Search results for: Dislocation kinetics

Authors: A. Magesh, B. Preetha, T. Viruthagiri

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Direct fermentation of 226 white rose tapioca stem to ethanol by Fusarium oxysporum was studied in a batch reactor. Fermentation of ethanol can be achieved by sequential pretreatment using dilute acid and dilute alkali solutions using 100 mesh tapioca stem particles. The quantitative effects of substrate concentration, pH and temperature on ethanol concentration were optimized using a full factorial central composite design experiment. The optimum process conditions were then obtained using response surface methodology. The quadratic model indicated that substrate concentration of 33g/l, pH 5.52 and a temperature of 30.13oC were found to be optimum for maximum ethanol concentration of 8.64g/l. The predicted optimum process conditions obtained using response surface methodology was verified through confirmatory experiments. Leudeking-piret model was used to study the product formation kinetics for the production of ethanol and the model parameters were evaluated using experimental data.

Keywords: Fusarium oxysporum, Lignocellulosic biomass, Product formation kinetics, Statistical experimental design

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Authors: Paola Lecca, Lorenzo Dematte, Corrado Priami

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The present models and simulation algorithms of intracellular stochastic kinetics are usually based on the premise that diffusion is so fast that the concentrations of all the involved species are homogeneous in space. However, recents experimental measurements of intracellular diffusion constants indicate that the assumption of a homogeneous well-stirred cytosol is not necessarily valid even for small prokaryotic cells. In this work a mathematical treatment of diffusion that can be incorporated in a stochastic algorithm simulating the dynamics of a reaction-diffusion system is presented. The movement of a molecule A from a region i to a region j of the space is represented as a first order reaction Ai k- ! Aj , where the rate constant k depends on the diffusion coefficient. The diffusion coefficients are modeled as function of the local concentration of the solutes, their intrinsic viscosities, their frictional coefficients and the temperature of the system. The stochastic time evolution of the system is given by the occurrence of diffusion events and chemical reaction events. At each time step an event (reaction or diffusion) is selected from a probability distribution of waiting times determined by the intrinsic reaction kinetics and diffusion dynamics. To demonstrate the method the simulation results of the reaction-diffusion system of chaperoneassisted protein folding in cytoplasm are shown.

Keywords: Reaction-diffusion systems, diffusion coefficient, stochastic simulation algorithm.

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Authors: Nagasamy Venkatesh Dhandapani, Amged Awad El-Gied

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Cefixime, a BCS class II drug, is insoluble in water but freely soluble in acetone and in alcohol. The aqueous solubility of cefixime in water is poor and exhibits exceptionally slow and intrinsic dissolution rate. In the present study, cefixime and β-Cyclodextrin (β-CD) solid dispersions were prepared with a view to study the effect and influence of β-CD on the solubility and dissolution rate of this poorly aqueous soluble drug. Phase solubility profile revealed that the solubility of cefixime was increased in the presence of β-CD and was classified as A_L-type. Effect of variable, such as drug:carrier ratio, was studied. Physical characterization of the solid dispersion was characterized by Fourier transform infrared spectroscopy (FT-IR) and Differential scanning calorimetry (DSC). These studies revealed that a distinct loss of drug crystallinity in the solid molecular dispersions is ostensibly accounting for enhancement of dissolution rate in distilled water. The drug release from the prepared solid dispersion exhibited a first order kinetics. Solid dispersions of cefixime showed a 6.77 times fold increase in dissolution rate over the pure drug.

Keywords: Cefixime, β-Cyclodextrin, solid dispersions, kneading method, dissolution, release kinetics.

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Authors: Manjeet Bansal, Diwan Singh, V.K.Garg, Pawan Rose

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The potential of economically cheaper cellulose containing natural materials like rice husk was assessed for nickel adsorption from aqueous solutions. The effects of pH, contact time, sorbent dose, initial metal ion concentration and temperature on the uptake of nickel were studied in batch process. The removal of nickel was dependent on the physico-chemical characteristics of the adsorbent, adsorbate concentration and other studied process parameters. The sorption data has been correlated with Langmuir, Freundlich and Dubinin-Radush kevich (D-R) adsorption models. It was found that Freundlich and Langmuir isotherms fitted well to the data. Maximum nickel removal was observed at pH 6.0. The efficiency of rice husk for nickel removal was 51.8% for dilute solutions at 20 g L-1 adsorbent dose. FTIR, SEM and EDAX were recorded before and after adsorption to explore the number and position of the functional groups available for nickel binding on to the studied adsorbent and changes in surface morphology and elemental constitution of the adsorbent. Pseudo-second order model explains the nickel kinetics more effectively. Reusability of the adsorbent was examined by desorption in which HCl eluted 78.93% nickel. The results revealed that nickel is considerably adsorbed on rice husk and it could be and economic method for the removal of nickel from aqueous solutions.

Keywords: Adsorption, nickel, SEM, EDAX.

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Authors: I. Kurashvili, G. Darsavelidze, G. Bokuchava, A. Sichinava, I. Tabatadze

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The impact of boron doping on the internal friction (IF) and shear modulus temperature spectra of Si_1-xGe_x(x≤0,02) monocrsytals has been investigated by reverse torsional pendulum oscillations characteristics testing. At room temperatures, microhardness and indentation modulus of the same specimens have been measured by dynamic ultra microhardness tester. It is shown that boron doping causes two kinds effect: At low boron concentration (~10¹⁵ cm^-3) significant strengthening is revealed, while at the high boron concentration (~10¹⁹ cm^-3) strengthening effect and activation characteristics of relaxation origin IF processes are reduced.

Keywords: Dislocation, internal friction, microhardness, relaxation.

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Authors: Asok Adak, Debabrata Mazumder, Pratip Bandyopadhyay

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Anaerobic Digestion has become a promising technology for biological transformation of organic fraction of the municipal solid wastes (MSW). In order to represent the kinetic behavior of such biological process and thereby to design a reactor system, development of a mathematical model is essential. Addressing this issue, a simplistic mathematical model has been developed for anaerobic digestion of MSW in a continuous flow reactor unit under homogeneous steady state condition. Upon simulated hydrolysis, the kinetics of biomass growth and substrate utilization rate are assumed to follow first order reaction kinetics. Simulation of this model has been conducted by studying sensitivity of various process variables. The model was simulated using typical kinetic data of anaerobic digestion MSW and typical MSW characteristics of Kolkata. The hydraulic retention time (HRT) and solid retention time (SRT) time were mainly estimated by varying different model parameters like efficiency of reactor, influent substrate concentration and biomass concentration. Consequently, design table and charts have also been prepared for ready use in the actual plant operation.

Keywords: Anaerobic digestion, municipal solid waste (MSW), process design model, simulation study, hydraulic retention time(HRT), solid retention time (SRT).

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Authors: Victor R. Thulari, John Akach, Haleden Chiririwa, Aoyi Ochieng

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Solar-light activated titanium dioxide photocatalysts were prepared by hydrolysis of titanium (IV) isopropoxide with thiourea, followed by calcinations at 450 °C. The experiments demonstrated that methyl orange in aqueous solutions were successfully degraded under solar light using doped TiO₂. The photocatalytic oxidation of a mono azo methyl-orange dye has been investigated in multi ion doped TiO₂ and solar light. Solutions were irradiated by solar-light until high removal was achieved. It was found that there was no degradation of methyl orange in the dark and in the absence of TiO₂. Varieties of laboratory prepared TiO₂ catalysts both un-doped and doped using titanium (IV) isopropoxide and thiourea as a dopant were tested in order to compare their photoreactivity. As a result, it was found that the efficiency of the process strongly depends on the working conditions. The highest degradation rate of methyl orange was obtained at optimum dosage using commercially produced TiO₂. Our work focused on laboratory synthesized catalyst and the maximum methyl orange removal was achieved at 81% with catalyst loading of 0.04 g/L, initial pH of 3 and methyl orange concentration of 0.005 g/L using multi-ion doped catalyst. The kinetics of photocatalytic methyl orange dye stuff degradation was found to follow a pseudo-first-order rate law. The presence of the multi-ion dopant (thiourea) enhanced the photoefficiency of the titanium dioxide catalyst.

Keywords: Degradation, kinetics, methyl orange, photocatalysis.

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Authors: L. Khalfa, M. Bagane, M. L. Cervera, S. Najjar

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The aim of this work is to present a low cost adsorbent for removing toxic heavy metals from aqueous solutions. Therefore, we are interested to investigate the efficiency of natural clay minerals collected from south Tunisia and their modified form using sulfuric acid in the removal of toxic metal ions: Zn(II) and Pb(II) from synthetic waste water solutions. The obtained results indicate that metal uptake is pH-dependent and maximum removal was detected to occur at pH 6. Adsorption equilibrium is very rapid and it was achieved after 90 min for both metal ions studied. The kinetics results show that the pseudo-second-order model describes the adsorption and the intraparticle diffusion models are the limiting step. The treatment of natural clay with sulfuric acid creates more active sites and increases the surface area, so it showed an increase of the adsorbed quantities of lead and zinc in single and binary systems. The competitive adsorption study showed that the uptake of lead was inhibited in the presence of 10 mg/L of zinc. An antagonistic binary adsorption mechanism was observed. These results revealed that clay is an effective natural material for removing lead and zinc in single and binary systems from aqueous solution.

Keywords: Lead, zinc heavy metal, activated clay, kinetic study, competitive adsorption, modeling.

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Authors: T. Moremedi, L. Katata-Seru, S. Sardar, A. Bandyopadhyay, E. Makhado, M. Joseph Hato

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The rapid industrialisation and population growth have led to a steady fall in freshwater supplies worldwide. As a result, water systems are affected by modern methods upon use due to secondary contamination. The application of novel adsorbents derived from natural polymer holds a great promise in addressing challenges in water treatment. In this study, the UV irradiation technique was used to prepare acrylamide (AAm) monomer, and acrylic acid (AA) monomer grafted xanthan gum (XG) copolymer. Furthermore, the factors affecting rhodamine B (RhB) adsorption from aqueous media, such as pH, dosage, concentration, and time were also investigated. The FTIR results confirmed the formation of graft copolymer by the strong vibrational bands at 1709 cm^-1 and 1612 cm^-1 for AA and AAm, respectively. Additionally, more irregular, porous and wrinkled surface observed from SEM of XG-g-AAm/AA indicated copolymerization interaction of monomers. The optimum conditions for removing RhB dye with a maximum adsorption capacity of 313 mg/g at 25 ⁰C from aqueous solution were pH approximately 5, initial dye concentration = 200 ppm, adsorbent dose = 30 mg. Also, the detailed investigation of the isothermal and adsorption kinetics of RhB from aqueous solution showed that the adsorption of the dye followed a Freundlich model (R² = 0.96333) and pseudo-second-order kinetics. The results further indicated that this absorbent based on XG had the universality to remove dye through the mechanism of chemical adsorption. The outstanding adsorption potential of the grafted copolymer could be used to remove cationic dyes from aqueous solution as a low-cost product.

Keywords: Xanthan gum, adsorbents, rhodamine B, Freundlich model.

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Authors: Pavel V. Balabanov, Daria A. Liubimova, Aleksandr P. Savenkov

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The increase of technogenic and natural accidents, accompanied by air pollution, for example, by combustion products, leads to the necessity of respiratory protection. This work is devoted to the development of a calorimetric method and a device which allows investigating quickly the kinetics of carbon dioxide sorption by chemisorbents on the base of potassium superoxide in order to assess the protective properties of respiratory protective closed circuit apparatus. The features of the traditional approach for determining the sorption properties in a thin layer of chemisorbent are described, as well as methods and devices, which can be used for the sorption kinetics study. The authors developed an approach (as opposed to the traditional approach) based on the power measurement of internal heat sources in the chemisorbent layer. The emergence of the heat sources is a result of exothermic reaction of carbon dioxide sorption. This approach eliminates the necessity of chemical analysis of samples and can significantly reduce the time and material expenses during chemisorbents testing. Error of determining the volume fraction of adsorbed carbon dioxide by the developed method does not exceed 12%. Taking into account the efficiency of the method, we consider that it is a good alternative to traditional methods of chemical analysis under the assessment of the protection sorbents quality.

Keywords: Carbon dioxide chemisorption, exothermic reaction, internal heat sources, respiratory protective apparatus.

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Authors: B. Mukanova, N. Glazyrina, S. Glazyrin

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The formulated problem of optimization of the technological process of water treatment for thermal power plants is considered in this article. The problem is of multiparametric nature. To optimize the process, namely, reduce the amount of waste water, a new technology was developed to reuse such water. A mathematical model of the technology of wastewater reuse was developed. Optimization parameters were determined. The model consists of a material balance equation, an equation describing the kinetics of ion exchange for the non-equilibrium case and an equation for the ion exchange isotherm. The material balance equation includes a nonlinear term that depends on the kinetics of ion exchange. A direct problem of calculating the impurity concentration at the outlet of the water treatment plant was numerically solved. The direct problem was approximated by an implicit point-to-point computation difference scheme. The inverse problem was formulated as relates to determination of the parameters of the mathematical model of the water treatment plant operating in non-equilibrium conditions. The formulated inverse problem was solved. Following the results of calculation the time of start of the filter regeneration process was determined, as well as the period of regeneration process and the amount of regeneration and wash water. Multi-parameter optimization of water treatment process for thermal power plants allowed decreasing the amount of wastewater by 15%.

Keywords: Direct problem, multiparametric optimization, optimization parameters, water treatment.

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Authors: Olga Gimeno, Javier Rivas, Maria Carbajo, Teresa Borralho

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Potassium monopersulfate has been decomposed in aqueous solution in the presence of Co(II). The process has been simulated by means of a mechanism based on elementary reactions. Rate constants have been taken from literature reports or, alternatively, assimilated to analogous reactions occurring in Fenton's chemistry. Several operating conditions have been successfully applied.

Keywords: Monopersulfate, Oxone®, Sulfate radicals, Water treatment

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Authors: N.H. Abdurahman, Y. M. Rosli, N. H. Azhari, S. F. Tam

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The direct discharge of palm oil mill effluent (POME) wastewater causes serious environmental pollution due to its high chemical oxygen demand (COD) and biochemical oxygen demand (BOD). Traditional ways for POME treatment have both economical and environmental disadvantages. In this study, a membrane anaerobic system (MAS) was used as an alternative, cost effective method for treating POME. Six steady states were attained as a part of a kinetic study that considered concentration ranges of 8,220 to 15,400 mg/l for mixed liquor suspended solids (MLSS) and 6,329 to 13,244 mg/l for mixed liquor volatile suspended solids (MLVSS). Kinetic equations from Monod, Contois and Chen & Hashimoto were employed to describe the kinetics of POME treatment at organic loading rates ranging from 2 to 13 kg COD/m3/d. throughout the experiment, the removal efficiency of COD was from 94.8 to 96.5% with hydraulic retention time, HRT from 400.6 to 5.7 days. The growth yield coefficient, Y was found to be 0.62gVSS/g COD the specific microorganism decay rate was 0.21 d-1 and the methane gas yield production rate was between 0.25 l/g COD/d and 0.58 l/g COD/d. Steady state influent COD concentrations increased from 18,302 mg/l in the first steady state to 43,500 mg/l in the sixth steady state. The minimum solids retention time, which was obtained from the three kinetic models ranged from 5 to 12.3 days. The k values were in the range of 0.35 – 0.519 g COD/ g VSS • d and values were between 0.26 and 0.379 d-1. The solids retention time (SRT) decreased from 800 days to 11.6 days. The complete treatment reduced the COD content to 2279 mg/l equivalent to a reduction of 94.8% reduction from the original.

Keywords: COD reduction, POME, kinetics, membrane, anaerobic, monod, contois equation.

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Authors: A. Chatterjee, A. Sarkar, N. Gayathri, P. Mukherjee, P. Barat

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An experimental study is presented on the effect of microstructural change on the Portevin-Le Chatelier effect behaviour of Al-2.5%Mg alloy. Tensile tests are performed on the as received and heat treated (at 400 ºC for 16 hours) samples for a wide range of strain rates. The serrations observed in the stress-time curve are investigated from statistical analysis point of view. Microstructures of the samples are characterized by optical metallography and X-ray diffraction. It is found that the excess vacancy generated due to heat treatment leads to decrease in the strain rate sensitivity and the increase in the number of stress drop occurrences per unit time during the PLC effect. The microstructural parameters like domain size, dislocation density have no appreciable effect on the PLC effect as far as the statistical behavior of the serrations is considered.

Keywords: Dynamic strain ageing, Heat treatment, Portevin-LeChatelier effect

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Authors: N. Ngadi, J. Abrahamson, C. Fee, K. Morison

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Adsorption of proteins onto a solid surface is believed to be the initial and controlling step in biofouling. A better knowledge of the fouling process can be obtained by controlling the formation of the first protein layer at a solid surface. A number of methods have been investigated to inhibit adsorption of proteins. In this study, the adsorption kinetics of

Keywords: E-casein, QCM-D, stainless steel, bimodal brush, PEG

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Authors: Zhiqing Zhang, Xiangong Zhou, Zihan Zhou

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Ground fissures can be seen in some cities all over the world. As a special urban geological disaster, ground fissures in Xi'an have caused great harm to infrastructure. Chang'an Road Interchange in Xi'an City is a bridge across ground fissures. The damage to Chang'an Road interchange is the most serious and typical. To study the influence of ground fissures on the bridge, we established a bridge monitoring system. The main monitoring items include elevation monitoring, structural displacement monitoring, etc. The monitoring results show that the typical failure is mainly reflected in the bridge deck damage caused by horizontal tension and vertical dislocation. For the construction of urban interchange spanning ground fissures, the interchange should be divided reasonably, a simple support structure with less restriction should be adopted, and the monitoring of supports should be strengthened to prevent the occurrence of beam falling.

Keywords: Bridge monitoring, ground fissures, typical disease, structural displacement.

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Authors: Albana Hasimi, Edlira Tako, Partizan Malkaj, Elvin Çomo, Blerina Papajani, Mirela Ndrita, Ledjan Malaj

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Many endeavors have been exerted during the last years for developing new artificial polymeric membranes, which fulfill the demanded conditions for biomedical uses. One of the most tested polymers is Poly(vinyl alcohol) [PVA]. Our teams are based on the possibility of using PVA for personal protective equipment against COVID-19. In personal protective equipment, we explore the possibility of modifying the properties of the polymer by adding Montmorillonite [MMT]. Heat-treatment above the glass transition temperature is used to improve mechanical properties mainly by increasing the crystallinity of the polymer, which acts as a physical network. Temperature-Modulated Differential Scanning Calorimetry (TMDSC) measurements indicated that the presence of 0.5% MMT in PVA causes a higher Tg value and shaped peak of crystallinity. Decomposition is observed at two of the melting points of the crystals during heating 25-240 oC and overlap of the recrystallization ridges during cooling 240-25 oC. This is indicative of the presence of two types (quality or structure) of polymer crystals. On the other hand, some indication of improvement of the quality of the crystals by heat-treatment is given by the distinct non-reversing contribution to melting. Data on sorption and transport of water in PVA films: PVA pure and PVA/MMT matrix, modified by thermal treatment are presented. The membranes become more rigid as a result of the heat treatment and because of this the water uptake is significantly lower in membranes. That is indicated by analysis of the resulting water uptake kinetics. The presence of 0.5% w/w of MMT has no significant impact on the properties of PVA membranes. Water uptake kinetics deviate from Fick’s law due to slow relaxation of glassy polymer matrix for all types of membranes.

Keywords: Crystallinity, montmorillonite, nanocomposite, poly(vinyl alcohol).

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Authors: Swati Tomar, Sunil Kumar Gupta

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Anammox is a novel and promising technology that has changed the traditional concept of biological nitrogen removal. The process facilitates direct oxidation of ammonical nitrogen under anaerobic conditions with nitrite as an electron acceptor without addition of external carbon sources. The present study investigated the feasibility of Anammox Hybrid Reactor (AHR) combining the dual advantages of suspended and attached growth media for biodegradation of ammonical nitrogen in wastewater. Experimental unit consisted of 4 nos. of 5L capacity AHR inoculated with mixed seed culture containing anoxic and activated sludge (1:1). The process was established by feeding the reactors with synthetic wastewater containing NH4-H and NO2-N in the ratio 1:1 at HRT (hydraulic retention time) of 1 day. The reactors were gradually acclimated to higher ammonium concentration till it attained pseudo steady state removal at a total nitrogen concentration of 1200 mg/l. During this period, the performance of the AHR was monitored at twelve different HRTs varying from 0.25-3.0 d with increasing NLR from 0.4 to 4.8 kg N/m3d. AHR demonstrated significantly higher nitrogen removal (95.1%) at optimal HRT of 1 day. Filter media in AHR contributed an additional 27.2% ammonium removal in addition to 72% reduction in the sludge washout rate. This may be attributed to the functional mechanism of filter media which acts as a mechanical sieve and reduces the sludge washout rate many folds. This enhances the biomass retention capacity of the reactor by 25%, which is the key parameter for successful operation of high rate bioreactors. The effluent nitrate concentration, which is one of the bottlenecks of anammox process was also minimised significantly (42.3-52.3 mg/L). Process kinetics was evaluated using first order and Grau-second order models. The first-order substrate removal rate constant was found as 13.0 d-1. Model validation revealed that Grau second order model was more precise and predicted effluent nitrogen concentration with least error (1.84±10%). A new mathematical model based on mass balance was developed to predict N2 gas in AHR. The mass balance model derived from total nitrogen dictated significantly higher correlation (R2=0.986) and predicted N2 gas with least error of precision (0.12±8.49%). SEM study of biomass indicated the presence of heterogeneous population of cocci and rod shaped bacteria of average diameter varying from 1.2-1.5 mm. Owing to enhanced NRE coupled with meagre production of effluent nitrate and its ability to retain high biomass, AHR proved to be the most competitive reactor configuration for dealing with nitrogen laden wastewater.

Keywords: Anammox, filter media, kinetics, nitrogen removal.

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Authors: Dong Xie, Jun Zhao, Yiming Weng

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The objective of this study was to synthesize and characterize the poly(alkenoic acid)s with different molecular structures, use these polymers to formulate a dental cement restorative, and study the effect of molecular structures on reaction kinetics, viscosity, and mechanical strengths of the formed polymers and cement restoratives. In this study, poly(alkenoic acid)s with different molecular structures were synthesized. The purified polymers were formulated with commercial Fuji II LC glass fillers to form the experimental cement restoratives. The reaction kinetics was studied via 1HNMR spectroscopy. The formed restoratives were evaluated using compressive strength, diametral tensile strength, flexural strength, hardness and wear-resistance tests. Specimens were conditioned in distilled water at 37oC for 24 h prior to testing. Fuji II LC restorative was used as control. The results show that the higher the arm number and initiator concentration, the faster the reaction was. It was also found that the higher the arm number and branching that the polymer had, the lower the viscosity of the polymer in water and the lower the mechanical strengths of the formed restorative. The experimental restoratives were 31-53% in compressive strength, 37- 55% in compressive modulus, 80-126% in diametral tensile strength, 76-94% in flexural strength, 4-21% in fracture toughness and 53-96% in hardness higher than Fuji II LC. For wear test, the experimental restoratives were only 5.4-13% of abrasive and 6.4-12% of attritional wear depths of Fuji II LC in each wear cycle. The aging study also showed that all the experimental restoratives increased their strength continuously during 30 days, unlike Fuji II LC. It is concluded that polymer molecular structures have significant and positive impact on mechanical properties of dental cement restoratives.

Keywords: Poly(alkenoic acid)s, molecular structures, dental cement, mechanical strength.

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Authors: A. Derardja

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The present work is motivated by the idea that the layer deformation in anisotropic elasticity can be estimated from the theory of interfacial dislocations. In effect, this work which is an extension of a previous approach given by one of the authors determines the anisotropic displacement fields and the critical thickness due to a complex biperiodic network of MDs lying just below the free surface in view of the arrangement of dislocations. The elastic fields of such arrangements observed along interfaces play a crucial part in the improvement of the physical properties of epitaxial systems. New results are proposed in anisotropic elasticity for hexagonal networks of MDs which contain intrinsic and extrinsic stacking faults. We developed, using a previous approach based on the relative interfacial displacement and a Fourier series formulation of the displacement fields, the expressions of elastic fields when there is a possible dissociation of MDs. The numerical investigations in the case of the observed system Si/(111)Si with low twist angles show clearly the effect of the anisotropy and thickness when the misfit networks are dissociated.

Keywords: Angular misfit, dislocation networks, plane interfaces, stacking faults.

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Authors: C. Patrascioiu, V. Matei, N. Nicolae

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The paper describes the experiments and the kinetic parameters calculus of the gasoil hydrofining. They are presented experimental results of gasoil hidrofining using Mo and promoted with Ni on aluminum support catalyst. The authors have adapted a kinetic model gasoil hydrofining. Using this proposed kinetic model and the experimental data they have calculated the parameters of the model. The numerical calculus is based on minimizing the difference between the experimental sulf concentration and kinetic model estimation.

Keywords: Hydrofining, kinetic, modeling, optimization.

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Authors: S. O. Adeosun, E. I. Akpan, S. A. Balogun, O. O. Taiwo

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A model to predict the plastic zone size for material under plane stress condition has been developed and verified experimentally. The developed model is a function of crack size, crack angle and material property (dislocation density). Simulation and validation results show that the model developed show good agreement with experimental results. Samples of low carbon steel (0.035%C) with included surface crack angles of 45o, 50o, 60o, 70o and 90o and crack depths of 2mm and 4mm were subjected to low strain rate between 0.48 x 10-3 s-1 – 2.38 x 10-3 s-1. The mechanical properties studied were ductility, tensile strength, modulus of elasticity, yield strength, yield strain, stress at fracture and fracture toughness. The experimental study shows that strain rate has no appreciable effect on the size of plastic zone while crack depth and crack angle plays an imperative role in determining the size of the plastic zone of mild steel materials.

Keywords: Applied stress, crack angle, crack size, material property, plastic zone size, strain rate.

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Authors: V. Golubev, A. Dosmakanbetova, A. Brener

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The purpose of this work is to establish the theoretical foundations for calculating and designing the sublimationcondensation processes in chemical apparatuses which are intended for production of ultrafine powders of crystalline and amorphous materials with controlled fractional composition. Theoretic analysis of the primary processes of nucleation and growth kinetics of the clusters according to the degree of super-saturation and the homogeneous or heterogeneous nature of nucleation has been carried out. The engineering design procedures of desublimation processes have been offered and tested for modification of the Claus process.

Keywords: Desublimation, controlled fraction composition, nucleation, ultrafine powders.

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Authors: Benedek Kovacs, Janos Toth

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Solutions are proposed for the central problem of estimating the reaction rate coefficients in homogeneous kinetics. The first is based upon the fact that the right hand side of a kinetic differential equation is linear in the rate constants, whereas the second one uses the technique of neural networks. This second one is discussed deeply and its advantages, disadvantages and conditions of applicability are analyzed in the mirror of the first one. Numerical analysis carried out on practical models using simulated data, and our programs written in Mathematica.

Keywords: Neural networks, parameter estimation, linear regression, kinetic models, reaction rate coefficients.

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Authors: Paola Lecca, Lorenzo Dematte

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Reactiondiffusion systems are mathematical models that describe how the concentration of one or more substances distributed in space changes under the influence of local chemical reactions in which the substances are converted into each other, and diffusion which causes the substances to spread out in space. The classical representation of a reaction-diffusion system is given by semi-linear parabolic partial differential equations, whose general form is ÔêétX(x, t) = DΔX(x, t), where X(x, t) is the state vector, D is the matrix of the diffusion coefficients and Δ is the Laplace operator. If the solute move in an homogeneous system in thermal equilibrium, the diffusion coefficients are constants that do not depend on the local concentration of solvent and of solutes and on local temperature of the medium. In this paper a new stochastic reaction-diffusion model in which the diffusion coefficients are function of the local concentration, viscosity and frictional forces of solvent and solute is presented. Such a model provides a more realistic description of the molecular kinetics in non-homogenoeus and highly structured media as the intra- and inter-cellular spaces. The movement of a molecule A from a region i to a region j of the space is described as a first order reaction Ai k- → Aj , where the rate constant k depends on the diffusion coefficient. Representing the diffusional motion as a chemical reaction allows to assimilate a reaction-diffusion system to a pure reaction system and to simulate it with Gillespie-inspired stochastic simulation algorithms. The stochastic time evolution of the system is given by the occurrence of diffusion events and chemical reaction events. At each time step an event (reaction or diffusion) is selected from a probability distribution of waiting times determined by the specific speed of reaction and diffusion events. Redi is the software tool, developed to implement the model of reaction-diffusion kinetics and dynamics. It is a free software, that can be downloaded from http://www.cosbi.eu. To demonstrate the validity of the new reaction-diffusion model, the simulation results of the chaperone-assisted protein folding in cytoplasm obtained with Redi are reported. This case study is redrawing the attention of the scientific community due to current interests on protein aggregation as a potential cause for neurodegenerative diseases.

Keywords: Reaction-diffusion systems, Fick's law, stochastic simulation algorithm.

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Authors: Javier Rivas, Olga Gimeno, Maria Carbajo, Teresa Borralho

Abstract:

Potassium monopersulfate has been decomposed in aqueous solution in the presence of Co(II). The effect of the main operating variables has been assessed. Minimum variations in pH exert a considerable influence on the process kinetics. Thus, when no pH adjustment is considered, the actual effect of variables like initial monopersulfate and/or catalyst concentration may be hindered. As expected, temperature enhances the monopersulfate decomposition rate by following the Arrhenius law. The activation energy in the proximity of 85 kJ/mol has been obtained. Amongst the different solids tested in the monopersulfate decomposition, only the perovskite LaTi0.15Cu0.85O3 has shown a significant catalytic activity.

Keywords: Monopersulfate, Oxone®, Sulfate radicals, Watertreatment.

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Authors: Muhammad A.Rauf, I.Shehadeh, Amal Ahmed, Ahmed Al-Zamly

Abstract:

Removal of Methylene Blue (MB) from aqueous solution by adsorbing it on Gypsum was investigated by batch method. The studies were conducted at 25°C and included the effects of pH and initial concentration of Methylene Blue. The adsorption data was analyzed by using the Langmuir, Freundlich and Tempkin isotherm models. The maximum monolayer adsorption capacity was found to be 36 mg of the dye per gram of gypsum. The data were also analyzed in terms of their kinetic behavior and was found to obey the pseudo second order equation.

Keywords: Adsorption, Dye, Gypsum, Kinetics, Methylene Blue.

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Authors: A. M. Tahsini

Abstract:

Numerical study of two dimensional supersonic hydrogen-air mixing layer is performed to investigate the effect of turbulence and chemical additive on ignition distance. Chemical reaction is treated using detail kinetics. Advection upstream splitting method is used to calculate the fluxes and one equation turbulence model is chosen here to simulate the considered problem. Hydrogen peroxide is used as an additive and the results show that inflow turbulence and chemical additive may drastically decrease the ignition delay in supersonic combustion.

Keywords: Ignition, Mixing layer, Numerical simulation, Supersonic combustion, Turbulence

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Authors: Simon Brown, Noorzaid Muhamad, David C Simcock

Abstract:

The kinetic properties of enzymes are often reported using the apparent KM and Vmax appropriate to the standard Michaelis-Menten enzyme. However, this model is inappropriate to enzymes that have more than one substrate or where the rate expression does not apply for other reasons. Consequently, it is desirable to have a means of estimating the appropriate kinetic parameters from the apparent values of KM and Vmax reported for each substrate. We provide a means of estimating the range within which the parameters should lie and apply the method to data for glutamate dehydrogenase from the nematode parasite of sheep Teladorsagia circumcincta.

Keywords: enzyme kinetics, glutamate dehydrogenase, intervalanalysis, parameter estimation.

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Authors: Fulya Aydın, Ayşe Kuleyin

Abstract:

The purpose of this study is to investigate the capacity of natural Turkish zeolite for NH4-N removal from landfill leachate. The effects of modification and initial concentration on the removal of NH4-N from leachate were also investigated. The kinetics of adsorption of NH4-N has been discussed using three kinetic models, i.e., the pseudo-second order model, the Elovich equation, the intraparticle diffuion model. Kinetic parameters and correlation coefficients were determined. Equilibrium isotherms for the adsorption of NH4-N were analyzed by Langmuir, Freundlich and Tempkin isotherm models. Langmuir isotherm model was found to best represent the data for NH4-N.

Keywords: Leachate, Ammonium, zeolite

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