords: Kinetics, Silver, TCPP, Sitting-atop, Theoretical study

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Authors: Liang Zhang, Hai-Tao Zhang, W ei-Yong Ying, Ding-Ye Fang

Abstract:

Dehydration of methanol to dimethyl ether (DME) over a commercial Al2O3 catalyst was studied in an isothermal integral fixed bed reactor. The experiments were performed on the temperature interval 513-613 K, liquid hourly space velocity (LHSV) of 0.9-2.1h-1, pressures between 0.1 and 1.0 MPa. The effect of different operation conditions on the dehydration of methanol was investigated in a laboratory scale experiment. A new intrinsic kinetics equation based on the mechanism of Langmuir-Hinshelwood dissociation adsorption was developed for the dehydration reaction by fitting the expressions to the experimental data. An activation energy of 67.21 kJ/mol was obtained for the catalyst with the best performance. Statistic test showed that this new intrinsic kinetics equation was acceptable.

Keywords: catalyst, dimethyl ether, intrinsic kinetics, methanol

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Authors: Siu Hua Chang, Ayub Md Som, Jagannathan Krishnan

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The kinetics of Cu(II) transport through a bulk liquid membrane with different membrane materials was investigated in this work. Three types of membrane materials were used: fresh cooking oil, waste cooking oil and kerosene, each of which was mixed with di-2-ethylhexylphosphoric acid (carrier) and tributylphosphate (modifier). Kinetic models derived from the kinetic laws of two consecutive irreversible first-order reactions were used to study the facilitated transport of Cu(II) across the source, membrane and receiving phases of bulk liquid membrane. It was found that the transport kinetics of Cu(II) across the source phase was not affected by different types of membrane materials but decreased considerably when the membrane materials changed from kerosene, waste cooking oil to fresh cooking oil. The rate constants of Cu(II) removal and recovery processes through the bulk liquid membrane were also determined.

Keywords: Transport kinetics, Cu(II), bulk liquid membrane, waste cooking oil.

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Authors: Khawtar Hasan Ahmed, Sasha Omanovic

Abstract:

Polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS) in combination with electrochemistry, was employed to study the influence of surface charge (potential) on the kinetics of bovine serum albumin (BSA) adsorption on a biomedical-grade 316LVM stainless steel surface is discussed. The BSA adsorption kinetics was found to greatly depend on the surface potential. With an increase in surface potential towards more negative values, both the BSA initial adsorption rate and the equilibrium (saturated) surface concentration also increased. Both effects were explained on the basis of replacement of well-ordered water molecules at the 316LVM / solution interface, i.e. by the increase in entropy of the system.

Keywords: adsorption, biomedical grade stainless steel, bovine serum albumin (BSA), electrode surface potential / charge, kinetics, PM-IRRAS, protein/surface interactions

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Authors: Farouq Twaiq, Ishaq Al-Anbari, Mustafa Nasser

Abstract:

The kinetics of palm oil catalytic cracking over aluminum containing mesoporous silica Al-MCM-41 (5% Al) was investigated in a batch autoclave reactor at the temperatures range of 573 – 673 K. The catalyst was prepared by using sol-gel technique and has been characterized by nitrogen adsorption and x-ray diffraction methods. Surface area of 1276 m2/g with average pore diameter of 2.54 nm and pore volume of 0.811 cm3/g was obtained. The experimental catalytic cracking runs were conducted using 50 g of oil and 1 g of catalyst. The reaction pressure was recorded at different time intervals and the data were analyzed using Levenberg- Marquardt (LM) algorithm using polymath software. The results show that the reaction order was found to be -1.5 and activation energy of 3200 J/gmol.

Keywords: Batch Reactor, Catalytic Cracking, Kinetics, Palm Oil.

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Authors: Farouq Twaiq, Mustafa Nasser, Siham Al-Hajri, Mansoor Al-Hasani

Abstract:

Adsorption of methanol and ethanol over mesoporous siliceous material are studied in the current paper. The pure mesoporous silica is prepared using tetraethylorthosilicate (TEOS) as silica source and dodecylamine as template at low pH. The prepared material was characterized using nitrogen adsorption,nX-ray diffraction (XRD) and scanning electron microscopy (SEM). The adsorption kinetics of methanol and ethanol from aqueous solution were studied over the prepared mesoporous silica material. The percent removal of alcohol was calculated per unit mass of adsorbent used. The 1st order model is found to be in agreement with both adsorbates while the 2nd order model fit the adsorption of methanol only.

Keywords: Adsorption, Kinetics, Mesoprous silica, Methanol

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Authors: Yong Ren, Yaping Zhang

Abstract:

A numerical model has been developed to investigate the thermally triggered release kinetics for drug delivery using phase change material as shell of microcapsules. Biocompatible material n-Eicosane is used as demonstration. PCM shell of microcapsule will remain in solid form after the drug is taken, so the drug will be encapsulated by the shell, and will not be released until the target body part of lesion is exposed to external heat source, which will thermally trigger the release kinetics, leading to solid-to-liquid phase change. The findings can lead to better understanding on the key effects influencing the phase change process for drug delivery applications. The facile approach to release drug from core/shell structure of microcapsule can be well integrated with organic solvent free fabrication of microcapsules, using double emulsion as template in microfluidic aqueous two phase system.

Keywords: Phase change material, drug release kinetics, double emulsion, microfluidics.

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Authors: Jung-Ho Moon, Tae Kwon Ha

Abstract:

Existence of plastic equation of state has been investigated by performing a series of load relaxation tests at various temperatures using an Al-Li alloy. A plastic equation of state is first developed from a simple kinetics consideration for a mechanical activation process of a leading dislocation piled up against grain boundaries. A series of load relaxation test has been conducted at temperatures ranging from 200 to 530^oC to obtain the stress-strain rate curves. A plastic equation of state has been derived from a simple consideration of dislocation kinetics and confirmed by experimental results.

Keywords: Plastic equation of state, Dislocation kinetics, Load relaxation test, Al-Li alloy, Microstructure.

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Authors: S. Xiao, M. B. Shuai, M. F. Chu

Abstract:

The hydrolysis kinetics of polycrystalline lithium hydride (LiH) in argon at various low humidities was measured by gravimetry and Raman spectroscopy with ambient water concentration ranging from 200 to 1200 ppm. The results showed that LiH hydrolysis curve revealed a paralinear shape, which was attributed to two different reaction stages that forming different products as explained by the 'Layer Diffusion Control' model. Based on the model, a novel two-stage rate equation for LiH hydrolysis reactions was developed and used to fit the experimental data for determination of Li2O steady thickness Hs and the ultimate hydrolysis rate vs. The fitted data presented a rise of Hs as ambient water concentration cw increased. However, in spite of the negative effect imposed by Hs increasing, the upward trend of vs remained, which implied that water concentration, rather than Li2O thickness, played a predominant role in LiH hydrolysis kinetics. In addition, the proportional relationship between vsHs and cw predicted by rate equation and confirmed by gravimetric data validated the model in such conditions.

Keywords: Hydrolysis kinetics, ‘Layer Diffusion Control’ model, Lithium hydride

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

Abstract:

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

Keywords: Amitriptyline, bromamine-T, kinetics, oxidation.

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Authors: Juan C. Domínguez, Belén Del Saz-Orozco, María V. Alonso, Mercedes Oliet, Francisco Rodríguez

Abstract:

In the present study, the kinetics of thermal degradation of a phenolic and lignin reinforced phenolic foams, and the lignin used as reinforcement were studied and the activation energies of their degradation processes were obtained by a DAEM model. The average values for five heating rates of the mean activation energies obtained were: 99.1, 128.2, and 144.0 kJ.mol-1 for the phenolic foam; 109.5, 113.3, and 153.0 kJ.mol-1 for the lignin reinforcement; and 82.1, 106.9, and 124.4 kJ.mol-1 for the lignin reinforced phenolic foam. The standard deviation ranges calculated for each sample were 1.27-8.85, 2.22-12.82, and 3.17-8.11 kJ.mol-1 for the phenolic foam, lignin and the reinforced foam, respectively. The DAEM model showed low mean square errors (<1x10-5), proving that is a suitable model to study the kinetics of thermal degradation of the foams and the reinforcement.

Keywords: Kinetics, lignin, phenolic foam, thermal degradation.

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Authors: S.M. Al-Salem, P. Lettieri

Abstract:

Thermo-chemical treatment (TCT) such as pyrolysis is getting recognized as a valid route for (i) materials and valuable products and petrochemicals recovery; (ii) waste recycling; and (iii) elemental characterization. Pyrolysis is also receiving renewed attention for its operational, economical and environmental advantages. In this study, samples of polyethylene terephthalate (PET) and polystyrene (PS) were pyrolysed in a microthermobalance reactor (using a thermogravimetric-TGA setup). Both polymers were prepared and conditioned prior to experimentation. The main objective was to determine the kinetic parameters of the depolymerization reactions that occur within the thermal degradation process. Overall kinetic rate constants (ko) and activation energies (Eo) were determined using the general kinetics theory (GKT) method previously used by a number of authors. Fitted correlations were found and validated using the GKT, errors were within ± 5%. This study represents a fundamental step to pave the way towards the development of scaling relationship for the investigation of larger scale reactors relevant to industry.

Keywords: Kinetics, PET, PS, Pyrolysis, Recycling, Petrochemicals.

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Authors: Sh. Kianfar, A. Moheb, H. Ghaforian

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The equilibrium, thermodynamics and kinetics of the biosorption of Cd (II) and Pb(II) by a Spore Forming Bacillus (MGL 75) were investigated at different experimental conditions. The Langmuir and Freundlich, and Dubinin-Radushkevich (D-R) equilibrium adsorption models were applied to describe the biosorption of the metal ions by MGL 75 biomass. The Langmuir model fitted the equilibrium data better than the other models. Maximum adsorption capacities q max for lead (II) and cadmium (II) were found equal to 158.73mg/g and 91.74 mg/g by Langmuir model. The values of the mean free energy determined with the D-R equation showed that adsorption process is a physiosorption process. The thermodynamic parameters Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) changes were also calculated, and the values indicated that the biosorption process was exothermic and spontaneous. Experiment data were also used to study biosorption kinetics using pseudo-first-order and pseudo-second-order kinetic models. Kinetic parameters, rate constants, equilibrium sorption capacities and related correlation coefficients were calculated and discussed. The results showed that the biosorption processes of both metal ions followed well pseudo-second-order kinetics.

Keywords: biosorption, kinetics, Metal ion removal, thermodynamics

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Authors: Emine Teke, Soner Kuşlu, Sabri Çolak, Turan Çalban

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The aim of the present study was to investigate the dissolution kinetics of ulexite in sodium dihydrogen phosphate in a mechanical agitation system and also to declare an alternative reactant to produce the boric acid. Reaction temperature, concentration of sodium dihydrogen phosphate, stirring speed, solid-liquid ratio, and ulexite particle size were selected as parameters. The experimental results were successfully correlated by using linear regression and a statistical program. Dissolution curves were evaluated in order to test the shrinking core models for solid-fluid systems. It was observed that increase in the reaction temperature and decrease in the solid/liquid ratio causes an increase in the dissolution rate of ulexite. The activation energy was found to be 36.4 kJ/mol. The leaching of ulexite was controlled by diffusion through the ash (or product) layer.

Keywords: Sodium dihydrogen phosphate, leaching kinetics, ulexite.

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Authors: G.Durai, N.Rajamohan, C.Karthikeyan, M.Rajasimman

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In this study, aerobic digestion of tannery industry wastewater was carried out using mixed culture obtained from common effluent treatment plant treating tannery wastewater. The effect of pH, temperature, inoculum concentration, agitation speed and initial substrate concentration on the reduction of organic matters were found. The optimum conditions for COD reduction was found to be pH - 7 (60%), temperature - 30ÔùªC (61%), inoculum concentration - 2% (61%), agitation speed - 150rpm (65%) and initial substrate concentration - 1560 mg COD/L (74%). Kinetics studies were carried by using Monod model, First order, Diffusional model and Singh model. From the results it was found that the Monod model suits well for the degradation of tannery wastewater using mixed microbial consortium.

Keywords: Tannery, Wastewater, Biological treatment, Aerobic, Mixed culture, Kinetics.

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Authors: Shilpi Kushwaha, Suparna Sodaye, P. Padmaja

Abstract:

Palm shell obtained from coastal part of southern India was studied for the removal for the adsorption of Hg (II) ions. Batch adsorption experiments were carried out as a function of pH, concentration of Hg (II) ions, time, temperature and adsorbent dose. Maximum removal was seen in the range pH 4.0- pH 7.0. The palm shell powder used as adsorbent was characterized for its surface area, SEM, PXRD, FTIR, ion exchange capacity, moisture content, and bulk density, soluble content in water and acid and pH. The experimental results were analyzed using Langmuir I, II, III, IV and Freundlich adsorption isotherms. The batch sorption kinetics was studied for the first order reversible reaction, pseudo first order; pseudo second order reaction and the intra-particle diffusion reaction. The biomass was successfully used for removal Hg (II) from synthetic and industrial effluents and the technique appears industrially applicable and viable.

Keywords: Biosorbent, mercury removal, borassus flabellifer, isotherms, kinetics, palm shell.

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Authors: Masoud Afrand, Saeid Farahat, Mehdi Alamkar

Abstract:

In this research, effect of combustion reaction mechanism on direct initiation of detonation has been studied numerically. For this purpose, reaction mechanism has been simulated by using a three-step chemical kinetics model. The reaction scheme consists sequentially of a chain-initiation and chainbranching step, followed by a temperature -independent chaintermination. In a previous research, the effect of chain-branching on the direct initiation of detonation is studied. In this research effect of chain-initiation on direct initiation of detonation is investigated. For the investigation, first a characteristic time (τ) for each step of mechanism, which includes effect of different kinetics parameters, is defined. Then the effect of characteristic time of chain-initiation (τI) on critical initiation energy is studied. It is seen that increasing τI, causes critical initiation energy to be increased. Drawing detonation's shock pressure diagrams for different cases, shows that in small value of τI , kinetics has more important effect on the behavior of the wave.

Keywords: Detonation initiation, Initiation energy, Reaction rate, Characteristic time.

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Authors: C.-C. Lin, S.-C. Kan, C.-W. Yeh, C.-I Chen, C.-J. Shieh, Y.-C. Liu

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In this study, lipid-deprived residuals of microalgae were hydrolyzed for the production of reducing sugars by using the recombinant Bacillus cellulosome, carrying eight genes from the Clostridium thermocellum ATCC27405. The obtained cellulosome was found to exist mostly in the broth supernatant with a cellulosome activity of 2.4 U/mL. Furthermore, the Michaelis-Menten constant (Km) and Vmax of cellulosome were found to be 14.832 g/L and 3.522 U/mL. The activation energy of the cellulosome to hydrolyze microalgae LDRs was calculated as 32.804 kJ/mol.

Keywords: Lipid-deprived residuals of microalgae, cellulosome, cellulose, reducing sugars, kinetics.

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Authors: Muhammad Hazwan H., Azlina M.F., Hasfalina C.M., Zurina Z.A., Hishamuddin J

Abstract:

Gaharu that produced by Aquilaria spp. is classified as one of the most valuable forest products traded internationally as it is very resinous, fragrant and highly valuable heartwood. Gaharu has been widely used in aromatheraphy, medicine, perfume and religious practices. This work aimed to determine the factors affecting solid liquid extraction of gaharu oil using hexane as solvent under experimental condition. The kinetics of extraction was assumed and verified based on a second-order mechanism. The effect of three main factors, which were temperature, reaction time and solvent to solid ratio were investigated to achieve maximum oil yield. The optimum condition were found at temperature 65°C, 9 hours reaction time and solvent to solid ratio of 12:1 with 14.5% oil yield. The kinetics experimental data agrees and well fitted with the second order extraction model. The initial extraction rate (h) was 0.0115 gmL-1min-1; the extraction capacity (Cs) was 1.282gmL-1; the second order extraction constant (k) was 0.007 mLg-1min-1 and coefficient of determination, R2 was 0.945.

Keywords: Gaharu, solid liquid extraction, optimization, kinetics.

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Authors: Bogdan Il. Bogdanov, Plamen S. Pashev, Yancho H. Hristov, Dimitar P.Georgiev, Irena G. Markovska

Abstract:

The crystallization kinetics and phase transformation of SiO2.Al2O3.0,56P2O5.1,8CaO.0,56CaF2 glass have been investigated using differential thermal analysis (DTA), x-ray diffraction (XRD), and scanning electron microscopy (SEM). Glass samples were obtained by melting the glass mixture at 14500С/120 min. in platinum crucibles. The mixture were prepared from chemically pure reagents: SiO2, Al(OH)3, H3PO4, CaCO3 and CaF2. The non-isothermal kinetics of crystallization was studied by applying the DTA measurements carried out at various heating rates. The activation energies of crystallization and viscous flow were measured as 348,4 kJ.mol–1 and 479,7 kJ.mol–1 respectively. Value of Avrami parameter n ≈ 3 correspond to a three dimensional of crystal growth mechanism. The major crystalline phase determined by XRD analysis was fluorapatite (Ca(PO4)3F) and as the minor phases – fluormargarite (CaAl2(Al2SiO2)10F2) and vitlokite (Ca9P6O24). The resulting glass-ceramic has a homogeneous microstructure, composed of prismatic crystals, evenly distributed in glass phase.

Keywords: glass-ceramic, crystallization, non-isothermalkinetics, Avrami parameter

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Authors: Zhao Hui, Yan Huaxiao, Zhang Mengmeng, Qin Song

Abstract:

The pyrolysis characteristics and kinetics of seven marine biomass, which are fixed Enteromorpha clathrata, floating Enteromorpha clathrata, Ulva lactuca L., Zosterae Marinae L., Thallus Laminariae, Asparagus schoberioides kunth and Undaria pinnatifida (Harv.), were studied with thermogravimetric analysis method. Simultaneously, cornstalk, which is a grass biomass, and sawdust, which is a lignocellulosic biomass, were references. The basic pyrolysis characteristics were studied by using TG- DTG-DTA curves. The results showed that there were three stages (dehydration, dramatic weight loss and slow weight loss) during the whole pyrolysis process of samples. The Tmax of marine biomass was significantly lower than two kinds of terrestrial biomass. Zosterae Marinae L. had a relatively high stability of pyrolysis, but floating Enteromorpha clathrata had lowest stability of pyrolysis and a good combustion characteristics. The corresponding activation energy E and frequency factor A were obtained by Coats-Redfern method. It was found that the pyrolysis reaction mechanism functions of three kinds of biomass are different.

Keywords: macroalgae biomass, pyrolysis, thermogravimetric analysis, thermolysis kinetics.

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Authors: A. Brener, B. Balabekov, N. Zhumataev

Abstract:

In the paper we submit the non-local modification of kinetic Smoluchowski equation for binary aggregation applying to dispersed media having memory. Our supposition consists in that that intensity of evolution of clusters is supposed to be a function of the product of concentrations of the lowest orders clusters at different moments. The new form of kinetic equation for aggregation is derived on the base of the transfer kernels approach. This approach allows considering the influence of relaxation times hierarchy on kinetics of aggregation process in media with memory.

Keywords: Binary aggregation, Media with memory, Non-local model, Relaxation times

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Authors: E. Balkauskaitė, A. Bučinskas, R. Ivanauskas, M. Kriipsalu, G. Denafas

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Leaching of heavy metals (chromium, zinc, copper) from the fine fraction of the Torma landfill (Estonia) was investigated. The leaching kinetics studies have determined the dependence of some metal’s concentration on the leaching time. Metals were leached with Aqua Regia, distilled water and EDTA (Ethylenediaminetetraacetic acid); process was most intensive 2 hours after the start of the experiment, except for copper with EDTA (0.5 h) and lead with EDTA (4 h). During leaching, steady concentrations of Fe, Mn, Cd and Pb were fully stabilized after 8 h; however concentrations of Cu and Ni were not stabilized after 10 h.

Keywords: Landfills, fine fraction, leached metals, leaching kinetics.

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Authors: Zhen Chen, Haitao Zhang, Weiyong Ying, Dingye Fang

Abstract:

The direct synthesis process of dimethyl ether (DME) from syngas in slurry reactors is considered to be promising because of its advantages in caloric transfer. In this paper, the influences of operating conditions (temperature, pressure and weight hourly space velocity) on the conversion of CO, selectivity of DME and methanol were studied in a stirred autoclave over Cu-Zn-Al-Zr slurry catalyst, which is far more suitable to liquid phase dimethyl ether synthesis process than bifunctional catalyst commercially. A Langmuir- Hinshelwood mechanism type global kinetics model for liquid phase DME direct synthesis based on methanol synthesis models and a methanol dehydration model has been investigated by fitting our experimental data. The model parameters were estimated with MATLAB program based on general Genetic Algorithms and Levenberg-Marquardt method, which is suitably fitting experimental data and its reliability was verified by statistical test and residual error analysis.

Keywords: alcohol/ether fuel, Cu-Zn-Al-Zr slurry catalyst, global kinetics, slurry reactor

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Authors: Nagasamy Venkatesh Dhandapani

Abstract:

The objective of the present study was to develop sustained release oral matrix tablets of anti epileptic drug levetiracetam. The sustained release matrix tablets of levetiracetam were prepared using hydrophilic matrix hydroxypropyl methylcellulose (HPMC) as a release retarding polymer by wet granulation method. Prior to compression, FTIR studies were performed to understand the compatibility between the drug and excipients. The study revealed that there was no chemical interaction between drug and excipients used in the study. The tablets were characterized by physical and chemical parameters and results were found in acceptable limits. In vitro release study was carried out for the tablets using 0.1 N HCl for 2 hours and in phosphate buffer pH 7.4 for remaining time up to 12 hours. The effect of polymer concentration was studied. Different dissolution models were applied to drug release data in order to evaluate release mechanisms and kinetics. The drug release data fit well to zero order kinetics. Drug release mechanism was found as a complex mixture of diffusion, swelling and erosion.

Keywords: Levetiracetam, sustained-release, hydrophilic matrix tablet, HPMC grade K 100 MCR, wet granulation, zero order release kinetics.

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Authors: Amer Al Mahmoud Alsheikh, Jan Žídek, František Krčma

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Using ab initio theoretical calculations, we present analysis of fragmentation process. The analysis is performed in two steps. The first step is calculation of fragmentation energies by ab initio calculations. The second step is application of the energies to kinetic description of process. The energies of fragments are presented in this paper. The kinetics of fragmentation process can be described by numerical models. The method for kinetic analysis is described in this paper. The result - composition of fragmentation products - will be calculated in future. The results from model can be compared to the concentrations of fragments from mass spectrum.

Keywords: Ab initio, Density functional theory, Fragmentation energy, Geometry optimization.

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Authors: Imene Atek, Abed M. Affoune, Hubert Girault, Pekka Peljo

Abstract:

Due to the need for a rigorous mathematical model that can help to estimate kinetic properties for soluble-insoluble systems, through voltammetric experiments, a Nicholson Semi Analytical Approach was used in this work for modeling and prediction of theoretical linear sweep voltammetry responses for reversible, quasi reversible or irreversible electron transfer reactions. The redox system of interest is a one-step metal electrodeposition process. A rigorous analysis of simulated linear scan voltammetric responses following variation of dimensionless factors, the rate constant and charge transfer coefficients in a broad range was studied and presented in the form of the so called kinetic zones diagrams. These kinetic diagrams were divided into three kinetics zones. Interpreting these zones leads to empirical mathematical models which can allow the experimenter to determine electrodeposition reactions kinetics whatever the degree of reversibility. The validity of the obtained results was tested and an excellent experiment–theory agreement has been showed.

Keywords: Electrodeposition, kinetics diagrams, modeling, voltammetry.

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Authors: Ude N. Callistus, Amulu F. Ndidi, Onukwuli D. Okechukwu, Amulu E. Patrick

Abstract:

Power law approximation was used in this study to evaluate the reaction orders of calcium oxide, CaO catalyzed transesterification of refined cottonseed oil and methanol. The kinetics study was carried out at temperatures of 45, 55 and 65 ^oC. The kinetic parameters such as reaction order 2.02 and rate constant 2.8 hr^-1g^-1cat, obtained at the temperature of 65 ^oC best fitted the kinetic model. The activation energy, Ea obtained was 127.744 KJ/mol. The results indicate that the transesterification reaction of the refined cottonseed oil using calcium oxide catalyst is approximately second order reaction.

Keywords: Refined cottonseed oil, transesterification, CaO, heterogeneous catalysts, kinetic model.

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