DEFF Research Database (Denmark)
Chen, B. H.; Micheletti, M.; Baganz, F.; Woodley, John; Lye, G.J.
2009-01-01
. These can be both time consuming and expensive when working with the types of non-natural chiral intermediates important in pharmaceutical syntheses. This paper presents ail automated microscale approach to the rapid and cost effective generation of reliable kinetic models useful for bioconversion...... experimental design.]it comparison with conventional methodology, the modelling approach enabled a nearly 4-fold decrease in the number of experiments while the microwell experimentation enabled a 45-fold decrease in material requirements and a significant increase in experimental throughput. The approach is...
Advanced modelling, monitoring, and process control of bioconversion systems
Schmitt, Elliott C.
Production of fuels and chemicals from lignocellulosic biomass is an increasingly important area of research and industrialization throughout the world. In order to be competitive with fossil-based fuels and chemicals, maintaining cost-effectiveness is critical. Advanced process control (APC) and optimization methods could significantly reduce operating costs in the biorefining industry. Two reasons APC has previously proven challenging to implement for bioprocesses include: lack of suitable online sensor technology of key system components, and strongly nonlinear first principal models required to predict bioconversion behavior. To overcome these challenges batch fermentations with the acetogen Moorella thermoacetica were monitored with Raman spectroscopy for the conversion of real lignocellulosic hydrolysates and a kinetic model for the conversion of synthetic sugars was developed. Raman spectroscopy was shown to be effective in monitoring the fermentation of sugarcane bagasse and sugarcane straw hydrolysate, where univariate models predicted acetate concentrations with a root mean square error of prediction (RMSEP) of 1.9 and 1.0 g L-1 for bagasse and straw, respectively. Multivariate partial least squares (PLS) models were employed to predict acetate, xylose, glucose, and total sugar concentrations for both hydrolysate fermentations. The PLS models were more robust than univariate models, and yielded a percent error of approximately 5% for both sugarcane bagasse and sugarcane straw. In addition, a screening technique was discussed for improving Raman spectra of hydrolysate samples prior to collecting fermentation data. Furthermore, a mechanistic model was developed to predict batch fermentation of synthetic glucose, xylose, and a mixture of the two sugars to acetate. The models accurately described the bioconversion process with an RMSEP of approximately 1 g L-1 for each model and provided insights into how kinetic parameters changed during dual substrate
Bioconversion of lignin model compounds with oleaginous Rhodococci
Energy Technology Data Exchange (ETDEWEB)
Kosa, Matyas; Ragauskas, Arthur J. [Georgia Institute of Technology, Atlanta, GA (United States). Dept. of Chemistry and Biochemistry
2012-01-15
Although economically efficient biomass conversion depends on the utilization of the complete cell wall (biorefinery concept), including polysaccharides and lignin, current biofuels research concentrate mostly on cellulose conversion, while lignin is viewed as a side-product that is used primarily as a thermal resource. Microbiological conversion of lignin is almost exclusive to fungi, usually resulting in increased cell mass and lignolytic enzymes. Some bacteria can also degrade lignin-related compounds using the {beta}-ketoadipate pathway; for example, Rhodococcus opacus DSM 1069 can degrade coniferyl alcohol and grow on it as sole carbon source. Moreover, this strain belongs to the actinomycetes group that is also known for oleaginous species with lipid accumulation over 20%. Present work shows that R. opacus DSM 1069 and PD630 strains under nitrogen limiting conditions can convert lignin model compounds into triacylglycerols, also known as neutral lipids. 4-Hydroxybenzoic and vanillic acid lignin model compounds were used as sole carbon sources, and after brief adaptation periods, the cells not only began growing but accumulated lipids to the level of oleaginicity. These lipids were extracted for transesterification and analysis of fatty acid methyl esters showed good composition for biodiesel applications with no aromatics. Furthermore, the two strains showed distinct substrate metabolism and product profiles. (orig.)
Fernández-Naveira, Ánxela; Abubackar, Haris Nalakath; Veiga, María C; Kennes, Christian
2016-05-01
Butanol production from carbon monoxide-rich waste gases or syngas is an attractive novel alternative to the conventional acetone-butanol-ethanol (ABE) fermentation. Solvent toxicity is a key factor reported in ABE fermentation with carbohydrates as substrates. However, in the gas-fermentation process, kinetic aspects and the inhibition effect of solvents have not thoroughly been studied. Therefore, different batch bottle experiments were carried out with the bacterial species Clostridium carboxidivorans using CO as carbon source for butanol-ethanol fermentation. A maximum specific growth rate of 0.086 ± 0.004 h(-1) and a biomass yield of 0.011 gbiomass/gCO were found, which is significantly lower than in other clostridia grown on sugars. Besides, three assays were carried out to check the inhibitory effect of butanol, ethanol, and their mixtures. Butanol had a higher inhibitory effect on the cells than ethanol and showed a lower IC50, reduced growth rate, and slower CO consumption with increasing alcohol concentrations. A concentration of 14-14.50 g/L butanol caused 50 % growth inhibition in C. carboxidivorans, and 20 g/L butanol resulted in complete inhibition, with a growth rate of 0 h(-1). Conversely, 35 g/L ethanol decreased by 50 % the final biomass concentration respect to the control and yielded the lowest growth rate of 0.024 h(-1). The inhibitory effect of mixtures of both alcohols was also checked adding similar, near identical, concentrations of each one. Growth decreased by 50 % in the presence of a total concentration of alcohols of 16.22 g/L, consisting of similar amounts of each alcohol. Occasional differences in initially added concentrations of alcohols were minimal. The lowest growth rate (0.014 h(-1)) was observed at the highest concentration assayed (25 g/L). PMID:26921183
Németh, Aron; Sevella, Béla
2008-01-01
Glycerol is a renewable resource for it is formed as a byproduct during biodiesel production. Because of its large volume production, it seems to be a good idea to develop a technology that converts this waste into products of high value, for example, to 1,3-propanediol (1,3-PD). We suggested an enzymatic bioconversion in a membrane reactor in which the NAD coenzyme can be regenerated, and three key enzymes are retained by a 10-kDa ultrafilter membrane. Unfortunately, some byproducts also formed during successful glycerol to 1,3-PD bioconversion runs, as we used crude enzyme solution of Klebsiella pneumoniae. To study the possibilities to avoid this byproduct formation, we built a mathematical description of this system. The model was also used for simulation bioconversions of high glycerol concentration with and without elimination of byproduct formation and of continuous operation. PMID:18415986
International Nuclear Information System (INIS)
A normalized form of the point kinetics equations, a prompt jump approximation, and the Nordheim-Fuchs model are used to model nuclear systems. Reactivity feedback mechanisms considered include volumetric expansion, thermal neutron temperature effect, Doppler effect and void formation. A sample problem of an excursion occurring in a plutonium solution accidentally formed in a glovebox is presented
Oxidative desulfurization: kinetic modelling.
Dhir, S; Uppaluri, R; Purkait, M K
2009-01-30
Increasing environmental legislations coupled with enhanced production of petroleum products demand, the deployment of novel technologies to remove organic sulfur efficiently. This work represents the kinetic modeling of ODS using H(2)O(2) over tungsten-containing layered double hydroxide (LDH) using the experimental data provided by Hulea et al. [V. Hulea, A.L. Maciuca, F. Fajula, E. Dumitriu, Catalytic oxidation of thiophenes and thioethers with hydrogen peroxide in the presence of W-containing layered double hydroxides, Appl. Catal. A: Gen. 313 (2) (2006) 200-207]. The kinetic modeling approach in this work initially targets the scope of the generation of a superstructure of micro-kinetic reaction schemes and models assuming Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. Subsequently, the screening and selection of above models is initially based on profile-based elimination of incompetent schemes followed by non-linear regression search performed using the Levenberg-Marquardt algorithm (LMA) for the chosen models. The above analysis inferred that Eley-Rideal mechanism describes the kinetic behavior of ODS process using tungsten-containing LDH, with adsorption of reactant and intermediate product only taking place on the catalyst surface. Finally, an economic index is presented that scopes the economic aspects of the novel catalytic technology with the parameters obtained during regression analysis to conclude that the cost factor for the catalyst is 0.0062-0.04759 US $ per barrel. PMID:18541367
Oxidative desulfurization: Kinetic modelling
International Nuclear Information System (INIS)
Increasing environmental legislations coupled with enhanced production of petroleum products demand, the deployment of novel technologies to remove organic sulfur efficiently. This work represents the kinetic modeling of ODS using H2O2 over tungsten-containing layered double hydroxide (LDH) using the experimental data provided by Hulea et al. [V. Hulea, A.L. Maciuca, F. Fajula, E. Dumitriu, Catalytic oxidation of thiophenes and thioethers with hydrogen peroxide in the presence of W-containing layered double hydroxides, Appl. Catal. A: Gen. 313 (2) (2006) 200-207]. The kinetic modeling approach in this work initially targets the scope of the generation of a superstructure of micro-kinetic reaction schemes and models assuming Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. Subsequently, the screening and selection of above models is initially based on profile-based elimination of incompetent schemes followed by non-linear regression search performed using the Levenberg-Marquardt algorithm (LMA) for the chosen models. The above analysis inferred that Eley-Rideal mechanism describes the kinetic behavior of ODS process using tungsten-containing LDH, with adsorption of reactant and intermediate product only taking place on the catalyst surface. Finally, an economic index is presented that scopes the economic aspects of the novel catalytic technology with the parameters obtained during regression analysis to conclude that the cost factor for the catalyst is 0.0062-0.04759 US $ per barrel
Modeling chemical kinetics graphically
A. Heck
2012-01-01
In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could h
LLNL Chemical Kinetics Modeling Group
Energy Technology Data Exchange (ETDEWEB)
Pitz, W J; Westbrook, C K; Mehl, M; Herbinet, O; Curran, H J; Silke, E J
2008-09-24
The LLNL chemical kinetics modeling group has been responsible for much progress in the development of chemical kinetic models for practical fuels. The group began its work in the early 1970s, developing chemical kinetic models for methane, ethane, ethanol and halogenated inhibitors. Most recently, it has been developing chemical kinetic models for large n-alkanes, cycloalkanes, hexenes, and large methyl esters. These component models are needed to represent gasoline, diesel, jet, and oil-sand-derived fuels.
Modelling heart rate kinetics.
Directory of Open Access Journals (Sweden)
Maria S Zakynthinaki
Full Text Available The objective of the present study was to formulate a simple and at the same time effective mathematical model of heart rate kinetics in response to movement (exercise. Based on an existing model, a system of two coupled differential equations which give the rate of change of heart rate and the rate of change of exercise intensity is used. The modifications introduced to the existing model are justified and discussed in detail, while models of blood lactate accumulation in respect to time and exercise intensity are also presented. The main modification is that the proposed model has now only one parameter which reflects the overall cardiovascular condition of the individual. The time elapsed after the beginning of the exercise, the intensity of the exercise, as well as blood lactate are also taken into account. Application of the model provides information regarding the individual's cardiovascular condition and is able to detect possible changes in it, across the data recording periods. To demonstrate examples of successful numerical fit of the model, constant intensity experimental heart rate data sets of two individuals have been selected and numerical optimization was implemented. In addition, numerical simulations provided predictions for various exercise intensities and various cardiovascular condition levels. The proposed model can serve as a powerful tool for a complete means of heart rate analysis, not only in exercise physiology (for efficiently designing training sessions for healthy subjects but also in the areas of cardiovascular health and rehabilitation (including application in population groups for which direct heart rate recordings at intense exercises are not possible or not allowed, such as elderly or pregnant women.
International Nuclear Information System (INIS)
Highlights: ► We have studied the coupling among gas, plasma and surface in the divertor region. ► A one-dimensional PIC-DSMC model has been developed. ► Profiles of density and temperature of all the species involved have been provided. ► MAR processes are effective in a region smaller than 1.5 mm from the divertor plate. ► For regions more distant, the ionization of atoms, produced by MAR, starts to occur. - Abstract: The coupled dynamics and kinetics between gas and plasma in the divertor region is studied by means of a one-dimensional Particle in Cell-Direct Simulation Monte Carlo (PIC-DSMC) model. In particular, the collision-induced vibrational excitation/relaxation of H2 molecules and particle–surface interaction (vibrational relaxation and recombinative desorption) have been considered in detail to estimate the importance of plasma volumetric recombination by molecular assisted reaction (MAR). Spatially resolved results show that MAR processes are effective very close to the divertor plate in a region smaller than 1.5 mm from the divertor plate. For regions more distant the ionization of atoms, produced by MAR, starts to make molecular assisted recombination an ineffective reaction.
A comprehensive model of anaerobic bioconversion of complex substrates to biogas
DEFF Research Database (Denmark)
Angelidaki, Irini; Ellegaard, Lars; Ahring, Birgitte Kiær
1999-01-01
A dynamic model describing the anaerobic degradation of complex material, and codigestion of different types of wastes, was developed based on a model previously described (Angelidaki et al., 1993). in the model, the substrate is described by its composition of basic organic components, i.e., car...... proteinous wastewater and with bentonite-bound oil, which is a waste with high content of lipids. (C) 1999 John Wiley & Sons, Inc. Biotechnol Bioeng 63: 363-372, 1999....
Crystallization Kinetics within a Generic Modelling Framework
DEFF Research Database (Denmark)
Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist; Gani, Rafiqul
An existing generic modelling framework has been expanded with tools for kinetic model analysis. The analysis of kinetics is carried out within the framework where kinetic constitutive models are collected, analysed and utilized for the simulation of crystallization operations. A modelling...... procedure is proposed to gain the information of crystallization operation kinetic model analysis and utilize this for faster evaluation of crystallization operations....
Chemical kinetics and combustion modeling
Energy Technology Data Exchange (ETDEWEB)
Miller, J.A. [Sandia National Laboratories, Livermore, CA (United States)
1993-12-01
The goal of this program is to gain qualitative insight into how pollutants are formed in combustion systems and to develop quantitative mathematical models to predict their formation rates. The approach is an integrated one, combining low-pressure flame experiments, chemical kinetics modeling, theory, and kinetics experiments to gain as clear a picture as possible of the process in question. These efforts are focused on problems involved with the nitrogen chemistry of combustion systems and on the formation of soot and PAH in flames.
Kinetic Modeling of Divertor Plasma
Ishiguro, Seiji; Hasegawa, Hiroki; Pianpanit, Theerasarn
2015-11-01
Particle-in-Cell (PIC) simulation with the Monte Carlo collisions and the cumulative scattering angle coulomb collision can present kinetic dynamics of divertor plasmas. We are developing two types of PIC codes. The first one is the three dimensional bounded PIC code where three dimensional kinetic dynamics of blob is studied and current flow structures related to sheath formation are unveiled. The second one is the one spatial three velocity space dimensional (1D3V) PIC code with the Monte Carlo collisions where formation of detach plasma is studied. First target of our research is to construct self-consistent full kinetic simulation modeling of the linear divertor simulation experiments. This work is performed with the support and under the auspices of NIFS Collaboration Research program (NIFS15KNSS059, NIFS14KNXN279, and NIFS13KNSS038) and the Research Cooperation Program on Hierarchy and Holism in Natural Science at NINS.
Quantum kinetic Heisenberg models: a unique dynamics
International Nuclear Information System (INIS)
We suggest that the dynamics Glauber embodied in his kinetic Ising model can be introduced similarly and in an apparently unique way, into the quantum statistical mechanics of the quantum-integrable models like the Heisenberg, sine-Gordon and Massive Thirring models. The latter may suggest an extension of the theory to unique kinetic Ising models in two dimensions. The kinetic repulsive bose gas which is studied in detail in the steady state seems to be a solvable kinetic model. (author)
Spectral method for a kinetic swarming model
Gamba, Irene M.; Haack, Jeffrey R.; Motsch, Sebastien
2015-09-01
In this paper we present the first numerical method for a kinetic description of the Vicsek swarming model. The kinetic model poses a unique challenge, as there is a distribution dependent collision invariant to satisfy when computing the interaction term. We use a spectral representation linked with a discrete constrained optimization to compute these interactions. To test the numerical scheme we investigate the kinetic model at different scales and compare the solution with the microscopic and macroscopic descriptions of the Vicsek model. We observe that the kinetic model captures key features such as vortex formation and traveling waves.
Kinetics model for lutate dosimetry
Energy Technology Data Exchange (ETDEWEB)
Lima, M.F.; Mesquita, C.H., E-mail: mflima@ipen.br, E-mail: chmesqui@ipen.br [Instituto de Pesquisas Energeticas (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)
2013-11-01
The use of compartmental analysis to predict the behavior of drugs in the organism is considered the better option among numerous methods employed in pharmacodynamics. A six compartments model was developed to determinate the kinetic constants of 177Lu-DOTATATO biodistribution using data from one published study with 67 patients treated by PRRT (Peptide receptor radionuclide therapy) and followed by CT during 68,25 hours. The compartmental analysis was made using the software AnaComp Registered-Sign . The influence of the time pos-injection over the dose assessment was studied taking into account the renal excretion management by aminoacid coinfusion, whose direct effects persist in the first day. The biodistribution curve was split in five sectors: 0-0.25h; 0-3.25h; 3.25-24.25h; 24.25-68.25h and 3.25-68.25h. After the examination of that influence, the study was concentrated in separate the biodistribution curve in two phases. Phase 1: governed by uptake from the blood, considering the time pos-injection until 3.25h and phase 2: governed by renal excretion, considering the time pos-injection from 3.25h to 68.25h. The model considered the organs and tissues superposition in the CT image acquisition by sampling parameters as the contribution of the the activity concentration in blood and relation between the sizes of the whole body and measured organs. The kinetic constants obtained from each phase (1 and 2) were used in dose assessment to patients in 26 organs and tissues described by MIRD. Dosimetry results were in agreement with the available results from literature, restrict to whole body, kidneys, bone marrow, spleen and liver. The advantage of the proposed model is the compartmental method quickness and power to estimate dose in organs and tissues, including tumor that, in the most part, were not discriminate by voxels of phantoms built using CT images. (author)
Kinetics model for lutate dosimetry
International Nuclear Information System (INIS)
The use of compartmental analysis to predict the behavior of drugs in the organism is considered the better option among numerous methods employed in pharmacodynamics. A six compartments model was developed to determinate the kinetic constants of 177Lu-DOTATATO biodistribution using data from one published study with 67 patients treated by PRRT (Peptide receptor radionuclide therapy) and followed by CT during 68,25 hours. The compartmental analysis was made using the software AnaComp®. The influence of the time pos-injection over the dose assessment was studied taking into account the renal excretion management by aminoacid coinfusion, whose direct effects persist in the first day. The biodistribution curve was split in five sectors: 0-0.25h; 0-3.25h; 3.25-24.25h; 24.25-68.25h and 3.25-68.25h. After the examination of that influence, the study was concentrated in separate the biodistribution curve in two phases. Phase 1: governed by uptake from the blood, considering the time pos-injection until 3.25h and phase 2: governed by renal excretion, considering the time pos-injection from 3.25h to 68.25h. The model considered the organs and tissues superposition in the CT image acquisition by sampling parameters as the contribution of the the activity concentration in blood and relation between the sizes of the whole body and measured organs. The kinetic constants obtained from each phase (1 and 2) were used in dose assessment to patients in 26 organs and tissues described by MIRD. Dosimetry results were in agreement with the available results from literature, restrict to whole body, kidneys, bone marrow, spleen and liver. The advantage of the proposed model is the compartmental method quickness and power to estimate dose in organs and tissues, including tumor that, in the most part, were not discriminate by voxels of phantoms built using CT images. (author)
Kinetic model for erythrocyte aggregation.
Bertoluzzo, S M; Bollini, A; Rasia, M; Raynal, A
1999-01-01
It is well known that light transmission through blood is the most widely utilized method for the study of erythrocyte aggregation. The curves obtained had been considered empirically as exponential functions. In consequence, the process becomes characterized by an only parameter that varies with all the process factors without discrimination. In the present paper a mathematical model for RBC aggregation process is deduced in accordance with von Smoluchowski's theory about the kinetics of colloidal particles agglomeration. The equation fitted the experimental pattern of the RBC suspension optical transmittance closely and contained two parameters that estimate the most important characteristics of the aggregation process separately, i.e., (1) average size of rouleaux at equilibrium and (2) aggregation rate. The evaluation of the method was assessed by some factors affecting erythrocyte aggregation, such as temperature, plasma dilutions, Dextran 500, Dextran 70 and PVP 360, at different media concentrations, cellular membrane alteration by the alkylating agent TCEA, and decrease of medium osmolarity. Results were interpreted considering the process characteristics estimated by the parameters, and there were also compared with similar studies carried out by other authors with other methods. This analysis allowed us to conclude that the equation proposed is reliable and useful to study erythrocyte aggregation. PMID:10660481
Chemical Kinetic Modeling of 2-Methylhexane Combustion
Mohamed, Samah Y.
2015-03-30
Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important for investigating the combustion behavior of diesel, gasoline, and aviation fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values and rate rules. These update provides a better agreement with rapid compression machine measurements of ignition delay time, while also strengthening the fundamental basis of the model.
A mathematical model for iodine kinetics
International Nuclear Information System (INIS)
A mathematical model for the iodine kinetics in thyroid is presented followed by its analytical solution. An eletroanalogical model is also developed for a simplified stage and another is proposed for the main case
Modeling and kinetics research of IGR reactor
International Nuclear Information System (INIS)
The effort addresses issues related to modeling and studying of IGR reactor dynamic behavior; an example of IGR reactor kinetics model realization and study results in time and frequency domains are given. (author)
Modeling of Reactor Kinetics and Dynamics
Energy Technology Data Exchange (ETDEWEB)
Matthew Johnson; Scott Lucas; Pavel Tsvetkov
2010-09-01
In order to model a full fuel cycle in a nuclear reactor, it is necessary to simulate the short time-scale kinetic behavior of the reactor as well as the long time-scale dynamics that occur with fuel burnup. The former is modeled using the point kinetics equations, while the latter is modeled by coupling fuel burnup equations with the kinetics equations. When the equations are solved simultaneously with a nonlinear equation solver, the end result is a code with the unique capability of modeling transients at any time during a fuel cycle.
Kinetic exchange models for social opinion formation
Lallouache, Mehdi; Chakrabarti, Bikas K
2010-01-01
We propose a minimal model for the collective dynamics of opinion formation in the society, by modifying kinetic exchange dynamics studied in the context of income, money or wealth distributions in a society.
Kinetic modeling of BN deposition by PECVD
International Nuclear Information System (INIS)
We present kinetic modeling of BN deposition by PECVD in the system B-N-H-X where X represents the gases F, Cl, Br or O, respectively. In the first step the thermodynamic data as well as kinetic coefficients are collected from literature and compared with each others. The kinetic coefficients also include the most important plasma reactions. With data set up selected calculations were performed in the program ''CHEMKIN''. Kinetic modeling was executed with the perfectly stirred reactor model. This model requires modeling of volume reactions as well as reactions on the surface. The rate coefficients for the surface reactions are investigated through parameter studies. Results of these parameter studies are compared with data known from experiments to obtain the probably way of reaction mechanisms. Data from kinetic modeling are also compared with results from calculations in thermodynamic equilibrium. Results of kinetic and equilibrium modeling show that the range where BN can be deposited is very sensitive to the mole fraction of the species X which is used. Using oxygen as well as fluorine there exist only few parameter compositions to deposit BN. These parameter sets are very important in relation to possible etching effects in PECVD of c-BN deposition
Chemical Kinetic Modeling of Advanced Transportation Fuels
Energy Technology Data Exchange (ETDEWEB)
PItz, W J; Westbrook, C K; Herbinet, O
2009-01-20
Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.
Kinetic models for polymers with inertial effects
Degond, Pierre; Liu, Hailiang
2009-01-01
Novel kinetic models for both Dumbbell-like and rigid-rod like polymers are derived, based on the probability distribution function $f(t, x, n, \\dot n)$ for a polymer molecule positioned at $x$ to be oriented along direction $n$ while embedded in a $\\dot n$ environment created by inertial effects. It is shown that the probability distribution function of the extended model, when converging, will lead to well accepted kinetic models when inertial effects are ignored such as the Doi models for ...
Kinetic exchange models for social opinion formation
Lallouache, Mehdi; Chakraborti, Anirban; Chakrabarti, Bikas K.
2010-01-01
We propose a minimal model for the collective dynamics of opinion formation in the society, by modifying kinetic exchange dynamics studied in the context of income, money or wealth distributions in a society. This model has an intriguing spontaneous symmetry breaking transition.
Crystallization Kinetics within a Generic Modeling Framework
DEFF Research Database (Denmark)
Meisler, Kresten Troelstrup; von Solms, Nicolas; Gernaey, Krist V.;
2014-01-01
A new and extended version of a generic modeling framework for analysis and design of crystallization operations is presented. The new features of this framework are described, with focus on development, implementation, identification, and analysis of crystallization kinetic models. Issues relate...
Thermodynamic and kinetic modelling: creep resistant materials
DEFF Research Database (Denmark)
Hald, John; Korcakova, L.; Danielsen, Hilmar Kjartansson;
2008-01-01
The use of thermodynamic and kinetic modelling of microstructure evolution in materials exposed to high temperatures in power plants is demonstrated with two examples. Precipitate stability in martensitic 9–12%Cr steels is modelled including equilibrium phase stability, growth of Laves phase part...
Bioconversion of Cheese Waste (Whey)
International Nuclear Information System (INIS)
The US dairy industry produces 67 billion pounds of cheese whey annually. A waste by-product of cheese production, whey consists of water, milk sugar (lactose), casein (protein), and salts amounting to about 7% total solids. Ultrafiltration is used to concentrate cheese whey into a protein-rich foodstuff; however, it too produces a waste stream, known as ''whey permeate,'' (rejected water, lactose, and salts from the membrane). Whey permeate contains about 4.5% lactose and requires treatment to reduce the high BOD (biological oxygen demand) before disposal. Ab Initio, a small business with strong chemistry and dairy processing background, desired help in developing methods for bioconversion of whey permeate lactose into lactic acid. Lactic acid is an organic acid primarily used as an acidulant in the food industry. More recently it has been used to produce polylactic acid, a biodegradable polymer and as a new method to treat meat carcasses to combat E. coli bacteria. Conversion of whey permeate to lactic acid is environmentally sound because it produces a valued product from an otherwise waste stream. FM and T has expertise in bioconversion processes and analytical techniques necessary to characterize biomass functions. The necessary engineering and analytical services for pilot biomass monitoring, process development, and purification of crude lactic acid were available at this facility
Kinetic models with randomly perturbed binary collisions
Bassetti, Federico; Toscani, Giuseppe
2010-01-01
We introduce a class of Kac-like kinetic equations on the real line, with general random collisional rules, which include as particular cases models for wealth redistribution in an agent-based market or models for granular gases with a background heat bath. Conditions on these collisional rules which guarantee both the existence and uniqueness of equilibrium profiles and their main properties are found. We show that the characterization of these stationary solutions is of independent interest, since the same profiles are shown to be solutions of different evolution problems, both in the econophysics context and in the kinetic theory of rarefied gases.
Kinetic and hydrodynamic models of chemotactic aggregation
Chavanis, Pierre-Henri
2007-01-01
We derive general kinetic and hydrodynamic models of chemotactic aggregation that describe certain features of the morphogenesis of biological colonies (like bacteria, amoebae, endothelial cells or social insects). Starting from a stochastic model defined in terms of N coupled Langevin equations, we derive a nonlinear mean field Fokker-Planck equation governing the evolution of the distribution function of the system in phase space. By taking the successive moments of this kinetic equation and using a local thermodynamic equilibrium condition, we derive a set of hydrodynamic equations involving a damping term. In the limit of small frictions, we obtain a hyperbolic model describing the formation of network patterns (filaments) and in the limit of strong frictions we obtain a parabolic model which is a generalization of the standard Keller-Segel model describing the formation of clusters (clumps). Our approach connects and generalizes several models introduced in the chemotactic literature. We discuss the anal...
Kinetic approach in magnetospheric plasma transport modeling
International Nuclear Information System (INIS)
The need for a kinetic approach in magnetospheric plasma transport problems is reviewed, as are the trends in its recent applications. The need for kinetic modeling is particularly obvious when confronted with the astonishing variety of magnetospheric particle measurements that display compelling energy and pitch angle-related spatial and/or temporal dispersion, and various types of highly non-Maxwellian features in the distribution functions. Global problems in which the kinetic approach has recently been applied include solar wind plasma injection and dispersion over the cusp, substorm particle injection near synchronous orbit, synergistic energization of ionospheric ions into ring current populations by waves and induced electric field-driven convection, and ionospheric outflow from restricted source regions into the magnetosphere. Kinetic modeling can include efforts ranging from test-particle techniques to particle-in-cell studies, and this range is considered here. There are some areas where fluid and kinetic approaches have been combined or patched together, and these will be briefly discussed. 131 references
Kinetics model development of cocoa bean fermentation
Kresnowati, M. T. A. P.; Gunawan, Agus Yodi; Muliyadini, Winny
2015-12-01
Although Indonesia is one of the biggest cocoa beans producers in the world, Indonesian cocoa beans are oftenly of low quality and thereby frequently priced low in the world market. In order to improve the quality, adequate post-harvest cocoa processing techniques are required. Fermentation is the vital stage in series of cocoa beans post harvest processing which could improve the quality of cocoa beans, in particular taste, aroma, and colours. During the fermentation process, combination of microbes grow producing metabolites that serve as the precursors for cocoa beans flavour. Microbial composition and thereby their activities will affect the fermentation performance and influence the properties of cocoa beans. The correlation could be reviewed using a kinetic model that includes unstructured microbial growth, substrate utilization and metabolic product formation. The developed kinetic model could be further used to design cocoa bean fermentation process to meet the expected quality. Further the development of kinetic model of cocoa bean fermentation also serve as a good case study of mixed culture solid state fermentation, that has rarely been studied. This paper presents the development of a kinetic model for solid-state cocoa beans fermentation using an empirical approach. Series of lab scale cocoa bean fermentations, either natural fermentations without starter addition or fermentations with mixed yeast and lactic acid bacteria starter addition, were used for model parameters estimation. The results showed that cocoa beans fermentation can be modelled mathematically and the best model included substrate utilization, microbial growth, metabolites production and its transport. Although the developed model still can not explain the dynamics in microbial population, this model can sufficiently explained the observed changes in sugar concentration as well as metabolic products in the cocoa bean pulp.
Modeling inhomogeneous DNA replication kinetics.
Directory of Open Access Journals (Sweden)
Michel G Gauthier
Full Text Available In eukaryotic organisms, DNA replication is initiated at a series of chromosomal locations called origins, where replication forks are assembled proceeding bidirectionally to replicate the genome. The distribution and firing rate of these origins, in conjunction with the velocity at which forks progress, dictate the program of the replication process. Previous attempts at modeling DNA replication in eukaryotes have focused on cases where the firing rate and the velocity of replication forks are homogeneous, or uniform, across the genome. However, it is now known that there are large variations in origin activity along the genome and variations in fork velocities can also take place. Here, we generalize previous approaches to modeling replication, to allow for arbitrary spatial variation of initiation rates and fork velocities. We derive rate equations for left- and right-moving forks and for replication probability over time that can be solved numerically to obtain the mean-field replication program. This method accurately reproduces the results of DNA replication simulation. We also successfully adapted our approach to the inverse problem of fitting measurements of DNA replication performed on single DNA molecules. Since such measurements are performed on specified portion of the genome, the examined DNA molecules may be replicated by forks that originate either within the studied molecule or outside of it. This problem was solved by using an effective flux of incoming replication forks at the model boundaries to represent the origin activity outside the studied region. Using this approach, we show that reliable inferences can be made about the replication of specific portions of the genome even if the amount of data that can be obtained from single-molecule experiments is generally limited.
Compartmental modeling and tracer kinetics
Anderson, David H
1983-01-01
This monograph is concerned with mathematical aspects of compartmental an alysis. In particular, linear models are closely analyzed since they are fully justifiable as an investigative tool in tracer experiments. The objective of the monograph is to bring the reader up to date on some of the current mathematical prob lems of interest in compartmental analysis. This is accomplished by reviewing mathematical developments in the literature, especially over the last 10-15 years, and by presenting some new thoughts and directions for future mathematical research. These notes started as a series of lectures that I gave while visiting with the Division of Applied ~1athematics, Brown University, 1979, and have developed in to this collection of articles aimed at the reader with a beginning graduate level background in mathematics. The text can be used as a self-paced reading course. With this in mind, exercises have been appropriately placed throughout the notes. As an aid in reading the material, the e~d of a ...
Thermoluminescence of zircon: a kinetic model
Turkin, AA; Van Es, HJ; Vainshtein, DI; den Hartog, HW
2003-01-01
The mineral zircon, ZrSiO4, belongs to a class of promising materials for geochronometry by means of thermoluminescence (TL) dating. The development of a reliable and reproducible method for TL dating with zircon requires detailed knowledge of the processes taking place during exposure to ionizing radiation, long-term storage, annealing at moderate temperatures and heating at a constant rate (TL measurements). To understand these processes one needs a kinetic model of TL. This paper is devote...
A kinetic model of zircon thermoluminescence
Turkin, A.A.; Es, H.J. van; Vainshtein, D.I.; Hartog, H.W. den
2002-01-01
A kinetic model of zircon thermoluminescence (TL) has been constructed to simulate the processes and stages relevant to thermoluminescent dating such as: filling of electron and hole traps during the excitation stage both for natural and laboratory irradiation; the time dependence of fading after laboratory irradiation; TL experiments both after laboratory and natural irradiation. The goal is to inspect qualitative behavior of the system and to unravel the processes and determine the paramete...
A mathematical model on germinal center kinetics andtermination
DEFF Research Database (Denmark)
Kesmir, Can; De Boer, R.J.
1999-01-01
We devise a mathematical model to study germinal center (GC) kinetics. Earlier models for GC kinetics areextended by explicitly modeling 1) the cell division history of centroblasts, 2) the Ag uptake by centrocytes,and 3) T cell dynamics. Allowing for T cell kinetics and T-B cell interactions, we...
MATHEMATICAL MODELING OF ORANGE SEED DRYING KINETICS
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Daniele Penteado Rosa
2015-06-01
Full Text Available Drying of orange seeds representing waste products from juice processing was studied in the temperatures of 40, 50, 60 and 70 °C and drying velocities of 0.6, 1.0 and 1.4 m/s. Experimental drying kinetics of orange seeds were obtained using a convective air forced dryer. Three thin-layer models: Page model, Lewis model, and the Henderson-Pabis model and the diffusive model were used to predict the drying curves. The Henderson-Pabis and the diffusive models show the best fitting performance and statistical evaluations. Moreover, the temperature dependence on the effective diffusivity followed an Arrhenius relationship, and the activation energies ranging from 16.174 to 16.842 kJ/mol
Cluster kinetics model for mixtures of glassformers.
Brenskelle, Lisa A; McCoy, Benjamin J
2007-10-14
For glassformers we propose a binary mixture relation for parameters in a cluster kinetics model previously shown to represent pure compound data for viscosity and dielectric relaxation as functions of either temperature or pressure. The model parameters are based on activation energies and activation volumes for cluster association-dissociation processes. With the mixture parameters, we calculated dielectric relaxation times and compared the results to experimental values for binary mixtures. Mixtures of sorbitol and glycerol (seven compositions), sorbitol and xylitol (three compositions), and polychloroepihydrin and polyvinylmethylether (three compositions) were studied. PMID:17935407
Thermodynamically consistent model calibration in chemical kinetics
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Goutsias John
2011-05-01
Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new
Bioconversion of Rebaudioside I from Rebaudioside A
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Indra Prakash
2014-10-01
Full Text Available To supply the increasing demand of natural high potency sweeteners to reduce the calories in food and beverages, we have looked to steviol glycosides. In this work we report the bioconversion of rebaudioside A to rebaudioside I using a glucosyltransferase enzyme. This bioconversion reaction adds one sugar unit with a 1→3 linkage. We utilized 1D and 2D NMR spectroscopy (1H, 13C, COSY, HSQC-DEPT, HMBC, 1D TOCSY and NOESY and mass spectral data to fully characterize rebaudioside I.
Bioconversion of Rebaudioside I from Rebaudioside A
Indra Prakash; Cynthia Bunders; Devkota, Krishna P.; Romila D. Charan; Catherine Ramirez; Snyder, Tara M.; Christopher Priedemann; Avetik Markosyan; Cyrille Jarrin; Robert Ter Halle
2014-01-01
To supply the increasing demand of natural high potency sweeteners to reduce the calories in food and beverages, we have looked to steviol glycosides. In this work we report the bioconversion of rebaudioside A to rebaudioside I using a glucosyltransferase enzyme. This bioconversion reaction adds one sugar unit with a 1→3 linkage. We utilized 1D and 2D NMR spectroscopy (1H, 13C, COSY, HSQC-DEPT, HMBC, 1D TOCSY and NOESY) and mass spectral data to fully characterize rebaudioside I.
Modeling in applied sciences a kinetic theory approach
Pulvirenti, Mario
2000-01-01
Modeling complex biological, chemical, and physical systems, in the context of spatially heterogeneous mediums, is a challenging task for scientists and engineers using traditional methods of analysis Modeling in Applied Sciences is a comprehensive survey of modeling large systems using kinetic equations, and in particular the Boltzmann equation and its generalizations An interdisciplinary group of leading authorities carefully develop the foundations of kinetic models and discuss the connections and interactions between model theories, qualitative and computational analysis and real-world applications This book provides a thoroughly accessible and lucid overview of the different aspects, models, computations, and methodology for the kinetic-theory modeling process Topics and Features * Integrated modeling perspective utilized in all chapters * Fluid dynamics of reacting gases * Self-contained introduction to kinetic models * Becker–Doring equations * Nonlinear kinetic models with chemical reactions * Kinet...
The kinetic regime of the Vicsek model
Chepizhko, A. A.; Kulinskii, V. L.
2009-12-01
We consider the dynamics of the system of self-propelling particles modeled via the Vicsek algorithm in continuum time limit. It is shown that the alignment process for the velocities can be subdivided into two regimes: "fast" kinetic and "slow" hydrodynamic ones. In fast kinetic regime the alignment of the particle velocity to the local neighborhood takes place with characteristic relaxation time. So, that the bigger regions arise with the velocity alignment. These regions align their velocities thus giving rise to hydrodynamic regime of the dynamics. We propose the mean-field-like approach in which we take into account the correlations between density and velocity. The comparison of the theoretical predictions with the numerical simulations is given. The relation between Vicsek model in the zero velocity limit and the Kuramoto model is stated. The mean-field approach accounting for the dynamic change of the neighborhood is proposed. The nature of the discontinuity of the dependence of the order parameter in case of vectorial noise revealed in Gregorie and Chaite, Phys. Rev. Lett., 92, 025702 (2004) is discussed and the explanation of it is proposed.
Modeling of oxide fuel dissolution kinetics
International Nuclear Information System (INIS)
Since the 1970's, CEA [1] has carried on research on the head-end steps of PWR and FBR-Na spent fuel reprocessing and more specifically the fuel dissolution step. It consists to convert the irradiated solid oxide into a nitrate solution by a hot nitric acid attack. As complementary approach of the usual experiments performed in specific hot cells facilities, the issue of modeling the kinetics of the oxide fuel dissolution has been developed. In a first phase, numerous experimental results have allowed a simple kinetic law to be established (in which the oxide dissolution rate is normalized to the surface unit), based on the theoretical concepts of heterogeneous kinetics and on some chemical considerations in an extended temperature range (70 deg. C to boiling point), acidity (2-9 M), and uranyl concentration (0-250 g/L), defining the effects of these three main parameters as in the following equation: ν(mg.cm-2.h-1) = kapp ([HNO3] + 2[UO2(NO3)2])aexp(-Eapp/RT). The same corresponding significant factors kapp, a, Eapp of this law were determined for various tests involving either single or mixed oxide or irradiated or non-irradiated fuel. It appears that the kinetic control of the heterogeneous reactions recovers an important complexity: physical phenomena of transfer at the interface and autocatalytic chemical phenomena by nitrogen compounds. Therefore, the macrostructure of the fuel has to be taken into account like the cracks networks [2] caused by the irradiation of the fuel in its cladding either the dislodged fuel powder fraction resulting from the cladding shearing. Some mathematical development is expected to consider hydrodynamics effects in the model. Furthermore, different burn-up spent fuel kinetic behaviors have indicated that the microstructure is another influent factor and demonstrate how important is to understand irradiation effects on the oxide from the crystal to the grain scale. In the same topics, plutonium-uranium oxide fuels have been
Nassereldeen Ahmed Kabbashi; Md. Zahangir Alam; M. Fahrurrazi Tompang
2010-01-01
The bioethanol production was conducted by utilizing agriculture waste, palm oil empty fruit bunches (EFB) with the aid of T. harzianum and yeast, Saccharomyces cerevisiae using solid state bioconversion method. The compatibility of various fungal strains was done as to develop the direct bioconversion process of compatible mixed culture. Analyzes such ethanol estimation, reducing sugar and glucosamine as growth indicator were conducted in order to select the best experimented run for ...
Holographic kinetic k-essence model
Energy Technology Data Exchange (ETDEWEB)
Cruz, Norman [Departamento de Fisica, Facultad de Ciencia, Universidad de Santiago de Chile, Casilla 307, Santiago (Chile)], E-mail: ncruz@lauca.usach.cl; Gonzalez-Diaz, Pedro F.; Rozas-Fernandez, Alberto [Colina de los Chopos, Instituto de Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Serrano 121, 28006 Madrid (Spain)], E-mail: a.rozas@cfmac.csic.es; Sanchez, Guillermo [Departamento de Matematica y Ciencia de la Computacion, Facultad de Ciencia, Universidad de Santiago de Chile, Casilla 307, Santiago (Chile)], E-mail: gsanchez@usach.cl
2009-08-31
We consider a connection between the holographic dark energy density and the kinetic k-essence energy density in a flat FRW universe. With the choice c{>=}1, the holographic dark energy can be described by a kinetic k-essence scalar field in a certain way. In this Letter we show this kinetic k-essential description of the holographic dark energy with c{>=}1 and reconstruct the kinetic k-essence function F(X)
Kinetic model identification and parameters estimation from TGA experiments
Reverte, Cédric; Dirion, Jean-Louis; Cabassud, Michel
2007-01-01
The presented work is a part of an ongoing research effort on the development of a general methodology for the determination of kinetic models of solid thermal decomposition under pyrolysis conditions with thermogravimetric analysis (TGA) devices. The goal is to determine a simple and robust kinetic model for a given solid with the minimum of TGA experiments. From the latter point of view, this work can be seen as the optimal design of TGA experiments for pyrolysis kinetic modelling. In this ...
Modeling the kinetics of essential oil hydrodistillation from plant materials
Milojević Svetomir Ž.; Radosavljević Dragana B.; Pavićević Vladimir P.; Pejanović Srđan; Veljković Vlada B.
2013-01-01
The present work deals with modeling the kinetics of essential oils extraction from plant materials by water and steam distillation. The experimental data were obtained by studying the hydrodistillation kinetics of essential oil from juniper berries. The literature data on the kinetics of essential oils hydrodistillation from different plant materials were also included into the modeling. A physical model based on simultaneous washing and diffusion of essen...
Electrothermal Model of Kinetic Inductance Detectors
Thomas, Christopher N; Goldie, David J
2014-01-01
An electrothermal model of Kinetic Inductance Detectors (KIDs) is described. The non-equilibrium state of the resonator's quasiparticle system is characterized by an effective temperature, which because of readout-power heating is higher than that of the bath. By balancing the flow of energy into the quasiparticle system, it is possible to calculate the steady-state large-signal, small-signal and noise behaviour. Resonance-curve distortion and hysteretic switching appear naturally within the framework. It is shown that an electrothermal feedback process exists, which affects all aspects of behaviour. It is also shown that generation-recombination noise can be interpreted in terms of the thermal fluctuation noise in the effective thermal conductance that links the quasiparticle and phonon systems of the resonator. Because the scheme is based on electrothermal considerations, multiple elements can be added to simulate the behaviour of complex devices, such as resonators on membranes, again taking into account r...
Aerosol kinetic code "AERFORM": Model, validation and simulation results
Gainullin, K. G.; Golubev, A. I.; Petrov, A. M.; Piskunov, V. N.
2016-06-01
The aerosol kinetic code "AERFORM" is modified to simulate droplet and ice particle formation in mixed clouds. The splitting method is used to calculate condensation and coagulation simultaneously. The method is calibrated with analytic solutions of kinetic equations. Condensation kinetic model is based on cloud particle growth equation, mass and heat balance equations. The coagulation kinetic model includes Brownian, turbulent and precipitation effects. The real values are used for condensation and coagulation growth of water droplets and ice particles. The model and the simulation results for two full-scale cloud experiments are presented. The simulation model and code may be used autonomously or as an element of another code.
Kinetic Modeling of Esterification of Ethylene Glycol with Acetic Acid
International Nuclear Information System (INIS)
The reaction kinetics of the esterification of ethylene glycol with acetic acid in the presence of cation exchange resin has been studied and kinetic models based on empirical and Langmuir approach has been developed. The Langmuir based model involving eight kinetic parameters fits experimental data much better compared to empirical model involving four kinetic parameters. The effect of temperature and catalyst loading on the reaction system has been analyzed. Further, the activation energy and frequency factor of the rate constants for Langmuir based model has been estimated.
Chemical Kinetic Modeling of Biofuel Combustion
Sarathy, Subram Maniam
Bioalcohols, such as bioethanol and biobutanol, are suitable replacements for gasoline, while biodiesel can replace petroleum diesel. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This study's contribution is experimentally validated chemical kinetic combustion mechanisms for biobutanol and biodiesel. Fundamental combustion data and chemical kinetic mechanisms are presented and discussed to improve our understanding of biofuel combustion. The net environmental impact of biobutanol (i.e., n-butanol) has not been studied extensively, so this study first assesses the sustainability of n-butanol derived from corn. The results indicate that technical advances in fuel production are required before commercializing biobutanol. The primary contribution of this research is new experimental data and a novel chemical kinetic mechanism for n-butanol combustion. The results indicate that under the given experimental conditions, n-butanol is consumed primarily via abstraction of hydrogen atoms to produce fuel radical molecules, which subsequently decompose to smaller hydrocarbon and oxygenated species. The hydroxyl moiety in n-butanol results in the direct production of the oxygenated species such as butanal, acetaldehyde, and formaldehyde. The formation of these compounds sequesters carbon from forming soot precursors, but they may introduce other adverse environmental and health effects. Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents high quality experimental data for one large fatty acid methyl ester, methyl decanoate, and models its combustion using an improved skeletal mechanism. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which ultimately lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular
Kinetic modelling of krypton fluoride laser systems
International Nuclear Information System (INIS)
A kinetic model has been developed for the KrF* rare gas halide laser system, specifically for electron-beam pumped mixtures of krypton, fluorine, and either helium or argon. The excitation produced in the laser gas by the e-beam was calculated numerically using an algorithm checked by comparing the predicted ionization yields in the pure rare gases with their experimental values. The excitation of the laser media by multi-kilovolt x-rays was also modeled and shown to be similar to that produced by high energy electrons. A system of equations describing the transfer of the initial gas excitation into the laser upper level was assembled using reaction rate constants from both experiment and theory. A one-dimensional treatment of the interaction of the laser radiation with the gas was formulated which considered spontaneous and stimulated emission and absorption. The predictions of this model were in good agreement with the fluorescence signals and gain and absorption measured experimentally
Thermoluminescence of zircon: a kinetic model
Turkin, A A; Vainshtein, D I; Hartog, H W D
2003-01-01
The mineral zircon, ZrSiO sub 4 , belongs to a class of promising materials for geochronometry by means of thermoluminescence (TL) dating. The development of a reliable and reproducible method for TL dating with zircon requires detailed knowledge of the processes taking place during exposure to ionizing radiation, long-term storage, annealing at moderate temperatures and heating at a constant rate (TL measurements). To understand these processes one needs a kinetic model of TL. This paper is devoted to the construction of such a model. The goal is to study the qualitative behaviour of the system and to determine the parameters and processes controlling TL phenomena of zircon. The model considers the following processes: (i) Filling of electron and hole traps at the excitation stage as a function of the dose rate and the dose for both (low dose rate) natural and (high dose rate) laboratory irradiation. (ii) Time dependence of TL fading in samples irradiated under laboratory conditions. (iii) Short time anneali...
Holographic kinetic k-essence model
Cruz, N.; González Díaz, Pedro F.; Rozas Fernández, Alberto; Sánchez, G.
2008-01-01
We consider a connection between the holographic dark energy density and the kinetic k-essence energy density in a flat FRW universe. With the choice c ≥ 1, the holographic dark energy can be described by a kinetic k-essence scalar field in a certain way. In this Letter we show this kinetic k-essential description of the holographic dark energy with c ≥ 1 and reconstruct the kinetic k-essence function F (X). © 2009 Elsevier B.V. All rights reserved.
Reflected kinetics model for nuclear space reactor kinetics and control scoping calculations
International Nuclear Information System (INIS)
The objective of this research is to develop a model that offers an alternative to the point kinetics (PK) modelling approach in the analysis of space reactor kinetics and control studies. Modelling effort will focus on the explicit treatment of control drums as reactivity input devices so that the transition to automatic control can be smoothly done. The proposed model is developed for the specific integration of automatic control and the solution of the servo mechanism problem. The integration of the kinetics model with an automatic controller will provide a useful tool for performing space reactor scoping studies for different designs and configurations. Such a tool should prove to be invaluable in the design phase of a space nuclear system from the point of view of kinetics and control limitations
Numerical optimisation for model evaluation in combustion kinetics
Fischer, Marc; Jiang, Xi
2015-01-01
Numerical optimisation related to the estimation of kinetic parameters and model evaluation is playing an increasing role in combustion as well as in other areas of applied energy research. The present work aims at presenting the current probability-based approaches along applications to real problems of combustion chemical kinetics. The main methods related to model and parameter evaluation have been explicated. An in-house program for the systematic adjustment of kinetic parameters to exper...
Fully implicit kinetic modelling of collisional plasmas
International Nuclear Information System (INIS)
This dissertation describes a numerical technique, Matrix-Free Newton Krylov, for solving a simplified Vlasov-Fokker-Planck equation. This method is both deterministic and fully implicit, and may not have been a viable option before current developments in numerical methods. Results are presented that indicate the efficiency of the Matrix-Free Newton Krylov method for these fully-coupled, nonlinear integro-differential equations. The use and requirement for advanced differencing is also shown. To this end, implementations of Chang-Cooper differencing and flux limited Quadratic Upstream Interpolation for Convective Kinematics (QUICK) are presented. Results are given for a fully kinetic ion-electron problem with a self consistent electric field calculated from the ion and electron distribution functions. This numerical method, including advanced differencing, provides accurate solutions, which quickly converge on workstation class machines. It is demonstrated that efficient steady-state solutions can be achieved to the non-linear integro-differential equation, obtaining quadratic convergence, without incurring the large memory requirements of an integral operator. Model problems are presented which simulate plasma impinging on a plate with both high and low neutral particle recycling typical of a divertor in a Tokamak device. These model problems demonstrate the performance of the new solution method
Kinetic modeling of cell metabolism for microbial production.
Costa, Rafael S; Hartmann, Andras; Vinga, Susana
2016-02-10
Kinetic models of cellular metabolism are important tools for the rational design of metabolic engineering strategies and to explain properties of complex biological systems. The recent developments in high-throughput experimental data are leading to new computational approaches for building kinetic models of metabolism. Herein, we briefly survey the available databases, standards and software tools that can be applied for kinetic models of metabolism. In addition, we give an overview about recently developed ordinary differential equations (ODE)-based kinetic models of metabolism and some of the main applications of such models are illustrated in guiding metabolic engineering design. Finally, we review the kinetic modeling approaches of large-scale networks that are emerging, discussing their main advantages, challenges and limitations. PMID:26724578
Kinetic modeling in pre-clinical positron emission tomography
Energy Technology Data Exchange (ETDEWEB)
Kuntner, Claudia [AIT Austrian Institute of Technology GmbH, Seibersdorf (Austria). Biomedical Systems, Health and Environment Dept.
2014-07-01
Pre-clinical positron emission tomography (PET) has evolved in the last few years from pure visualization of radiotracer uptake and distribution towards quantification of the physiological parameters. For reliable and reproducible quantification the kinetic modeling methods used to obtain relevant parameters of radiotracer tissue interaction are important. Here we present different kinetic modeling techniques with a focus on compartmental models including plasma input models and reference tissue input models. The experimental challenges of deriving the plasma input function in rodents and the effect of anesthesia are discussed. Finally, in vivo application of kinetic modeling in various areas of pre-clinical research is presented and compared to human data.
Half a Century of Kinetic Solar Wind Models
Lemaire, Joseph
2012-01-01
I outline the development of four generations of kinetic models, starting with Chamberlain's solar breeze exospheric model. It is shown why this first kinetic model did not give apposite supersonic evaporation velocities, like early hydrodynamic models of the solar wind. When a self-consistent polarization electric potential distribution is used in the coronal plasma, instead of the Pannekoek-Rosseland's one, supersonic bulk velocities are readily obtained in the second generation of kinetic models. It is outlined how the third and fourth generations of these models have improved the agreement with observations of slow and fast speed solar wind streams.
A kinetic model for the penicillin biosynthetic pathway in
DEFF Research Database (Denmark)
Nielsen, Jens; Jørgensen, Henrik
1996-01-01
A kinetic model for the first two steps in the penicillin biosynthetic pathway, i.e. the ACV synthetase (ACVS) and the isopenicillin N synthetase (IPNS) is proposed. The model is based on Michaelis-Menten type kinetics with non-competitive inhibition of the ACVS by ACV, and competitive inhibition...
Model for crystallization kinetics: Deviations from Kolmogorov-Johnson-Mehl-Avrami kinetics
Castro, Mario; Domínguez-Adame Acosta, Francisco; Sánchez, A; Rodriguez, T.
1999-01-01
We propose a simple and versatile model to understand the deviations from the well-known Kolmogorov-Johnson-Mehl-Avrami kinetics theory found in metal recrystallization and amorphous semiconductor crystallization. We analyze the kinetics of the transformation and the grain-size distribution of the product material, finding a good overall agreement between our model and available experimental data. The information so obtained could help to relate the mentioned experimental deviations due to pr...
Fractal kinetic model for heap leaching of uranium ore
International Nuclear Information System (INIS)
By using fractal dimensions of the full particle size distribution instead of average particle size, the analytical models describing heap leaching of uranium ore which were presented by Mellado et al, were improved. Meanwhile, the relationships between the model parameters of the fractal kinetic model for heap leaching of uranium ore and the fractal dimension of uranium ore were determined by column leaching experiments, and then a fractal kinetic model for heap leaching of uranium ore was established, and was further verified by column leaching experiments. The result shows that the fractal kinetic model can well reflect the law of uranium metal leaching of heap leaching of uranium ore. (authors)
Fungal Bioconversion of Lignocellulosic Residues; Opportunities & Perspectives
Directory of Open Access Journals (Sweden)
Mehdi Dashtban, Heidi Schraft, Wensheng Qin
2009-01-01
Full Text Available The development of alternative energy technology is critically important because of the rising prices of crude oil, security issues regarding the oil supply, and environmental issues such as global warming and air pollution. Bioconversion of biomass has significant advantages over other alternative energy strategies because biomass is the most abundant and also the most renewable biomaterial on our planet. Bioconversion of lignocellulosic residues is initiated primarily by microorganisms such as fungi and bacteria which are capable of degrading lignocellulolytic materials. Fungi such as Trichoderma reesei and Aspergillus niger produce large amounts of extracellular cellulolytic enzymes, whereas bacterial and a few anaerobic fungal strains mostly produce cellulolytic enzymes in a complex called cellulosome, which is associated with the cell wall. In filamentous fungi, cellulolytic enzymes including endoglucanases, cellobiohydrolases (exoglucanases and β-glucosidases work efficiently on cellulolytic residues in a synergistic manner. In addition to cellulolytic/hemicellulolytic activities, higher fungi such as basidiomycetes (e.g. Phanerochaete chrysosporium have unique oxidative systems which together with ligninolytic enzymes are responsible for lignocellulose degradation. This review gives an overview of different fungal lignocellulolytic enzymatic systems including extracellular and cellulosome-associated in aerobic and anaerobic fungi, respectively. In addition, oxidative lignocellulose-degradation mechanisms of higher fungi are discussed. Moreover, this paper reviews the current status of the technology for bioconversion of biomass by fungi, with focus on mutagenesis, co-culturing and heterologous gene expression attempts to improve fungal lignocellulolytic activities to create robust fungal strains.
Fungal bioconversion of lignocellulosic residues; opportunities & perspectives.
Dashtban, Mehdi; Schraft, Heidi; Qin, Wensheng
2009-01-01
The development of alternative energy technology is critically important because of the rising prices of crude oil, security issues regarding the oil supply, and environmental issues such as global warming and air pollution. Bioconversion of biomass has significant advantages over other alternative energy strategies because biomass is the most abundant and also the most renewable biomaterial on our planet. Bioconversion of lignocellulosic residues is initiated primarily by microorganisms such as fungi and bacteria which are capable of degrading lignocellulolytic materials. Fungi such as Trichoderma reesei and Aspergillus niger produce large amounts of extracellular cellulolytic enzymes, whereas bacterial and a few anaerobic fungal strains mostly produce cellulolytic enzymes in a complex called cellulosome, which is associated with the cell wall. In filamentous fungi, cellulolytic enzymes including endoglucanases, cellobiohydrolases (exoglucanases) and beta-glucosidases work efficiently on cellulolytic residues in a synergistic manner. In addition to cellulolytic/hemicellulolytic activities, higher fungi such as basidiomycetes (e.g. Phanerochaete chrysosporium) have unique oxidative systems which together with ligninolytic enzymes are responsible for lignocellulose degradation. This review gives an overview of different fungal lignocellulolytic enzymatic systems including extracellular and cellulosome-associated in aerobic and anaerobic fungi, respectively. In addition, oxidative lignocellulose-degradation mechanisms of higher fungi are discussed. Moreover, this paper reviews the current status of the technology for bioconversion of biomass by fungi, with focus on mutagenesis, co-culturing and heterologous gene expression attempts to improve fungal lignocellulolytic activities to create robust fungal strains. PMID:19774110
A Review of Kinetic Modeling Methodologies for Complex Processes
Directory of Open Access Journals (Sweden)
de Oliveira Luís P.
2016-05-01
Full Text Available In this paper, kinetic modeling techniques for complex chemical processes are reviewed. After a brief historical overview of chemical kinetics, an overview is given of the theoretical background of kinetic modeling of elementary steps and of multistep reactions. Classic lumping techniques are introduced and analyzed. Two examples of lumped kinetic models (atmospheric gasoil hydrotreating and residue hydroprocessing developed at IFP Energies nouvelles (IFPEN are presented. The largest part of this review describes advanced kinetic modeling strategies, in which the molecular detail is retained, i.e. the reactions are represented between molecules or even subdivided into elementary steps. To be able to retain this molecular level throughout the kinetic model and the reactor simulations, several hurdles have to be cleared first: (i the feedstock needs to be described in terms of molecules, (ii large reaction networks need to be automatically generated, and (iii a large number of rate equations with their rate parameters need to be derived. For these three obstacles, molecular reconstruction techniques, deterministic or stochastic network generation programs, and single-event micro-kinetics and/or linear free energy relationships have been applied at IFPEN, as illustrated by several examples of kinetic models for industrial refining processes.
Conservative RIA analysis with use of spatial kinetic model
International Nuclear Information System (INIS)
Description of methodology of conservative RIA analysis with use of spatial kinetic reactor core model is presented. It is shown that their application yields more conservative assessment of reactor core parameters for which acceptance criteria for rod ejection RIA are established, in comparison with point-one-dimensional kinetic model. Application of methodology based on using of point-one-dimensional kinetic model and power peaking factor obtained from stationery calculations of states that can be realized during RIA is also allowable if choice of given state is substantiated. But, as it is shown the choice of reactor core state for power peaking factor definition is not trivial and it can be calculated on the base of rod ejection RIA analysis with use of 3-D spatial kinetic reactor core model. Performed studies come to conclusion about necessity to indicate using of spatial kinetic software for RIA analysis in normative documents. (authors)
The kinetic modelling from domestic ores using software tools
Krstev, Aleksandar; Krstev, Boris; Gocev, Zivko; Golomeov, Blagoj; Golomeova, Mirjana; Zendelska, Afrodita
2013-01-01
To improve kinetic models, many first - order flotation kinetics models with distributions of flotation rate constants were redefined so that they could all be represented by the same set of three model parameters. As a result, the width of the distribution become independent of its mean, and parameters of the model and the curve fitting errors, became virtually the same, independent of the chosen distribution function. In our case, investigations of the chalcopyrite ores are carried out usin...
A kinetic model for the penicillin biosynthetic pathway in
DEFF Research Database (Denmark)
Nielsen, Jens; Jørgensen, Henrik
1996-01-01
A kinetic model for the first two steps in the penicillin biosynthetic pathway, i.e. the ACV synthetase (ACVS) and the isopenicillin N synthetase (IPNS) is proposed. The model is based on Michaelis-Menten type kinetics with non-competitive inhibition of the ACVS by ACV, and competitive inhibition...... of the IPNS by glutathione. The model predicted flux through the pathway corresponds well with the measured rate of penicillin biosynthesis. From the kinetic model the elasticity coefficients and the flux control coefficients are calculated throughout a fed-batch cultivation, and it is found that...
Kinetics and hybrid kinetic-fluid models for nonequilibrium gas and plasmas
International Nuclear Information System (INIS)
For a few decades, the application of the physics of plasmas has appeared in different fields like laser-matter interaction, astrophysics or thermonuclear fusion. In this thesis, we are interested in the modeling and the numerical study of nonequilibrium gas and plasmas. To describe such systems, two ways are usually used: the fluid description and the kinetic description. When we study a nonequilibrium system, fluid models are not sufficient and a kinetic description have to be used. However, solving a kinetic model requires the discretization of a large number of variables, which is quite expensive from a numerical point of view. The aim of this work is to propose a hybrid kinetic-fluid model thanks to a domain decomposition method in the velocity space. The derivation of the hybrid model is done in two different contexts: the rarefied gas context and the more complicated plasmas context. The derivation partly relies on Levermore's entropy minimization approach. The so-obtained model is then discretized and validated on various numerical test cases. In a second stage, a numerical study of a fully kinetic model is presented. A collisional plasma constituted of electrons and ions is considered through the Vlasov-Poisson-Fokker-Planck-Landau equation. Then, a numerical scheme which preserves total mass and total energy is presented. This discretization permits in particular a numerical study of the Landau damping. (author)
Modeling the kinetics of essential oil hydrodistillation from plant materials
Directory of Open Access Journals (Sweden)
Milojević Svetomir Ž.
2013-01-01
Full Text Available The present work deals with modeling the kinetics of essential oils extraction from plant materials by water and steam distillation. The experimental data were obtained by studying the hydrodistillation kinetics of essential oil from juniper berries. The literature data on the kinetics of essential oils hydrodistillation from different plant materials were also included into the modeling. A physical model based on simultaneous washing and diffusion of essential oil from plant materials were developed to describe the kinetics of essential oils hydrodistillation, and two other simpler models were derived from this physical model assuming either instantaneous washing followed by diffusion or diffusion with no washing (i.e. the first-order kinetics. The main goal was to compare these models and suggest the optimum ones for water and steam distillation and for different plant materials. All three models described well the experimental kinetic data on water distillation irrespective of the type of distillation equipment and its scale, the type of plant materials and the operational conditions. The most applicable one is the model involving simultaneous washing and diffusion of the essential oil. However, this model was generally inapplicable for steam distillation of essential oils, except for juniper berries. For this hydrodistillation technique, the pseudo first-order model was shown to be the best one. In a few cases, a variation of the essential oil yield with time was observed to be sigmoidal and was modeled by the Boltzmann sigmoid function.
KAOS: A Kinetic Theory Tool for Modeling Complex Social Systems
Directory of Open Access Journals (Sweden)
Bruneo Dario
2016-01-01
Full Text Available The kinetic theory approach is successfully used to model complex phenomena related to social systems, allowing to predict the dynamics and emergent behavior of large populations of agents. In particular, kinetic theory for active particles (KTAP models are usually analyzed by numerically solving the underlying Boltzmann-type differential equations through ad-hoc implementations. In this paper, we present KAOS: a kinetic theory of active particles modeling and analysis software tool. To the best of our knowledge, KAOS represents the first attempt to design and implement a comprehensive tool that assists the user in all the steps of the modeling process in the framework of the kinetic theories, from the model definition to the representation of transient solutions. To show the KAOS features, we present a new model capturing the competition/cooperation dynamics of a socio-economic system with welfare dynamics, in different socio-political conditions
A generalized kinetic model for heterogeneous gas-solid reactions
Xu, Zhijie; Sun, Xin; Khaleel, Mohammad A.
2012-08-01
We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking into account the reactions at the interface, as well as the transport process within the product layer. The standard unreacted shrinking core model relies on the assumption of quasi-static diffusion that results in a steady-state concentration profile of gas reactant in the product layer. By relaxing this assumption and resolving the entire problem, general solutions can be obtained for reaction kinetics, including the reaction front velocity and the conversion (volume fraction of reacted solid). The unreacted shrinking core model is shown to be accurate and in agreement with the generalized model for slow reaction (or fast diffusion), low concentration of gas reactant, and small solid size. Otherwise, a generalized kinetic model should be used.
Dynamics and kinetics of model biological systems
Mirigian, Stephen
In this work we study three systems of biological interest: the translocation of a heterogeneously charged polymer through an infinitely thin pore, the wrapped of a rigid particle by a soft vesicle and the modification of the dynamical properties of a gel due to the presence of rigid inclusions. We study the kinetics of translocation for a heterogeneously charged polyelectrolyte through an infinitely narrow pore using the Fokker-Planck formalism to compute mean first passage times, the probability of successful translocation, and the mean successful translocation time for a diblock copolymer. We find, in contrast to the homopolymer result, that details of the boundary conditions lead to qualitatively different behavior. Under experimentally relevant conditions for a diblock copolymer we find that there is a threshold length of the charged block, beyond which the probability of successful translocation is independent of charge fraction. Additionally, we find that mean successful translocation time exhibits non-monotonic behavior with increasing length of the charged fraction; there is an optimum length of the charged block where the mean successful translocation time is slowest and there can be a substantial range of charge fraction where it is slower than a minimally charged chain. For a fixed total charge on the chain, we find that finer distributions of the charge along the chain leads to a significant reduction in mean translocation time compared to the diblock distribution. Endocytosis is modeled using a simple geometrical model from the literature. We map the process of wrapping a rigid spherical bead onto a one-dimensional stochastic process described by the Fokker-Planck equation to compute uptake rates as a function of membrane properties and system geometry. We find that simple geometrical considerations pick an optimal particle size for uptake and a corresponding maximal uptake rate, which can be controlled by altering the material properties of the
Lumping procedure for a kinetic model of catalytic naphtha reforming
Directory of Open Access Journals (Sweden)
H. M. Arani
2009-12-01
Full Text Available A lumping procedure is developed for obtaining kinetic and thermodynamic parameters of catalytic naphtha reforming. All kinetic and deactivation parameters are estimated from industrial data and thermodynamic parameters are calculated from derived mathematical expressions. The proposed model contains 17 lumps that include the C6 to C8+ hydrocarbon range and 15 reaction pathways. Hougen-Watson Langmuir-Hinshelwood type reaction rate expressions are used for kinetic simulation of catalytic reactions. The kinetic parameters are benchmarked with several sets of plant data and estimated by the SQP optimization method. After calculation of deactivation and kinetic parameters, plant data are compared with model predictions and only minor deviations between experimental and calculated data are generally observed.
Modeling Biodegradation Kinetics on Benzene and Toluene and Their Mixture
Directory of Open Access Journals (Sweden)
Aparecido N. Módenes
2007-10-01
Full Text Available The objective of this work was to model the biodegradation kinetics of toxic compounds toluene and benzene as pure substrates and in a mixture. As a control, Monod and Andrews models were used. To predict substrates interactions, more sophisticated models of inhibition and competition, and SKIP (sum kinetics interactions parameters model were applied. The models evaluation was performed based on the experimental data from Pseudomonas putida F1 activities published in the literature. In parameter identification procedure, the global method of particle swarm optimization (PSO was applied. The simulation results show that the better description of the biodegradation process of pure toxic substrate can be achieved by Andrews' model. The biodegradation process of a mixture of toxic substrates is modeled the best when modified competitive inhibition and SKIP models are used. The developed software can be used as a toolbox of a kinetics model catalogue of industrial wastewater treatment for process design and optimization.
Mathematical modelling of water radiolysis kinetics under reactor conditions
International Nuclear Information System (INIS)
Experimental data on coolant radiolysis (RBMK-1000 reactor) were used to construct mathematical model of water radiolysis kinetics under reactor conditions. Good agreement of calculation results with the experiment is noted
An integral representation of functions in gas-kinetic models
Perepelitsa, Misha
2016-08-01
Motivated by the theory of kinetic models in gas dynamics, we obtain an integral representation of lower semicontinuous functions on {{{R}}^d,} {d≥1}. We use the representation to study the problem of compactness of a family of the solutions of the discrete time BGK model for the compressible Euler equations. We determine sufficient conditions for strong compactness of moments of kinetic densities, in terms of the measures from their integral representations.
Kinetic modelling of the Maillard reaction between proteins and sugars
Brands, C.M.J.
2002-01-01
Keywords: Maillard reaction, sugar isomerisation, kinetics, multiresponse modelling, brown colour formation, lysine damage, mutagenicity, casein, monosaccharides, disaccharides, aldoses, ketosesThe aim of this thesis was to determine the kinetics of the Maillard reaction between proteins and sugars, taking into account other simultaneously occurring sugar reactions. Model systems of foods, consisting of the protein casein and various sugars in a buffered solution, were studied. The reaction c...
Existence of weak solutions to kinetic flocking models
Karper, Trygve; Trivisa, Konstantina
2012-01-01
We establish the global existence of weak solutions to a class of kinetic flocking equations. The models under consideration include the kinetic Cucker-Smale equation with possibly non-symmetric flocking potential, the Cucker-Smale equation with additional strong local alignment, and a newly proposed model by Motsch and Tadmor. The main tools employed in the analysis are the velocity averaging lemma and the Schauder fixed point theorem along with various integral bounds.
A Kinetic Model for the Energy Transfer in Phycobilisomes
Suter, Georg W.; Holzwarth, Alfred R.
1987-01-01
A kinetic model for the energy transfer in phycobilisome (PBS) rods of Synechococcus 6301 is presented, based on a set of experimental parameters from picosecond studies. It is shown that the enormous complexity of the kinetic system formed by 400-500 chromophores can be greatly simplified by using symmetry arguments. According to the model the transfer along the phycocyanin rods has to be taken into account in both directions, i.e., back and forth along the rods. The corresponding forward ra...
HCCI in a CFR engine: experiments and detailed kinetic modeling
Energy Technology Data Exchange (ETDEWEB)
Flowers, D; Aceves, S; Smith, R; Torres, J; Girard, J; Dibble, R
1999-11-05
Single cylinder engine experiments and chemical kinetic modeling have been performed to study the effect of variations in fuel, equivalence ratio, and intake charge temperature on the start of combustion and the heat release rate. Neat propane and a fuel blend of 15% dimethyl-ether in methane have been studied. The results demonstrate the role of these parameters on the start of combustion, efficiency, imep, and emissions. Single zone kinetic modeling results show the trends consistent with the experimental results.
New mass loss kinetic model for thermal decomposition of biomass
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Based on non-isothermal experimental results for eight Chinese biomass species, a new kinetic model,named as the "pseudo bi-component separate-stage model (PBSM)", is developed in this note to describe the mass loss behavior of biomass thermal decomposition. This model gains an advantage over the commonly used "pseudo single-component overall model (PSOM)" and "pseudo multi-component overall model (PMOM)". By means of integral analysis it is indicated that the new model is suitable to describe the mass loss kinetics of wood and leaf samples under relatively low heating rates (e.g. 10°C/rin, used in this work).``
Kinetic Modelling of Pesticidal Degradation and Microbial Growth in Soil
Institute of Scientific and Technical Information of China (English)
LIUDUO－SEN; WANGZONG－SHENG; 等
1994-01-01
This paper discusses such models for the degradation kinetics of pesticides in soil as the model expressing the degradation rate as a function of two varables:the pesticide concentration and the number of pesticide degrading microorganisms,the model expressing the pesticide concentration as explicit or implicit function of time ,and the model exprssing the pesticide loss rate constants as functions of temperature,These models may interpret the degradation curves with an inflection point.A Kinetic model describing the growth processes of microbial populations in a closed system is reported as well.
Discrete Kinetic Models and Conservation Laws
Vinerean, Mirela Cristina
2005-01-01
Classical kinetic theory of gases is based on the Boltzmann equation (BE) which describes the evolution of a system of particles undergoing collisions preserving mass, momentum and energy. Discretization methods have been developed on the idea of replacing the original BE by a finite set of nonlinear hyperbolic PDEs corresponding to the densities linked to a suitable finite set of velocities. One open problem related to the discrete BE is the construction of normal (fulfilling only physical c...
Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation
Energy Technology Data Exchange (ETDEWEB)
Silke, E J; Pitz, W J; Westbrook, C K; Ribaucour, M
2006-11-10
A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O{sub 2} through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO{sub 2} from RO{sub 2} is included in the treatment using a modified rate constant of Cavallotti et al. Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments can not be simulated based on the current understanding of low temperature chemistry. Possible 'alternative' H-atom isomerizations leading to different products from the parent O{sub 2}QOOH radical were included in the low temperature chemical kinetic mechanism and were found to play a significant role.
Information cascade, Kirman's ant colony model, and kinetic Ising model
Hisakado, Masato; Mori, Shintaro
2015-01-01
In this paper, we discuss a voting model in which voters can obtain information from a finite number of previous voters. There exist three groups of voters: (i) digital herders and independent voters, (ii) analog herders and independent voters, and (iii) tanh-type herders. In our previous paper Hisakado and Mori (2011), we used the mean field approximation for case (i). In that study, if the reference number r is above three, phase transition occurs and the solution converges to one of the equilibria. However, the conclusion is different from mean field approximation. In this paper, we show that the solution oscillates between the two states. A good (bad) equilibrium is where a majority of r select the correct (wrong) candidate. In this paper, we show that there is no phase transition when r is finite. If the annealing schedule is adequately slow from finite r to infinite r, the voting rate converges only to the good equilibrium. In case (ii), the state of reference votes is equivalent to that of Kirman's ant colony model, and it follows beta binomial distribution. In case (iii), we show that the model is equivalent to the finite-size kinetic Ising model. If the voters are rational, a simple herding experiment of information cascade is conducted. Information cascade results from the quenching of the kinetic Ising model. As case (i) is the limit of case (iii) when tanh function becomes a step function, the phase transition can be observed in infinite size limit. We can confirm that there is no phase transition when the reference number r is finite.
Chemical Kinetic Models for HCCI and Diesel Combustion
Energy Technology Data Exchange (ETDEWEB)
Pitz, W J; Westbrook, C K; Mehl, M; Sarathy, S M
2010-11-15
Predictive engine simulation models are needed to make rapid progress towards DOE's goals of increasing combustion engine efficiency and reducing pollutant emissions. These engine simulation models require chemical kinetic submodels to allow the prediction of the effect of fuel composition on engine performance and emissions. Chemical kinetic models for conventional and next-generation transportation fuels need to be developed so that engine simulation tools can predict fuel effects. The objectives are to: (1) Develop detailed chemical kinetic models for fuel components used in surrogate fuels for diesel and HCCI engines; (2) Develop surrogate fuel models to represent real fuels and model low temperature combustion strategies in HCCI and diesel engines that lead to low emissions and high efficiency; and (3) Characterize the role of fuel composition on low temperature combustion modes of advanced combustion engines.
Energy Technology Data Exchange (ETDEWEB)
Li, Yulan; Hu, Shenyang Y.; Sun, Xin; Khaleel, Mohammad A.
2011-06-15
Microstructure evolution kinetics in irradiated materials has strongly spatial correlation. For example, void and second phases prefer to nucleate and grow at pre-existing defects such as dislocations, grain boundaries, and cracks. Inhomogeneous microstructure evolution results in inhomogeneity of microstructure and thermo-mechanical properties. Therefore, the simulation capability for predicting three dimensional (3-D) microstructure evolution kinetics and its subsequent impact on material properties and performance is crucial for scientific design of advanced nuclear materials and optimal operation conditions in order to reduce uncertainty in operational and safety margins. Very recently the meso-scale phase-field (PF) method has been used to predict gas bubble evolution, void swelling, void lattice formation and void migration in irradiated materials,. Although most results of phase-field simulations are qualitative due to the lake of accurate thermodynamic and kinetic properties of defects, possible missing of important kinetic properties and processes, and the capability of current codes and computers for large time and length scale modeling, the simulations demonstrate that PF method is a promising simulation tool for predicting 3-D heterogeneous microstructure and property evolution, and providing microstructure evolution kinetics for higher scale level simulations of microstructure and property evolution such as mean field methods. This report consists of two parts. In part I, we will present a new phase-field model for predicting interstitial loop growth kinetics in irradiated materials. The effect of defect (vacancy/interstitial) generation, diffusion and recombination, sink strength, long-range elastic interaction, inhomogeneous and anisotropic mobility on microstructure evolution kinetics is taken into account in the model. The model is used to study the effect of elastic interaction on interstitial loop growth kinetics, the interstitial flux, and sink
Directory of Open Access Journals (Sweden)
Ramez Alhazzaa
Full Text Available This study aimed to establish optimal conditions for a cell culture system that would allow the measurement of 18:3n-3 (ALA bioconversion into n-3 long-chain polyunsaturated fatty acid (n-3 LC-PUFA, and to determine the overall pathway kinetics. Using rat hepatocytes (FaO as model cells, it was established that a maximum 20:5n-3 (EPA production from 50 µM ALA initial concentration was achieved after 3 days of incubation. Next, it was established that a gradual increase in the ALA concentration from 0 up to 125 µM lead to a proportional increase in EPA, without concomitant increase in further elongated or desaturated products, such as 22:5n-3 (DPA and 22:6n-3 (DHA in 3 day incubations. Of interest, ALA bioconversion products were observed in the culture medium. Therefore, in vitro experiments disregarding the medium fatty acid content are underestimating the metabolism efficiency. The novel application of the fatty acid mass balance (FAMB method on cell culture system (cells with medium enabled quantifying the apparent enzymatic activities for the biosynthesis of n-3 LC-PUFA. The activity of the key enzymes was estimated and showed that, under these conditions, 50% (Km of the theoretical maximal (V max = 3654 µmol.g(-1 of cell protein.hour(-1 Fads2 activity on ALA can be achieved with 81 µM initial ALA. Interestingly, the apparent activity of Elovl2 (20:5n-3 elongation was the slowest amongst other biosynthesis steps. Therefore, the possible improvement of Elovl2 activity is suggested toward a more efficient DHA production from ALA. The present study proposed and described an ad hoc optimised cell culture conditions and methodology towards achieving a reliable experimental platform, using FAMB, to assist in studying the efficiency of ALA bioconversion into n-3 LC-PUFA in vitro. The FAMB proved to be a powerful and inexpensive method to generate a detailed description of the kinetics of n-3 LC-PUFA biosynthesis enzymes activities in vitro.
Kinetic Modelling of Macroscopic Properties Changes during Crosslinked Polybutadiene Oxidation
Audouin, Ludmila; Coquillat, Marie; Colin, Xavier; Verdu, Jacques; Nevière, Robert
2008-08-01
The thermal oxidation of additive free hydroxyl-terminated polybutadiene (HTPB) isocyanate crosslinked rubber bulk samples has been studied at 80, 100 and 120 °C in air. The oxidation kinetics has been monitored by gravimetry and thickness distribution of oxidation products was determined by FTIR mapping. Changes of elastic shear modulus G' during oxidation were followed during oxidation at the same temperatures. The kinetic model established previously for HTPB has been adapted for bulk sample oxidation using previously determined set of kinetic parameters. Oxygen diffusion control of oxidation has been introduced into the model. The mass changes kinetic curves and oxidation products profiles were simulated and adequate fit was obtained. Using the rubber elasticity theory the elastic modulus changes were simulated taking into account the elastically active chains concentration changes due to chain scission and crosslinking reactions. The reasonable fit of G' as a function of oxidation time experimental curves was obtained.
A Kinetic Model of Chromium in a Flame
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
Chromium has been identified as a carcinogenic metal.Incineration is the useful method for disposal of toxic chromium hazard waste and a chromium kinetic model in a flame is very important to study chromium oxidation.Chromium chemical kinetics over a range of temperatures of a hydrogen/air flame is proposed.Nine chromium compounds and fifty-eight reversible chemical reactions were considered The forward reaction rates are calculated based on the molecular collision approach for unknown ones and Arrhenius's Law for known ones.The backward reaction rates were calculated according to forward reaction rates, the equilibrium constants and chemical thermodynamics.It is verified by several equilibrium cases and is tested by a hydrogen/air diffusion flame.The results show that the kinetic model could be used in cases in which the chromium kinetics play an important role in a flame
Kinetic exchange models: From molecular physics to social science
Marco Patriarca; Anirban Chakraborti
2013-01-01
We discuss several multi-agent models that have their origin in the kinetic exchange theory of statistical mechanics and have been recently applied to a variety of problems in the social sciences. This class of models can be easily adapted for simulations in areas other than physics, such as the modeling of income and wealth distributions in economics and opinion dynamics in sociology.
Kinetic exchange models: From molecular physics to social science
Patriarca, Marco; Chakraborti, Anirban
2013-08-01
We discuss several multi-agent models that have their origin in the kinetic exchange theory of statistical mechanics and have been recently applied to a variety of problems in the social sciences. This class of models can be easily adapted for simulations in areas other than physics, such as the modeling of income and wealth distributions in economics and opinion dynamics in sociology.
Chemical kinetic modeling of H{sub 2} applications
Energy Technology Data Exchange (ETDEWEB)
Marinov, N.M.; Westbrook, C.K.; Cloutman, L.D. [Lawrence Livermore National Lab., CA (United States)] [and others
1995-09-01
Work being carried out at LLNL has concentrated on studies of the role of chemical kinetics in a variety of problems related to hydrogen combustion in practical combustion systems, with an emphasis on vehicle propulsion. Use of hydrogen offers significant advantages over fossil fuels, and computer modeling provides advantages when used in concert with experimental studies. Many numerical {open_quotes}experiments{close_quotes} can be carried out quickly and efficiently, reducing the cost and time of system development, and many new and speculative concepts can be screened to identify those with sufficient promise to pursue experimentally. This project uses chemical kinetic and fluid dynamic computational modeling to examine the combustion characteristics of systems burning hydrogen, either as the only fuel or mixed with natural gas. Oxidation kinetics are combined with pollutant formation kinetics, including formation of oxides of nitrogen but also including air toxics in natural gas combustion. We have refined many of the elementary kinetic reaction steps in the detailed reaction mechanism for hydrogen oxidation. To extend the model to pressures characteristic of internal combustion engines, it was necessary to apply theoretical pressure falloff formalisms for several key steps in the reaction mechanism. We have continued development of simplified reaction mechanisms for hydrogen oxidation, we have implemented those mechanisms into multidimensional computational fluid dynamics models, and we have used models of chemistry and fluid dynamics to address selected application problems. At the present time, we are using computed high pressure flame, and auto-ignition data to further refine the simplified kinetics models that are then to be used in multidimensional fluid mechanics models. Detailed kinetics studies have investigated hydrogen flames and ignition of hydrogen behind shock waves, intended to refine the detailed reactions mechanisms.
Unravelling the Maillard reaction network by multiresponse kinetic modelling
Martins, S.I.F.S.
2003-01-01
The Maillard reaction is an important reaction in food industry. It is responsible for the formation of colour and aroma, as well as toxic compounds as the recent discovered acrylamide. The knowledge of kinetic parameters, such as rate constants and activation energy, is necessary to predict its extent and, consequently, to optimise it. Each of the chapters presented in this thesis can be seen as a necessary step to succeed in applying multiresponse kinetic modelling in a complex reaction, su...
Kinetic modelling of the thermal decomposition of ettringite into metaettringite
Pourchez, Jérémie; Valdivieso, Françoise; Grosseau, Philippe; Govin, Alexandre; Guilhot, Bernard
2006-01-01
Despite recent insights into thermal stability of ettringite and structural changes during decomposition, a lack of knowledge on nucleation and growth mechanisms of metaettringite remained. Therefore, a better understanding of the kinetic modelling of this heterogeneous reaction was proposed. Thanks to an experimental approach allowing to check the validity of kinetic assumptions (rate-determining step, expression of the rate as d alpha/dt=k f(alpha)...), a good agreement was found between th...
Kinetic model for the collisionless sheath of a collisional plasma
Tang, Xian-Zhu; Guo, Zehua
2016-08-01
Collisional plasmas typically have mean-free-path still much greater than the Debye length, so the sheath is mostly collisionless. Once the plasma density, temperature, and flow are specified at the sheath entrance, the profile variation of electron and ion density, temperature, flow speed, and conductive heat fluxes inside the sheath is set by collisionless dynamics, and can be predicted by an analytical kinetic model distribution. These predictions are contrasted here with direct kinetic simulations, showing good agreement.
Modelling opinion formation by means of kinetic equations
Boudin, Laurent; Salvarani, Francesco
2010-01-01
In this chapter, we review some mechanisms of opinion dynamics that can be modelled by kinetic equations. Beside the sociological phenomenon of compromise, naturally linked to collisional operators of Boltzmann kind, many other aspects, already mentioned in the sociophysical literature or no, can enter in this framework. While describing some contributions appeared in the literature, we enlighten some mathematical tools of kinetic theory that can be useful in the context of sociophysics.
Kinetic model of continuous-wave flow chemical lasers
Gao, Z.; X., E.
1982-02-01
A kinetic approach to modeling the gain in a chemical wave continuous laser when the lasing frequency is coincident with the center of the line shape is presented. Governing equations are defined for the relaxing behavior of an initially nonequilibrium distribution toward the local equilibrium Boltzmann-Maxwellian distribution. A new gain is introduced which is related to the thermal motion of the molecules and cold-reaction and premixed CW models are discussed. Coincidence of the lasing frequency with the line shape is demonstrated to result in a radiative intensity within the homogeneous broadening limit. The rate model predictions are compared with those of the kinetic model. It is found that when the broadening parameter is less than 0.2 the kinetic model more accurately describes the behavior of the CW chemical laser.
A tool model for predicting atmospheric kinetics with sensitivity analysis
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
A package( a tool model) for program of predicting atmospheric chemical kinetics with sensitivity analysis is presented. The new direct method of calculating the first order sensitivity coefficients using sparse matrix technology to chemical kinetics is included in the tool model, it is only necessary to triangularize the matrix related to the Jacobian matrix of the model equation. The Gear type procedure is used to integrate amodel equation and its coupled auxiliary sensitivity coefficient equations. The FORTRAN subroutines of the model equation, the sensitivity coefficient equations, and their Jacobian analytical expressions are generated automatically from a chemical mechanism. The kinetic representation for the model equation and its sensitivity coefficient equations, and their Jacobian matrix is presented. Various FORTRAN subroutines in packages, such as SLODE, modified MA28, Gear package, with which the program runs in conjunction are recommended.The photo-oxidation of dimethyl disulfide is used for illustration.
Wang, Zhandong
2015-07-01
Ethylcyclohexane (ECH) is a model compound for cycloalkanes with long alkyl side-chains. A preliminary investigation on ECH (Wang et al., Proc. Combust. Inst., 35, 2015, 367-375) revealed that an accurate ECH kinetic model with detailed fuel consumption mechanism and aromatic growth pathways, as well as additional ECH pyrolysis and oxidation data with detailed species concentration covering a wide pressure and temperature range are required to understand the ECH combustion kinetics. In this work, the flow reactor pyrolysis of ECH at various pressures (30, 150 and 760Torr) was studied using synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry (PIMS) and gas chromatography (GC). The mole fraction profiles of numerous major and minor species were evaluated, and good agreement was observed between the PIMS and GC data sets. Furthermore, a fuel-rich burner-stabilized laminar premixed ECH/O
Transperitoneal transport of creatinine. A comparison of kinetic models
DEFF Research Database (Denmark)
Fugleberg, S; Graff, J; Joffe, P; Løkkegaard, H; Feldt-Rasmussen, B; Fogh-Andersen, N; Nielsen, S L
1994-01-01
Six kinetic models of transperitoneal creatinine transport were formulated and validated on the basis of experimental results obtained from 23 non-diabetic patients undergoing peritoneal dialysis. The models were designed to elucidate the presence or absence of diffusive, non-lymphatic convective...... the model including all three forms of transport is superior to other models. We conclude that the best model of transperitoneal creatinine transport includes diffusion, non-lymphatic convective transport and lymphatic convective transport....
On a kinetic model for a simple market economy
Cordier, Stéphane; Pareschi, Lorenzo; Toscani, Giuseppe
2004-01-01
In this paper, we consider a simple kinetic model of economy involving both exchanges between agents and speculative trading. We show that the kinetic model admits non trivial quasi-stationary states with power law tails of Pareto type. In order to do this we consider a suitable asymptotic limit of the model yielding a Fokker-Planck equation for the distribution of wealth among individuals. For this equation the stationary state can be easily derived and shows a Pareto power law tail. Numeric...
Modeling Kinetics of Distortion in Porous Bi-layered Structures
DEFF Research Database (Denmark)
Tadesse Molla, Tesfaye; Frandsen, Henrik Lund; Bjørk, Rasmus;
2013-01-01
because of different sintering rates of the materials resulting in undesired distortions of the component. An analytical model based on the continuum theory of sintering has been developed to describe the kinetics of densification and distortion in the sintering processes. A new approach is used to...... extract the material parameters controlling shape distortion through optimizing the model to experimental data of free shrinkage strains. The significant influence of weight of the sample (gravity) on the kinetics of distortion is taken in to consideration. The modeling predictions indicate good agreement...
Kinetic modeling of the Townsend breakdown in argon
Macheret, S. O.; Shneider, M. N.
2013-10-01
Kinetic modeling of the Townsend breakdown in argon was performed in the "forward-back" approximation. The kinetic model was found to adequately describe the left branch of the Paschen curve, and the important role of ionization by fast ions and atoms near the cathode, as well as the increase in secondary emission coefficient in strong electric fields described in the literature, was confirmed. The modeling also showed that the electron energy distribution function develops a beam of high-energy electrons and that the runaway effect, i.e., the monotonic increase of the mean electron energy with the distance from the cathode, occurs at the left branch of the Paschen curve.
Ab initio and kinetic modeling studies of formic acid oxidation
DEFF Research Database (Denmark)
Marshall, Paul; Glarborg, Peter
2015-01-01
A detailed chemical kinetic model for oxidation of formic acid (HOCHO) in flames has been developed, based on theoretical work and data from literature. Ab initio calculations were used to obtain rate coefficients for reactions of HOCHO with H, O, and HO2. Modeling predictions with the mechanism...... on calculations with the kinetic model. Formic acid is consumed mainly by reaction with OH, yielding OCHO, which dissociates rapidly to CO2 + H, and HOCO, which may dissociate to CO + OH or CO2 + H, or react with H, OH, or O2 to form more stable products. The branching fraction of the HOCHO + OH...
Information cascade, Kirman's ant colony model, and kinetic Ising model
Hisakado, Masato
2014-01-01
In this paper, we discuss a voting model in which voters can obtain information from a finite number of previous voters. There exist three groups of voters: (i) digital herders and independent voters, (ii) analog herders and independent voters, and (iii) tanh-type herders. In our previous paper, we used the mean field approximation for case (i). In that study, if the reference number r is above three, phase transition occurs and the solution converges to one of the equilibria. In contrast, in the current study, the solution oscillates between the two equilibria, that is, good and bad equilibria. In this paper, we show that there is no phase transition when r is finite. If the annealing schedule is adequately slow from finite r to infinite r, the voting rate converges only to the good equilibrium. In case (ii), the state of reference votes is equivalent to that of Kirman's ant colony model, and it follows beta binomial distribution. In case (iii), we show that the model is equivalent to the finite-size kinetic...
A kinetic model for the burst phase of processive cellulases
DEFF Research Database (Denmark)
Præstgaard, Eigil; Olsen, Jens Elmerdahl; Murphy, Leigh;
2011-01-01
negligible. Here, we propose an explicit kinetic model for this behavior, which uses classical burst phase theory as the starting point. The model is tested against calorimetric measurements of the activity of the cellobiohydrolase Cel7A from Trichoderma reesei on amorphous cellulose. A simple version of the...
Simplified kinetic models of methanol oxidation on silver
DEFF Research Database (Denmark)
Andreasen, A.; Lynggaard, H.; Stegelmann, C.;
2005-01-01
Recently the authors developed a microkinetic model of methanol oxidation on silver [A. Andreasen, H. Lynggaard, C. Stegelmann, P. Stoltze, Surf. Sci. 544 (2003) 5-23]. The model successfully explains both surface science experiments and kinetic experiments at industrial conditions applying...
Simplified kinetic models of methanol oxidation on silver
DEFF Research Database (Denmark)
Andreasen, Anders; Lynggaard, Hasse Harloff; Stegelmann, Carsten;
2005-01-01
Recently the authors developed a microkinetic model of methanol oxidation on silver [A. Andreasen, H. Lynggaard, C. Stegelmann, P. Stoltze, Surf. Sci. 544 (2003) 5–23]. The model successfully explains both surface science experiments and kinetic experiments at industrial conditions applying...
Kinetic study of Chinese biomass slow pyrolysis: Comparison of different kinetic models
Energy Technology Data Exchange (ETDEWEB)
Song Hu; Andreas Jess; Minhou Xu [Huazhong University of Science and Technology, Hubei (China). State Key Laboratory of Coal Combustion
2007-12-15
The slow pyrolysis of six Chinese biomasses was studied by thermogravimetric experiments. Non-linear square fitting method is used to calculate DTG data. The analysis results show that it is not possible to exactly represent the biomass pyrolysis by a one-step model with different mechanisms. Thus, three-pseudocomponent models were used to simulate the biomass pyrolysis. It was found that the three-pseudocomponent model with n-order kinetics (model II) is more accurate than the model with first-order kinetics (model I). Activation energies of three-pseudocomponents in model II are bigger than the values in model I. It is shown that model II yields the best simulation results, especially with respect to describe accurately the pyrolysis of the first pseudocomponent (hemicellulose) and the last one (lignin). Nevertheless, with regard to a practical utilization, the three-pseudocomponent model with a reaction order of one could be used, because the accuracy to represent biomass pyrolysis is high enough. Unrealistic high values of the reaction order are avoided, and thus this model is more realistic with respect to the chemical interpretation of the reaction order. 19 refs., 9 figs., 2 tabs.
Computer-Aided Construction of Chemical Kinetic Models
Energy Technology Data Exchange (ETDEWEB)
Green, William H. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
2014-12-31
The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriate refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.
Kinetic modelling for zinc (II) ions biosorption onto Luffa cylindrica
Oboh, I.; Aluyor, E.; Audu, T.
2015-03-01
The biosorption of Zinc (II) ions onto a biomaterial - Luffa cylindrica has been studied. This biomaterial was characterized by elemental analysis, surface area, pore size distribution, scanning electron microscopy, and the biomaterial before and after sorption, was characterized by Fourier Transform Infra Red (FTIR) spectrometer. The kinetic nonlinear models fitted were Pseudo-first order, Pseudo-second order and Intra-particle diffusion. A comparison of non-linear regression method in selecting the kinetic model was made. Four error functions, namely coefficient of determination (R2), hybrid fractional error function (HYBRID), average relative error (ARE), and sum of the errors squared (ERRSQ), were used to predict the parameters of the kinetic models. The strength of this study is that a biomaterial with wide distribution particularly in the tropical world and which occurs as waste material could be put into effective utilization as a biosorbent to address a crucial environmental problem.
A kinetic compartment model for evaluating salivary gland scintigraphies
DEFF Research Database (Denmark)
Afzelius, Pia; Fuglsang, Stefan
2014-01-01
PURPOSE: The semi-quantitative analysis of salivary gland scintigraphy with (99m) Tc-pertechnetate has been used to evaluate salivary gland function. However, no objective parameters distinguishing abnormal from normal functions have been established thus far. We propose using a simple kinetic...... model applied to the four major salivary glands. This kinetic model is based on a two-compartment model and the assumption of first-order kinetics to characterize normal salivary gland function and other selected parameters to evaluate the normal function of salivary glands. METHODS: Thirty patients...... referred for (99m) Tc-pertechnetate thyroid scintigraphy were studied. Dynamic imaging of the head in a fixed anterior projection was performed after an intravenous bolus injection of 150 MBq (99m) Tc-pertechnetate using a gamma scintillation camera. After 30 min, lemon juice was orally administered...
Kinetic modelling for zinc (II) ions biosorption onto Luffa cylindrica
Energy Technology Data Exchange (ETDEWEB)
Oboh, I., E-mail: innocentoboh@uniuyo.edu.ng [Department of Chemical and Petroleum Engineering, University of Uyo, Uyo (Nigeria); Aluyor, E.; Audu, T. [Department of Chemical Engineering, University of Uyo, BeninCity, BeninCity (Nigeria)
2015-03-30
The biosorption of Zinc (II) ions onto a biomaterial - Luffa cylindrica has been studied. This biomaterial was characterized by elemental analysis, surface area, pore size distribution, scanning electron microscopy, and the biomaterial before and after sorption, was characterized by Fourier Transform Infra Red (FTIR) spectrometer. The kinetic nonlinear models fitted were Pseudo-first order, Pseudo-second order and Intra-particle diffusion. A comparison of non-linear regression method in selecting the kinetic model was made. Four error functions, namely coefficient of determination (R{sup 2}), hybrid fractional error function (HYBRID), average relative error (ARE), and sum of the errors squared (ERRSQ), were used to predict the parameters of the kinetic models. The strength of this study is that a biomaterial with wide distribution particularly in the tropical world and which occurs as waste material could be put into effective utilization as a biosorbent to address a crucial environmental problem.
Sum rule limitations of kinetic particle-production models
International Nuclear Information System (INIS)
Photoproduction and absorption sum rules generalized to systems at finite temperature provide a stringent check on the validity of kinetic models for the production of hard photons in intermediate energy nuclear collisions. We inspect such models for the case of nuclear matter at finite temperature employed in a kinetic regime which copes those encountered in energetic nuclear collisions, and find photon production rates which significantly exceed the limits imposed by the sum rule even under favourable concession. This suggests that coherence effects are quite important and the production of photons cannot be considered as an incoherent addition of individual NNγ production processes. The deficiencies of present kinetic models may also apply for the production of probes such as the pion which do not couple perturbatively to the nuclear currents. (orig.)
Kinetic models for irreversible processes on a lattice
Energy Technology Data Exchange (ETDEWEB)
Wolf, N.O.
1979-04-01
The development and application of kinetic lattice models are considered. For the most part, the discussions are restricted to lattices in one-dimension. In Chapter 1, a brief overview of kinetic lattice model formalisms and an extensive literature survey are presented. A review of the kinetic models for non-cooperative lattice events is presented in Chapter 2. The development of cooperative lattice models and solution of the resulting kinetic equations for an infinite and a semi-infinite lattice are thoroughly discussed in Chapters 3 and 4. The cooperative models are then applied to the problem of theoretically dtermining the sticking coefficient for molecular chemisorption in Chapter 5. In Chapter 6, other possible applications of these models and several model generalizations are considered. Finally, in Chapter 7, an experimental study directed toward elucidating the mechanistic factors influencing the chemisorption of methane on single crystal tungsten is reported. In this it differs from the rest of the thesis which deals with the statistical distributions resulting from a given mechanism.
Encapsulates for Food Bioconversions and Metabolite Production
Breguet, Véronique; Vojinovic, Vojislav; Marison, Ian W.
The control of production costs in the food industry must be very strict as a result of the relatively low added value of food products. Since a wide variety of enzymes and/or cells are employed in the food industry for starch processing, cheese making, food preservation, lipid hydrolysis and other applications, immobilization of the cells and/or enzymes has been recognized as an attractive approach to improving food processes while minimizing costs. This is due to the fact that biocatalyst immobilization allows for easier separation/purification of the product and reutilization of the biocatalyst. The advantages of the use of immobilized systems are many, and they have a special relevance in the area of food technology, especially because industrial processes using immobilized biosystems are usually characterized by lower capital/energy costs and better logistics. The main applications of immobilization, related to the major processes of food bioconversions and metabolite production, will be described and discussed in this chapter.
Khonde, Ruta Dhanram; Chaurasia, Ashish Subhash
2015-04-01
The present study provides the kinetic model to describe the pyrolysis of sawdust, rice-husk and sugarcane bagasse as biomass. The kinetic scheme used for modelling of primary pyrolysis consisting of the two parallel reactions giving gaseous volatiles and solid char. Estimation of kinetic parameters for pyrolysis process has been carried out for temperature range of 773-1,173 K. As there are serious issues regarding non-convergence of some of the methods or solutions converging to local-optima, the proposed kinetic model is optimized to predict the best values of kinetic parameters for the system using three approaches—Two-dimensional surface fitting non-linear regression technique, MS-Excel Solver Tool and COMSOL software. The model predictions are in agreement with experimental data over a wide range of pyrolysis conditions. The estimated value of kinetic parameters are compared with earlier researchers and found to be matching well.
International Nuclear Information System (INIS)
Two of the methods that can be used for the measurement of the subcriticality of a multiplying system are the inverse kinetic (IK) and the pulsed neutron source (PNS) techniques. These methods depend considerably on correction factors and/or kinetic parameters, which usually need to be calculated using the same neutronic codes as those being validated via the experiments. The use of epithermal detectors to reduce the dependence of area-ratio PNS measurements on calculated correction factors was reported previously. In the current work, for the first time, epithermal detectors have been used for IK measurements. As in the case of the PNS experiments, these were carried out in core/reflector configurations with large spatial effects, systematic comparisons with thermal measurements clearly bringing out the considerably lower sensitivity of the epithermal IK results to calculational corrections. A new two-group point-kinetic model has currently been developed as an extension of the usual theoretical basis (employing a single energy group) for analyzing kinetic experiments. This has been essential for justifying the analysis methodology employed for the epithermal IK measurements
Bayesian inference of chemical kinetic models from proposed reactions
Galagali, Nikhil
2015-02-01
© 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model structure. Most existing applications of Bayesian model selection methods to chemical kinetics have been limited to comparisons among a small set of models, however. The significant computational cost of evaluating posterior model probabilities renders traditional Bayesian methods infeasible when the model space becomes large. We present a new framework for tractable Bayesian model inference and uncertainty quantification using a large number of systematically generated model hypotheses. The approach involves imposing point-mass mixture priors over rate constants and exploring the resulting posterior distribution using an adaptive Markov chain Monte Carlo method. The posterior samples are used to identify plausible models, to quantify rate constant uncertainties, and to extract key diagnostic information about model structure-such as the reactions and operating pathways most strongly supported by the data. We provide numerical demonstrations of the proposed framework by inferring kinetic models for catalytic steam and dry reforming of methane using available experimental data.
Kinetic roughening in models of molecular-beam epitaxy growth
International Nuclear Information System (INIS)
A brief survey of recent progress in understanding the kinetic roughening in growth models with surface diffusion, which are relevant for growth by molecular-beam epitaxy, in given. The main emphasis is on results of computer simulations. Properties of several different models are described and compared. In particular, results for two models, the Wolf-Villain model (and its modifications) and the full diffusion model, in 1+1, 2+1 and also in higher dimensions are presented. The asymptotic behaviour of the Wolf-Villain model is of an Edwards-Wilkinson type. Both models show an unusual scaling behaviour of the height-height correlation function
A kinetic model of carbon burnout in pulverized coal combustion
Energy Technology Data Exchange (ETDEWEB)
Hurt, R.; Jian-Kuan Sun; Lunden, M. [Brown University, Providence, RI (United States). Division of Engineering
1998-04-01
The degree of carbon burnout is an important operating characteristic of full-scale suspension-fired coal combustion systems affecting boiler efficiency, electrostatic precipitator operation and the value of fly ash as a saleable product. Prediction of carbon loss requires special char combustion kinetics valid through the very high conversions targeted in industry (typically {gt} 99.5%), and valid for a wide-range of particle temperature histories occurring in full-scale furnaces. The paper presents high-temperature kinetic data for five coal chars in the form of time-resolved burning profiles that include the late stages of combustion. It then describes the development and validation of the Carbon Burnout Kinetic Model (CBK), a coal-general kinetics package that is specifically designed to predict the total extent of carbon burnout and ultimate fly ash carbon content for prescribed temperature/oxygen histories typical of pulverized coal combustion systems. The model combines the single-film treatment of cha oxidation with quantitative descriptions of thermal annealing, statistical kinetics, statistical densities, and ash inhibition in the late stages of combustion. In agreement with experimental observations, the CBK model predicts (1) low reactivities for unburned carbon residues extracted from commercial ash samples, (2) reactivity loss in the late stages of laboratory combustion, (3) the observed sensitivity of char reactivity to high-temperature heat treatment on second and subsecond time scales, and (4) the global reaction inhibition by mineral matter in the late stages of combustion observed in single-particle imaging studies. The model ascribes these various char deactivation phenomena to the combined effects of thermal annealing, ash inhibition, and the preferential consumption of more reactive particles (statistical kinetics), the relative contributions of which vary greatly with combustion conditions. 39 refs., 4 figs., 4 tabs., 1 app.
Kinetics and modeling of anaerobic digestion process
DEFF Research Database (Denmark)
Gavala, Hariklia N.; Angelidaki, Irini; Ahring, Birgitte Kiær
Anaerobic digestion modeling started in the early 1970s when the need for design and efficient operation of anaerobic systems became evident. At that time not only was the knowledge about the complex process of anaerobic digestion inadequate but also there were computational limitations. Thus, the...... first models were very simple and consisted of a limited number of equations. During the past thirty years much research has been conducted on the peculiarities of the process and on the factors that influence it on the one hand while an enormous progress took place in computer science on the other. The...... combination of both parameters resulted in the development of more and more concise and complex models. In this chapter the most important models found in the literature are described starting from the simplest and oldest to the more recent and complex ones....
Experimental and modeling investigation on structure H hydrate formation kinetics
International Nuclear Information System (INIS)
Highlights: • Applying affinity model for the formation kinetics of sH hydrate and two stage kinetics. • Performing the experiments of hydrate formation of sH with MCP. • A unique path for the SH hydrate formation. - Abstract: In this work, the kinetics of crystal H hydrate and two stage kinetics formation is modeled by using the chemical affinity model for the first time. The basic idea is that there is a unique path for each experiment by which the crystallization process decays the affinity. The experiments were performed at constant temperatures of 274.15, 275.15, 275.65, 276.15 and 277.15 K. The initial pressure of each experiment is up to 25 bar above equilibrium pressure of sI. Methylcyclohexane (MCH), methylcyclopentane (MCP) and tert-butyl methyl ether (TBME) are used as sH former and methane is used as a help gas. The parameters of the affinity model (Ar and tk) are determined and the results show that the parameter of (Ar)/(RT) has not a constant value when temperature changes in each group of experiments. The results indicate that this model can predict experimental data very well at several conditions
Kinetics of steel slag leaching: Batch tests and modeling
International Nuclear Information System (INIS)
Reusing steel slag as an aggregate for road construction requires to characterize the leaching kinetics and metal releases. In this study, basic oxygen furnace (BOF) steel slag were subjected to batch leaching tests at liquid to solid ratios (L/S) of 10 and 100 over 30 days; the leachate chemistry being regularly sampled in time. A geochemical model of the steel slag is developed and validated from experimental data, particularly the evolution with leaching of mineralogical composition of the slag and trace element speciation. Kinetics is necessary for modeling the primary phase leaching, whereas a simple thermodynamic equilibrium approach can be used for secondary phase precipitation. The proposed model simulates the kinetically-controlled dissolution (hydrolysis) of primary phases, the precipitation of secondary phases (C-S-H, hydroxide and spinel), the pH and redox conditions, and the progressive release of major elements as well as the metals Cr and V. Modeling indicates that the dilution effect of the L/S ratio is often coupled to solubility-controlled processes, which are sensitive to both the pH and the redox potential. A sensitivity analysis of kinetic uncertainties on the modeling of element releases is performed.
Towards a principled way of making kinetic models from data
Presse, Steve
2012-02-01
Kinetic model extraction from noisy data is the basic route to mechanistic insight in biology. I will show how the tools of Maximum Caliber (the dynamical analog of Maximum Entropy) can be used to infer -and not fit- models in a way which is driven by the structure and limitations of the data. For instance, the typical output of an experiment in systems biology is the stochastic expression of one reporter gene. Master equations used to model the regulatory process underlying the stochastic gene expression require knowledge of a circuit topology and rates. However rates and topology are often fit as these are rarely all independently determinable from the limited data. Our goal is to build a kinetic model from the data available with no adjustable parameter using the tools of Maximum Caliber. We apply our method to infer the statistics of rare stochastic switching events in the genetic toggle switch from fluctuations on shorter measurable timescales. In addition, we discuss how these tools can be used to infer kinetic models from real single molecule data drawn from anomalous folding kinetics of phosphoglycerate kinase and RNA hairpin zipping-unzipping time traces.
Modeling uptake kinetics of cadmium by field-grown lettuce
International Nuclear Information System (INIS)
Cadmium uptake by field grown Romaine lettuce treated with P-fertilizers of different Cd levels was investigated over an entire growing season. Results indicated that the rate of Cd uptake at a given time of the season can be satisfactorily described by the Michaelis-Menten kinetics, that is, plant uptake increases as the Cd concentration in soil solution increases, and it gradually approaches a saturation level. However, the rate constant of the Michaelis-Menten kinetics changes over the growing season. Under a given soil Cd level, the cadmium content in plant tissue decreases exponentially with time. To account for the dynamic nature of Cd uptake, a kinetic model integrating the time factor was developed to simulate Cd plant uptake over the growing season: CPlant = CSolution . PUFmax . exp[-b . t], where CPlant and CSolution refer to the Cd content in plant tissue and soil solution, respectively, PUFmax and b are kinetic constants. - A kinetic model was developed to evaluate the uptake of Cd under field conditions
A Discrete Velocity Traffic Kinetic Model Including Desired Speed
Directory of Open Access Journals (Sweden)
Shoufeng Lu
2013-05-01
Full Text Available We introduce the desired speed variable into the table of games and formulate a new table of games and the corresponding discrete traffic kinetic model. We use the hybrid programming technique of VB and MATLAB to develop the program. Lastly, we compared the proposed model result and the detector data. The results show that the proposed model can describe the traffic flow evolution.
Monochromatic thermoluminescence and models of recombination kinetics in ionic solids
Ratnam, V.; Gartia, R.; Acharya, B.
1980-01-01
Thermoluminescence (TL) emission spectra, monochromatic isothermal decay and photostimulated monochromatic TL results are utilized to establish the recombination kinetics as well as the nature of charge carriers in the TL of KCl : Mn system. These results support our earlier model wherein diinterstitials are shown to play the intermediate role in the TL process.
Ordering kinetics in model systems with inhibited interfacial adsorption
DEFF Research Database (Denmark)
Willart, J.-F.; Mouritsen, Ole G.; Naudts, J.; Descamps, M.
1992-01-01
The ordering kinetics in two-dimensional Ising-like spin moels with inhibited interfacial adsorption are studied by computer-simulation calculations. The inhibited interfacial adsorption is modeled by a particular interfacial adsorption condition on the structure of the domain wall between...
Energetic Mapping of Ni Catalysts by Detailed Kinetic Modeling
DEFF Research Database (Denmark)
Bjørgum, Erlend; Chen, De; Bakken, Mari G.; Christensen, Kjersti O.; Holmen, Anders; Lytken, Ole; Chorkendorff, Ib
2005-01-01
precursor seems to result in more steplike sites, kinks, and defects for carbon monoxide dissociation. A detailed kinetic modeling of the TPO results based on elementary reaction steps has been conducted to give an energetic map of supported Ni catalysts. Experimental results from the ideal Ni surface fit...
Estimation of Kinetic Parameters in an Automotive SCR Catalyst Model
DEFF Research Database (Denmark)
Åberg, Andreas; Widd, Anders; Abildskov, Jens;
2016-01-01
A challenge during the development of models for simulation of the automotive Selective Catalytic Reduction catalyst is the parameter estimation of the kinetic parameters, which can be time consuming and problematic. The parameter estimation is often carried out on small-scale reactor tests, or p...
Kinetics and modeling of anaerobic digestion process
DEFF Research Database (Denmark)
Gavala, Hariklia N.; Angelidaki, Irini; Ahring, Birgitte Kiær
2003-01-01
Anaerobic digestion modeling started in the early 1970s when the need for design and efficient operation of anaerobic systems became evident. At that time not only was the knowledge about the complex process of anaerobic digestion inadequate but also there were computational limitations. Thus...
Laplace transform in tracer kinetic modeling
Energy Technology Data Exchange (ETDEWEB)
Hauser, Eliete B., E-mail: eliete@pucrs.br [Instituto do Cerebro (InsCer/FAMAT/PUC-RS), Porto Alegre, RS, (Brazil). Faculdade de Matematica
2013-07-01
The main objective this paper is to quantify the pharmacokinetic processes: absorption, distribution and elimination of radiopharmaceutical(tracer), using Laplace transform method. When the drug is administered intravenously absorption is complete and is available in the bloodstream to be distributed throughout the whole body in all tissues and fluids, and to be eliminated. Mathematical modeling seeks to describe the processes of distribution and elimination through compartments, where distinct pools of tracer (spatial location or chemical state) are assigned to different compartments. A compartment model is described by a system of differential equations, where each equation represents the sum of all the transfer rates to and from a specific compartment. In this work a two-tissue irreversible compartment model is used for description of tracer, [{sup 18}F]2-fluor-2deoxy-D-glucose. In order to determine the parameters of the model, it is necessary to have information about the tracer delivery in the form of an input function representing the time-course of tracer concentration in arterial blood or plasma. We estimate the arterial input function in two stages and apply the Levenberg-Marquardt Method to solve nonlinear regressions. The transport of FDG across de arterial blood is very fast in the first ten minutes and then decreases slowly. We use de Heaviside function to represent this situation and this is the main contribution of this study. We apply the Laplace transform and the analytical solution for two-tissue irreversible compartment model is obtained. The only approach is to determinate de arterial input function. (author)
Second-order kinetic Kohn-Sham lattice model
Solórzano, S.; Mendoza, M.; Herrmann, H. J.
2016-06-01
In this work, we introduce a semi-implicit second-order correction scheme to the kinetic Kohn-Sham lattice model. This approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the Periodic Table, finding good agreement with the expected values. Additionally, we simulate the ethane molecule, where we recover the bond lengths and compare the results with standard methods. Finally, we discuss the current applicability of pseudopotentials within the lattice kinetic Kohn-Sham approach.
Chemical kinetics and combustion modelling with CFX 4
Energy Technology Data Exchange (ETDEWEB)
Stopford, P. [AEA Technology, Computational Fluid Dynamics Services Harwell, Oxfordshire (United Kingdom)
1997-12-31
The presentation describes some recent developments in combustion and kinetics models used in the CFX software of AEA Technology. Three topics are highlighted: the development of coupled solvers in a traditional `SIMPLE`-based CFD code, the use of detailed chemical kinetics mechanism via `look-up` tables and the application of CFD to large-scale multi-burner combustion plant. The aim is identify those physical approximations and numerical methods that are likely to be most useful in the future and those areas where further developments are required. (author) 6 refs.
Second order kinetic Kohn-Sham lattice model
Solorzano, Sergio; Herrmann, Hans
2016-01-01
In this work we introduce a new semi-implicit second order correction scheme to the kinetic Kohn-Sham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the periodic table finding good agreement with the expected values. Additionally we simulate the ethane molecule where we recover the bond lengths and compare the results with standard methods. Finally, we discuss the current applicability of pseudopotentials within the lattice kinetic Kohn-Sham approach.
Simple kinetic model for plasma in stochastic helical field
International Nuclear Information System (INIS)
The kinetic equation for a plasma in stochastic electromagnetic helical field is constructed and examined. The kinetic equation contains additional term, proportional to the helicity. The solution describing evolution of the distribution function for arbitrary initial conditions is found and the possible consequences of the presence of the helicity term are discussed. Model example is considered when the single-momentum electron beam with inhomogeneous velocity profile creates a new particle flow in transverse direction, so that the resulting flow also possesses helicity. 13 refs. (author)
Ensemble Kinetic Modeling of Metabolic Networks from Dynamic Metabolic Profiles
Directory of Open Access Journals (Sweden)
Gengjie Jia
2012-11-01
Full Text Available Kinetic modeling of metabolic pathways has important applications in metabolic engineering, but significant challenges still remain. The difficulties faced vary from finding best-fit parameters in a highly multidimensional search space to incomplete parameter identifiability. To meet some of these challenges, an ensemble modeling method is developed for characterizing a subset of kinetic parameters that give statistically equivalent goodness-of-fit to time series concentration data. The method is based on the incremental identification approach, where the parameter estimation is done in a step-wise manner. Numerical efficacy is achieved by reducing the dimensionality of parameter space and using efficient random parameter exploration algorithms. The shift toward using model ensembles, instead of the traditional “best-fit” models, is necessary to directly account for model uncertainty during the application of such models. The performance of the ensemble modeling approach has been demonstrated in the modeling of a generic branched pathway and the trehalose pathway in Saccharomyces cerevisiae using generalized mass action (GMA kinetics.
Kinetic Model of Biodiesel Processing Using Ultrasound
Bambang Susilo
2009-01-01
Ultrasound is predicted to be able to accelerate the chemical reaction, to increase the conversion of plant oil into biodiesel, and to decrease the need of catalyst and energy input. The application of ultrasound for processing of biodiesel and the mathematical model were conducted in this research. The result of the experiments showed that the ultrasound increased reaction rate and the conversion of palm oil into biodiesel up to 100%. It was better than the process with mechanical stirrer th...
POLCA-T Neutron Kinetics Model Benchmarking
Kotchoubey, Jurij
2015-01-01
The demand for computational tools that are capable to reliably predict the behavior of a nuclear reactor core in a variety of static and dynamic conditions does inevitably require a proper qualification of these tools for the intended purposes. One of the qualification methods is the verification of the code in question. Hereby, the correct implementation of the applied model as well as its flawless implementation in the code are scrutinized. The present work concerns with benchmarking as a ...
Kinetics of Model Reactions for Interfacial Polymerization
Directory of Open Access Journals (Sweden)
Henry Hall
2012-02-01
Full Text Available To model the rates of interfacial polycondensations, the rates of reaction of benzoyl chloride and methyl chloroformate with various aliphatic monoamines in acetonitrile were determined at 25 °C. Buffering with picric acid slowed these extremely fast reactions so the rate constants could be determined from the rate of disappearance of picrate ion. The rates of the amine reactions correlated linearly with their Swain-Scott nucleophilicities.
Kinetics of Model Reactions for Interfacial Polymerization
Henry Hall; Robert Bates; Jeffrey Robertson; Anne Padias; Trevor Centeno-Hall
2012-01-01
To model the rates of interfacial polycondensations, the rates of reaction of benzoyl chloride and methyl chloroformate with various aliphatic monoamines in acetonitrile were determined at 25 °C. Buffering with picric acid slowed these extremely fast reactions so the rate constants could be determined from the rate of disappearance of picrate ion. The rates of the amine reactions correlated linearly with their Swain-Scott nucleophilicities.
Intrinsic Kinetic Modeling of Thermal Dimerization of C5 Fraction
Institute of Scientific and Technical Information of China (English)
Guo Liang; Wang Tiefeng; Li Dongfeng; Wang Jinfu
2016-01-01
This work aims to investigate the intrinsic kinetics of thermal dimerization of C5 fraction in the reactive distilla-tion process. Experiments are conducted in an 1000-mL stainless steel autoclave under some selected design conditions. By means of the weighted least squares method, the intrinsic kinetics of thermal dimerization of C5 fraction is established, and the corresponding pre-exponential factor as well as the activation energy are determined. For example, the pre-exponential factor A is equal to 4.39×105 and the activation energy Ea is equal to 6.58×104 J/mol for the cyclopentadiene dimerization re-action. The comparison between the experimental and calculated results shows that the kinetics model derived in this work is accurate and reliable, which can be used in the design of reactive distillation columns.
Detailed kinetic modeling of the thermal degradation of lignins
International Nuclear Information System (INIS)
The aim of this kinetic work is to provide a better understanding of the pyrolysis of lignin and biomasses not only in terms of devolatilazation rate but also of the volatile species released. The complexity of both lignin structure and its degradation mechanism meant that a lumping approach suitable for handling the huge amount of initial, intermediate and final products had to be used. Despite these simplifications, the proposed semi-detailed kinetic scheme involves about 100 molecular and radical species in 500 elementary and lumped reactions. It has already been proved that this lignin devolatilization model correctly predicts the degradation rates and the detail of the released products. This work constitutes an initial yet significant step towards deriving a complete kinetic scheme of biomass devolatilization.
STUDY AND MODELING OF THE DISINTEGRATION KINETICS OF COATED PAPER
Directory of Open Access Journals (Sweden)
Josep Puig
2011-03-01
Full Text Available The disintegration of recovered paper is the first operation in the preparation of recycled pulp. It is known that the defibering process follows a first order kinetics from which it is possible to obtain the disintegration kinetic constant (KD by means of different ways. The disintegration constant can be obtained from the Somerville index results (%ISV and from the dissipated energy per volume unit (SS. The %ISV is related to the quantity of non-defibrated paper, as a measure of the non-disintegrated fiber residual (percentage of flakes, which is expressed in disintegration time units. In this work, disintegration kinetics from recycled coated paper has been evaluated, working at 20 rev/s rotor speed and for different fiber consistency (6, 8, 10, 12, and 14%. The results showed that the values of experimental disintegration kinetic constant, KD, through the analysis of Somerville index, as function of time, increased with the disintegration consistency. Therefore, as consistency increased, the disintegration time was drastically reduced. The calculation of the disintegration kinetic constant (modeled KD, extracted from the Rayleigh’s dissipation function, showed a good correlation with the experimental values using the evolution of the Somerville index or with the dissipated energy.
A spatially resolved surface kinetic model for forsterite dissolution
Maher, Kate; Johnson, Natalie C.; Jackson, Ariel; Lammers, Laura N.; Torchinsky, Abe B.; Weaver, Karrie L.; Bird, Dennis K.; Brown, Gordon E.
2016-02-01
The development of complex alteration layers on silicate mineral surfaces undergoing dissolution is a widely observed phenomenon. Given the complexity of these layers, most kinetic models used to predict rates of mineral-fluid interactions do not explicitly consider their formation. As a result, the relationship between the development of the altered layers and the final dissolution rate is poorly understood. To improve our understanding of the relationship between the alteration layer and the dissolution rate, we developed a spatially resolved surface kinetic model for olivine dissolution and applied it to a series of closed-system experiments consisting of three-phases (water (±NaCl), olivine, and supercritical CO2) at conditions relevant to in situ mineral carbonation (i.e. 60 °C, 100 bar CO2). We also measured the corresponding δ26/24Mg of the dissolved Mg during early stages of dissolution. Analysis of the solid reaction products indicates the formation of Mg-depleted layers on the olivine surface as quickly as 2 days after the experiment was started and before the bulk solution reached saturation with respect to amorphous silica. The δ26/24Mg of the dissolved Mg decreased by approximately 0.4‰ in the first stages of the experiment and then approached the value of the initial olivine (-0.35‰) as the steady-state dissolution rate was approached. We attribute the preferential release of 24Mg to a kinetic effect associated with the formation of a Mg-depleted layer that develops as protons exchange for Mg2+. We used experimental data to calibrate a surface kinetic model for olivine dissolution that includes crystalline olivine, a distinct "active layer" from which Mg can be preferentially removed, and secondary amorphous silica precipitation. By coupling the spatial arrangement of ions with the kinetics, this model is able to reproduce both the early and steady-state long-term dissolution rates, and the kinetic isotope fractionation. In the early stages of
Cleaner combustion developing detailed chemical kinetic models
Battin-Leclerc, Frédérique; Blurock, Edward
2013-01-01
This overview compiles the on-going research in Europe to enlarge and deepen the understanding of the reaction mechanisms and pathways associated with the combustion of an increased range of fuels. Focus is given to the formation of a large number of hazardous minor pollutants and the inability of current combustion models to predict the Â formation of minor products such as alkenes, dienes, aromatics, aldehydes and soot nano-particles which have a deleterious impact on both the environment and on human health. Cleaner Combustion describes, at a fundamental level, the reactive chemistry of min
Enzymatic hydrolysis of protein:mechanism and kinetic model
Institute of Scientific and Technical Information of China (English)
Qi Wei; He Zhimin
2006-01-01
The bioreaction mechanism and kinetic behavior of protein enzymatic hydrolysis for preparing active peptides were investigated to model and characterize the enzymatic hydrolysis curves.Taking into account single-substrate hydrolysis,enzyme inactivation and substrate or product inhibition,the reaction mechanism could be deduced from a series of experimental results carried out in a stirred tank reactor at different substrate concentrations,enzyme concentrations and temperatures based on M-M equation.An exponential equation dh/dt = aexp(-bh) was also established,where parameters a and b have different expressions according to different reaction mechanisms,and different values for different reaction systems.For BSA-trypsin model system,the regressive results agree with the experimental data,i.e.the average relative error was only 4.73%,and the reaction constants were determined as Km = 0.0748 g/L,Ks = 7.961 g/L,kd = 9.358/min,k2 =38.439/min,Ea= 64.826 kJ/mol,Ed= 80.031 kJ/mol in accordance with the proposed kinetic mode.The whole set of exponential kinetic equations can be used to model the bioreaction process of protein enzymatic hydrolysis,to calculate the thermodynamic and kinetic constants,and to optimize the operating parameters for bioreactor design.
Homogeneous gas phase models of relaxation kinetics in neon afterglow
Directory of Open Access Journals (Sweden)
Marković Vidosav Lj.
2007-01-01
Full Text Available The homogeneous gas phase models of relaxation kinetics (application of the gas phase effective coefficients to represent surface losses are applied for the study of charged and neutral active particles decay in neon afterglow. The experimental data obtained by the breakdown time delay measurements as a function of the relaxation time td (τ (memory curve is modeled in early, as well as in late afterglow. The number density decay of metastable states can explain neither the early, nor the late afterglow kinetics (memory effect, because their effective lifetimes are of the order of milliseconds and are determined by numerous collision quenching processes. The afterglow kinetics up to hundreds of milliseconds is dominated by the decay of molecular neon Ne2 + and nitrogen ions N2 + (present as impurities and the approximate value of N2 + ambipolar diffusion coefficient is determined. After the charged particle decay, the secondary emitted electrons from the surface catalyzed excitation of nitrogen atoms on the cathode determine the breakdown time delay down to the cosmic rays and natural radioactivity level. Due to the neglecting of number density spatial profiles, the homogeneous gas phase models give only the approximate values of the corresponding coefficients, but reproduce correctly other characteristics of afterglow kinetics from simple fits to the experimental data.
Developments in kinetic modelling of chalcocite particle oxidation
Energy Technology Data Exchange (ETDEWEB)
Jaervi, J.; Ahokainen, T.; Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Materials Processing and Powder Metallurgy
1997-12-31
A mathematical model for simulating chalcocite particle oxidation is presented. Combustion of pure chalcocite with oxygen is coded as a kinetic module which can be connected as a separate part of commercial CFD-package, PHOENICS. Heat transfer, fluid flow and combustion phenomena can be simulated using CFD-calculation together with the kinetic model. Interaction between gas phase and particles are taken into account by source terms. The aim of the kinetic model is to calculate the particle temperature, contents of species inside the particle, oxygen consumption and formation of sulphur dioxide. Four oxidation reactions are considered and the shrinking core model is used to describe the rate of the oxidation reactions. The model is verified by simulating the particle oxidation reactions in a laboratory scale laminar-flow furnace under different conditions and the model predicts the effects of charges correctly. In the future, the model validation will be done after experimental studies in the laminar flow-furnace. (author) 18 refs.
Nonlinear kinetic modeling of stimulated Raman scattering
Benisti, Didier
2011-10-01
Despite its importance for many applications, such as or Raman amplification or inertial confinement fusion, deriving a nonlinear estimate of Raman reflectivity in a plasma has remained quite a challenge for decades. This is mainly due to the nonlinear modification of the electron distribution function induced by the plasma wave (EPW), which, in turn, modifies the propagation of this wave. In this paper is derived an envelope equation for the EPW valid in 3D and which accounts for the nonlinear change of its collisionless (Landau-like) damping rate, group velocity, coupling to the electromagnetic drive, frequency and wave number. Our theoretical predictions for each of these terms are carefully compared against results from Vlasov simulations of stimulated Raman scattering (SRS), as well as with other theories. Moreover, our envelope model shows to be as accurate as a Vlasov code in predicting Raman threshold in 1D. Making comparisons with experimental results nevertheless requires including transverse dimensions and letting Raman start from noise. To this end, we performed a completely new derivation of the electrostatic fluctuations in a plasma, which accounts nonlinear effects. Moreover, based on our Multi-D simulations of Raman scattering with our envelope code BRAMA, we discuss the effect on SRS of wave front bowing, transverse detrapping and of a completely new defocussing effect due to the local change in the direction of the EPW group velocity induced by the nonlinear decrease of Landau damping.
Kinetic model of the Buyers’ market
Zhykharsky, Alexander V.
2013-09-01
In this work the following results are received. The closed mathematical apparatus describing the process of interaction of the Buyers’ market with retail Shop is created. The “statistical analogy” between the vacuum electrostatic diode and the Buyers’ market co-operating with retail Shop is considered. On the basis of the spent analysis the closed mathematical apparatus describing process of interaction of the Buyers’ market with retail Shop is created. The analytical expressions connecting a stream of Buyers, come to Shop, and a stream of the gain of Shop, with parameters of the Buyers’ market are received. For check of adequacy of the received model it is solved of some real “market” problems. On the basis of the spent researches principles of construction of Information-analytical Systems of new type which provide direct measurements of parameters of the Buyers’ market are developed. Actually these Systems are devices for measurement of parameters of this market. In this work it is shown that by means of the device developed for measurement of parameters of the Buyers’ market, creation of a new science-“demandodynamics” the Buyers’ market, is possible. Here the term “demandodynamics the Buyers’ market” is accepted by analogy to the term “thermodynamics” in physics. (In this work it is shown that for the Buyers’ market concept “demand” is similar to concept “temperature” in physics.) The construction methodology “demandodynamics” the Buyers’ market is defined and is shown that within the limits of this science working out of a technique of a direct control by a condition of the Buyers’ market is possible.
Plasma sheath studies using the kinetic trajectory simulation model
International Nuclear Information System (INIS)
Plasma sheath formed in front of a material wall for different cases have been studied. For given electron and ion distributions at the sheath entrance we use Kinetic Trajectory Simulation (KTS) model to obtain the solution to a non-neutral, time-independent, collisionless plasma sheath. The characteristic feature of the KTS method is that the distribution functions of the particle species involved are calculated directly by solving the related kinetic equations along the respective collisionless particle trajectories. For a given potential distribution, we calculate the exact ion distribution function by integrating Vlasov's equation along its characteristics and taking into account the scraping-off effect at the wall. The electron distribution, on the other hand, is calculated analytically, however taking into account the cut-off introduced by electron absorption at the wall.We also present a scheme for coupling a quasineutral two-fluid (electron-ion) presheath solution to a non-neutral, collisionless kinetic sheath solution for a 1d1v case. It has been observed that the sheath structure is highly influenced by the magnitude of potential applied to the wall. The applied kinetic model is thus expected to give better insight to the sheath phenomena. (author)
A kinetic-MHD model for low frequency phenomena
Energy Technology Data Exchange (ETDEWEB)
Cheng, C.Z.
1991-07-01
A hybrid kinetic-MHD model for describing low-frequency phenomena in high beta anisotropic plasmas that consist of two components: a low energy core component and an energetic component with low density. The kinetic-MHD model treats the low energy core component by magnetohydrodynamic (MHD) description, the energetic component by kinetic approach such as the gyrokinetic equation, and the coupling between the dynamics of these two components through plasma pressure in the momentum equation. The kinetic-MHD model optimizes both the physics contents and the theoretical efforts in studying low frequency MHD waves and transport phenomena in general magnetic field geometries, and can be easily modified to include the core plasma kinetic effects if necessary. It is applicable to any magnetized collisionless plasma system where the parallel electric field effects are negligibly small. In the linearized limit two coupled eigenmode equations for describing the coupling between the transverse Alfven type and the compressional Alfven type waves are derived. The eigenmode equations are identical to those derived from the full gyrokinetic equation in the low frequency limit and were previously analyzed both analytically nd numerically to obtain the eigenmode structure of the drift mirror instability which explains successfully the multi-satellite observation of antisymmetric field-aligned structure of the compressional magnetic field of Pc 5 waves in the magnetospheric ring current plasma. Finally, a quadratic form is derived to demonstrate the stability of the low-frequency transverse and compressional Alfven type instabilities in terms of the pressure anisotropy parameter {tau} and the magnetic field curvature-pressure gradient parameter. A procedure for determining the stability of a marginally stable MHD wave due to wave-particle resonances is also presented.
A kinetic-MHD model for low frequency phenomena
International Nuclear Information System (INIS)
A hybrid kinetic-MHD model for describing low-frequency phenomena in high beta anisotropic plasmas that consist of two components: a low energy core component and an energetic component with low density. The kinetic-MHD model treats the low energy core component by magnetohydrodynamic (MHD) description, the energetic component by kinetic approach such as the gyrokinetic equation, and the coupling between the dynamics of these two components through plasma pressure in the momentum equation. The kinetic-MHD model optimizes both the physics contents and the theoretical efforts in studying low frequency MHD waves and transport phenomena in general magnetic field geometries, and can be easily modified to include the core plasma kinetic effects if necessary. It is applicable to any magnetized collisionless plasma system where the parallel electric field effects are negligibly small. In the linearized limit two coupled eigenmode equations for describing the coupling between the transverse Alfven type and the compressional Alfven type waves are derived. The eigenmode equations are identical to those derived from the full gyrokinetic equation in the low frequency limit and were previously analyzed both analytically nd numerically to obtain the eigenmode structure of the drift mirror instability which explains successfully the multi-satellite observation of antisymmetric field-aligned structure of the compressional magnetic field of Pc 5 waves in the magnetospheric ring current plasma. Finally, a quadratic form is derived to demonstrate the stability of the low-frequency transverse and compressional Alfven type instabilities in terms of the pressure anisotropy parameter τ and the magnetic field curvature-pressure gradient parameter. A procedure for determining the stability of a marginally stable MHD wave due to wave-particle resonances is also presented
Reproducing Phenomenology of Peroxidation Kinetics via Model Optimization
Ruslanov, Anatole D.; Bashylau, Anton V.
2010-06-01
We studied mathematical modeling of lipid peroxidation using a biochemical model system of iron (II)-ascorbate-dependent lipid peroxidation of rat hepatocyte mitochondrial fractions. We found that antioxidants extracted from plants demonstrate a high intensity of peroxidation inhibition. We simplified the system of differential equations that describes the kinetics of the mathematical model to a first order equation, which can be solved analytically. Moreover, we endeavor to algorithmically and heuristically recreate the processes and construct an environment that closely resembles the corresponding natural system. Our results demonstrate that it is possible to theoretically predict both the kinetics of oxidation and the intensity of inhibition without resorting to analytical and biochemical research, which is important for cost-effective discovery and development of medical agents with antioxidant action from the medicinal plants.
Kinetic modeling of Nernst effect in magnetized hohlraums
Joglekar, A. S.; Ridgers, C. P.; Kingham, R. J.; Thomas, A. G. R.
2016-04-01
We present nanosecond time-scale Vlasov-Fokker-Planck-Maxwell modeling of magnetized plasma transport and dynamics in a hohlraum with an applied external magnetic field, under conditions similar to recent experiments. Self-consistent modeling of the kinetic electron momentum equation allows for a complete treatment of the heat flow equation and Ohm's law, including Nernst advection of magnetic fields. In addition to showing the prevalence of nonlocal behavior, we demonstrate that effects such as anomalous heat flow are induced by inverse bremsstrahlung heating. We show magnetic field amplification up to a factor of 3 from Nernst compression into the hohlraum wall. The magnetic field is also expelled towards the hohlraum axis due to Nernst advection faster than frozen-in flux would suggest. Nonlocality contributes to the heat flow towards the hohlraum axis and results in an augmented Nernst advection mechanism that is included self-consistently through kinetic modeling.
Kinetic modeling of the Townsend breakdown in argon
Energy Technology Data Exchange (ETDEWEB)
Macheret, S. O.; Shneider, M. N. [Department of Mechanical and Aerospace Engineering, Princeton University, D-414 Engineering Quadrangle, Princeton, New Jersey 08544 (United States)
2013-10-15
Kinetic modeling of the Townsend breakdown in argon was performed in the “forward-back” approximation. The kinetic model was found to adequately describe the left branch of the Paschen curve, and the important role of ionization by fast ions and atoms near the cathode, as well as the increase in secondary emission coefficient in strong electric fields described in the literature, was confirmed. The modeling also showed that the electron energy distribution function develops a beam of high-energy electrons and that the runaway effect, i.e., the monotonic increase of the mean electron energy with the distance from the cathode, occurs at the left branch of the Paschen curve.
Kinetic modelling of PECVD of boron nitride films
International Nuclear Information System (INIS)
Using PECVD for BN deposition more than hundred reaction equations must be taken into account and the reaction paths are very complex in a system with the educts B/H/X/N/Ar (X=F,Cl,Br,I). Therefore it takes advantage if modelling of the processes can be performed parallel to experimental investigations. In the paper following reactions are considered: neutral-neutral-, electron-neutral- and ion-neutral-processes in the volume as well as on the surface. Modelling was performed with the Plasma-PSR-module of the software Chemkin-Pro. It allows the introduction of different temperatures for the species in the description of plasma initiated reactions. For comparison of data resulting from our own experiments and from kinetic modelling we started with the simple system B/N/Ar at different plasma conditions. While at equilibrium conditions the influence of plasma can be neglected up to temperatures of 2500 K in kinetic modelling dissociation, ionisation and excitation play an important role. From analysis of results of kinetic modelling, the main process in BN deposition in the system B/N/Ar seems to be the dissociation of nitrogen molecules by electron impact and the reaction of atomic nitrogen with boron on the surface.
Kinetic modelling of laccase mediated delignification of Lantana camara.
Gujjala, Lohit K S; Bandyopadhyay, Tapas K; Banerjee, Rintu
2016-07-01
Enzymatic delignification is seen as a green step in biofuels production owing to its specificity towards lignin and its proper understanding requires a kinetic study to decipher intricate details of the process such as thermodynamic parameters viz., activation energy, entropy change and enthalpy change. A system of two coupled kinetic models has been constructed to model laccase mediated delignification of Lantana camara. From the simulated output, activation energy was predicted to be 45.56 and 56.06 kJ/mol, entropy change was observed to be 1.08 × 10(2) and 1.05 × 10(2)cal/mol-K and enthalpy change was determined to be 3.33 × 10(4) and 3.20 × 10(4)cal/mol, respectively from Tessier's and Michaelis Menten model. While comparing the prediction efficiency, it was noticed that Tessier's model gave better performance. Sensitivity analysis was also conducted and it was observed that the model was most sensitive towards temperature dependent kinetic constants. PMID:27082268
BIOCONVERSION OF WATER HYACINTH HYDROLYSATE INTO ETHANOL
Directory of Open Access Journals (Sweden)
Sunita Bandopadhyay Mukhopadhyay
2010-04-01
Full Text Available The fast growing aquatic weed water hyacinth, which is available almost year-round in the tropics and subtropics, was utilized as the chief source of cellulose for production of fuel ethanol via enzymatic hydrolysis and fermentation. Fungal cellulases produced on-site by utilizing acid-alkali pretreated water hyacinth as the substrate were used as the crude enzyme source for hydrolysis of identically pretreated biomass. Four different modes of enzymatic hydrolysis and fermentation were trialed in the present study for optimization of the yield of ethanol. Two common yeasts viz., Saccharomyces cerevisiae and Pachysolen tannophilus, were used for fermentation of hexose and pentose sugars in the hydrolysate. Significant enhancement of concentration (8.3 g/L and yield (0.21 g/g of ethanol was obtained through a prefermentation hydrolysis-simultaneous saccharification and fermentation (PH-SSF process, over the other three processes viz., separate hydrolysis and fermentation (SHF, simultaneous saccharification and fermentation (SSF, and single batch bioconversion (SBB by utilizing fungal culture broth with and without filtration as crude enzyme source.
Focuss algorithm application in kinetic compartment modeling for PET tracer
International Nuclear Information System (INIS)
Molecular imaging is in the process of becoming. Its application mostly depends on the molecular discovery process of imaging probes and drugs, from the mouse to the patient, from research to clinical practice. Positron emission tomography (PET) can non-invasively monitor . pharmacokinetic and functional processes of drugs in intact organisms at tracer concentrations by kinetic modeling. It has been known that for all biological systems, linear or nonlinear, if the system is injected by a tracer in a steady state, the distribution of the tracer follows the kinetics of a linear compartmental system, which has sums of exponential solutions. Based on the general compartmental description of the tracer's fate in vivo, we presented a novel kinetic modeling approach for the quantification of in vivo tracer studies with dynamic positron emission tomography (PET), which can determine a parsimonious model consisting with the measured data. This kinetic modeling technique allows for estimation of parametric images from a voxel based analysis and requires no a priori decision about the tracer's fate in vivo, instead determining the most appropriate model from the information contained within the kinetic data. Choosing a set of exponential functions, convolved with the plasma input function, as basis functions, the time activity curve of a region or a pixel can be written as a linear combination of the basis functions with corresponding coefficients. The number of non-zero coefficients returned corresponds to the model order which is related to the number of tissue compartments. The system macro parameters are simply determined using the focal underdetermined system solver (FOCUSS) algorithm. The FOCUSS algorithm is a nonparametric algorithm for finding localized energy solutions from limited data and is a recursive linear estimation procedure. FOCUSS algorithm usually converges very fast, so demands a few iterations. The effectiveness is verified by simulation and clinical
Directory of Open Access Journals (Sweden)
Nassereldeen Ahmed Kabbashi
2010-09-01
Full Text Available The bioethanol production was conducted by utilizing agriculture waste, palm oil empty fruit bunches (EFB with the aid of T. harzianum and yeast, Saccharomyces cerevisiae using solid state bioconversion method. The compatibility of various fungal strains was done as to develop the direct bioconversion process of compatible mixed culture. Analyzes such ethanol estimation, reducing sugar and glucosamine as growth indicator were conducted in order to select the best experimented run for optimization. The optimization of process conditions, by using central composite design (CCD was carried out. Optimization of process condition was done with varied level of moisture content, pH, inoculum size, concentration of co-substrate (wheat flour and mineral solutions. Statistical analysis showed that the optimum process condition for moisture content was 50% (v/w, pH of 4, inoculum size of 10% (v/v, concentration of wheat flour of 1% (v/v and mineral solutions 1%(v/v. In this study, the application levels of the methods of environmental management in regards to the maximum production were determined. The final optimization with the developed process conditions indicated that the maximum production was increased from 14.315 (v/v to 34.785(v/v.
Progress in Chemical Kinetic Modeling for Surrogate Fuels
Energy Technology Data Exchange (ETDEWEB)
Pitz, W J; Westbrook, C K; Herbinet, O; Silke, E J
2008-06-06
Gasoline, diesel, and other alternative transportation fuels contain hundreds to thousands of compounds. It is currently not possible to represent all these compounds in detailed chemical kinetic models. Instead, these fuels are represented by surrogate fuel models which contain a limited number of representative compounds. We have been extending the list of compounds for detailed chemical models that are available for use in fuel surrogate models. Detailed models for components with larger and more complicated fuel molecular structures are now available. These advancements are allowing a more accurate representation of practical and alternative fuels. We have developed detailed chemical kinetic models for fuels with higher molecular weight fuel molecules such as n-hexadecane (C16). Also, we can consider more complicated fuel molecular structures like cyclic alkanes and aromatics that are found in practical fuels. For alternative fuels, the capability to model large biodiesel fuels that have ester structures is becoming available. These newly addressed cyclic and ester structures in fuels profoundly affect the reaction rate of the fuel predicted by the model. Finally, these surrogate fuel models contain large numbers of species and reactions and must be reduced for use in multi-dimensional models for spark-ignition, HCCI and diesel engines.
Kinetic models of gene expression including non-coding RNAs
Energy Technology Data Exchange (ETDEWEB)
Zhdanov, Vladimir P., E-mail: zhdanov@catalysis.r
2011-03-15
In cells, genes are transcribed into mRNAs, and the latter are translated into proteins. Due to the feedbacks between these processes, the kinetics of gene expression may be complex even in the simplest genetic networks. The corresponding models have already been reviewed in the literature. A new avenue in this field is related to the recognition that the conventional scenario of gene expression is fully applicable only to prokaryotes whose genomes consist of tightly packed protein-coding sequences. In eukaryotic cells, in contrast, such sequences are relatively rare, and the rest of the genome includes numerous transcript units representing non-coding RNAs (ncRNAs). During the past decade, it has become clear that such RNAs play a crucial role in gene expression and accordingly influence a multitude of cellular processes both in the normal state and during diseases. The numerous biological functions of ncRNAs are based primarily on their abilities to silence genes via pairing with a target mRNA and subsequently preventing its translation or facilitating degradation of the mRNA-ncRNA complex. Many other abilities of ncRNAs have been discovered as well. Our review is focused on the available kinetic models describing the mRNA, ncRNA and protein interplay. In particular, we systematically present the simplest models without kinetic feedbacks, models containing feedbacks and predicting bistability and oscillations in simple genetic networks, and models describing the effect of ncRNAs on complex genetic networks. Mathematically, the presentation is based primarily on temporal mean-field kinetic equations. The stochastic and spatio-temporal effects are also briefly discussed.
Kinetic models of gene expression including non-coding RNAs
Zhdanov, Vladimir P.
2011-03-01
In cells, genes are transcribed into mRNAs, and the latter are translated into proteins. Due to the feedbacks between these processes, the kinetics of gene expression may be complex even in the simplest genetic networks. The corresponding models have already been reviewed in the literature. A new avenue in this field is related to the recognition that the conventional scenario of gene expression is fully applicable only to prokaryotes whose genomes consist of tightly packed protein-coding sequences. In eukaryotic cells, in contrast, such sequences are relatively rare, and the rest of the genome includes numerous transcript units representing non-coding RNAs (ncRNAs). During the past decade, it has become clear that such RNAs play a crucial role in gene expression and accordingly influence a multitude of cellular processes both in the normal state and during diseases. The numerous biological functions of ncRNAs are based primarily on their abilities to silence genes via pairing with a target mRNA and subsequently preventing its translation or facilitating degradation of the mRNA-ncRNA complex. Many other abilities of ncRNAs have been discovered as well. Our review is focused on the available kinetic models describing the mRNA, ncRNA and protein interplay. In particular, we systematically present the simplest models without kinetic feedbacks, models containing feedbacks and predicting bistability and oscillations in simple genetic networks, and models describing the effect of ncRNAs on complex genetic networks. Mathematically, the presentation is based primarily on temporal mean-field kinetic equations. The stochastic and spatio-temporal effects are also briefly discussed.
Kinetic models of gene expression including non-coding RNAs
International Nuclear Information System (INIS)
In cells, genes are transcribed into mRNAs, and the latter are translated into proteins. Due to the feedbacks between these processes, the kinetics of gene expression may be complex even in the simplest genetic networks. The corresponding models have already been reviewed in the literature. A new avenue in this field is related to the recognition that the conventional scenario of gene expression is fully applicable only to prokaryotes whose genomes consist of tightly packed protein-coding sequences. In eukaryotic cells, in contrast, such sequences are relatively rare, and the rest of the genome includes numerous transcript units representing non-coding RNAs (ncRNAs). During the past decade, it has become clear that such RNAs play a crucial role in gene expression and accordingly influence a multitude of cellular processes both in the normal state and during diseases. The numerous biological functions of ncRNAs are based primarily on their abilities to silence genes via pairing with a target mRNA and subsequently preventing its translation or facilitating degradation of the mRNA-ncRNA complex. Many other abilities of ncRNAs have been discovered as well. Our review is focused on the available kinetic models describing the mRNA, ncRNA and protein interplay. In particular, we systematically present the simplest models without kinetic feedbacks, models containing feedbacks and predicting bistability and oscillations in simple genetic networks, and models describing the effect of ncRNAs on complex genetic networks. Mathematically, the presentation is based primarily on temporal mean-field kinetic equations. The stochastic and spatio-temporal effects are also briefly discussed.
Kinetic model of metabolic network for xiamenmycin biosynthetic optimisation.
Xu, Min-juan; Chen, Yong-cong; Xu, Jun; Ao, Ping; Zhu, Xiao-mei
2016-02-01
Xiamenmycins, a series of prenylated benzopyran compounds with anti-fibrotic bioactivities, were isolated from a mangrove-derived Streptomyces xiamenensis. To fulfil the requirements of pharmaceutical investigations, a high production of xiamenmycin is needed. In this study, the authors present a kinetic metabolic model to evaluate fluxes in an engineered Streptomyces lividans with xiamenmycin-oriented genetic modification based on generic enzymatic rate equations and stability constraints. Lyapunov function was used for a viability optimisation. From their kinetic model, the flux distributions for the engineered S. lividans fed on glucose and glycerol as carbon sources were calculated. They found that if the bacterium can utilise glucose simultaneously with glycerol, xiamenmycin production can be enhanced by 40% theoretically, while maintaining the same growth rate. Glycerol may increase the flux for phosphoenolpyruvate synthesis without interfering citric acid cycle. They therefore believe this study demonstrates a possible new direction for bioengineering of S. lividans. PMID:26816395
Pre-reheating Magnetogenesis in the Kinetic Coupling Model
Fujita, Tomohiro
2016-01-01
Recent blazar observations provide growing evidence for the presence of magnetic fields in the extragalactic regions. While a natural speculation is to associate the production to inflationary physics, it has been known that magnetogenesis solely from inflation is quite challenging. We therefore study a model in which a non-inflaton field $\\chi$ coupled to the electromagnetic field through its kinetic term, $-I^2(\\chi) F^2 /4$, continues to move after inflation until the completion of reheating. This leads to a post-inflationary amplification of the electromagnetic field. We compute all the relevant contributions to the curvature perturbation, including gravitational interactions, and impose the constraints from the CMB scalar fluctuations on the strength of magnetic fields. We, for the first time, obtain a scenario in the kinetic coupling model for successful magnetogenesis, in the weak coupling regime and respecting the CMB constraints.
Kinetic modeling and exploratory numerical simulation of chloroplastic starch degradation
Directory of Open Access Journals (Sweden)
Nag Ambarish
2011-06-01
Full Text Available Abstract Background Higher plants and algae are able to fix atmospheric carbon dioxide through photosynthesis and store this fixed carbon in large quantities as starch, which can be hydrolyzed into sugars serving as feedstock for fermentation to biofuels and precursors. Rational engineering of carbon flow in plant cells requires a greater understanding of how starch breakdown fluxes respond to variations in enzyme concentrations, kinetic parameters, and metabolite concentrations. We have therefore developed and simulated a detailed kinetic ordinary differential equation model of the degradation pathways for starch synthesized in plants and green algae, which to our knowledge is the most complete such model reported to date. Results Simulation with 9 internal metabolites and 8 external metabolites, the concentrations of the latter fixed at reasonable biochemical values, leads to a single reference solution showing β-amylase activity to be the rate-limiting step in carbon flow from starch degradation. Additionally, the response coefficients for stromal glucose to the glucose transporter kcat and KM are substantial, whereas those for cytosolic glucose are not, consistent with a kinetic bottleneck due to transport. Response coefficient norms show stromal maltopentaose and cytosolic glucosylated arabinogalactan to be the most and least globally sensitive metabolites, respectively, and β-amylase kcat and KM for starch to be the kinetic parameters with the largest aggregate effect on metabolite concentrations as a whole. The latter kinetic parameters, together with those for glucose transport, have the greatest effect on stromal glucose, which is a precursor for biofuel synthetic pathways. Exploration of the steady-state solution space with respect to concentrations of 6 external metabolites and 8 dynamic metabolite concentrations show that stromal metabolism is strongly coupled to starch levels, and that transport between compartments serves to
Kinetic model of carbonate dissolution in Martian meteorite ALH84001
Kopp, Robert E.; Humayun, Munir
2003-01-01
The magnetites and sulfides located in the rims of carbonate globules in the Martian meteorite ALH84001 have been claimed as evidence of past life on Mars. Here, we consider the possibility that the rims were formed by dissolution and reprecipitation of the primary carbonate by the action of water. To estimate the rate of these solution-precipitation reactions, a kinetic model of magnesite-siderite carbonate dissolution was applied and used to examine the physicochemical conditions under whic...
Physiologically based kinetic modeling of the bioactivation of myristicin
Al-Malahmeh, Amer J.; Al-Ajlouni, Abdelmajeed; Wesseling, Sebastiaan; Soffers, Ans E. M. F.; Al-Subeihi, A.; Kiwamoto, Reiko; Vervoort, Jacques; Rietjens, Ivonne M.C.M.
2016-01-01
The present study describes physiologically based kinetic (PBK) models for the alkenylbenzene myristicin that were developed by extension of the PBK models for the structurally related alkenylbenzene safrole in rat and human. The newly developed myristicin models revealed that the formation of the proximate carcinogenic metabolite 1′-hydroxymyristicin in liver is at most 1.8 fold higher in rat than in human and limited for the ultimate carcinogenic metabolite 1′-sulfoxymyristicin to (2.8–4.0)...
A model for recovery kinetics of aluminum after large strain
DEFF Research Database (Denmark)
Yu, Tianbo; Hansen, Niels
2012-01-01
A model is suggested to analyze recovery kinetics of heavily deformed aluminum. The model is based on the hardness of isothermal annealed samples before recrystallization takes place, and it can be extrapolated to longer annealing times to factor out the recrystallization component of the hardness...... for conditions where recovery and recrystallization overlap. The model is applied to the isothermal recovery at temperatures between 140 and 220°C of commercial purity aluminum deformed to true strain 5.5. EBSD measurements have been carried out to detect the onset of discontinuous recrystallization...
Kinetic Modeling of Sunflower Grain Filling and Fatty Acid Biosynthesis.
Durruty, Ignacio; Aguirrezábal, Luis A N; Echarte, María M
2016-01-01
Grain growth and oil biosynthesis are complex processes that involve various enzymes placed in different sub-cellular compartments of the grain. In order to understand the mechanisms controlling grain weight and composition, we need mathematical models capable of simulating the dynamic behavior of the main components of the grain during the grain filling stage. In this paper, we present a non-structured mechanistic kinetic model developed for sunflower grains. The model was first calibrated for sunflower hybrid ACA855. The calibrated model was able to predict the theoretical amount of carbohydrate equivalents allocated to the grain, grain growth and the dynamics of the oil and non-oil fraction, while considering maintenance requirements and leaf senescence. Incorporating into the model the serial-parallel nature of fatty acid biosynthesis permitted a good representation of the kinetics of palmitic, stearic, oleic, and linoleic acids production. A sensitivity analysis showed that the relative influence of input parameters changed along grain development. Grain growth was mostly affected by the specific growth parameter (μ') while fatty acid composition strongly depended on their own maximum specific rate parameters. The model was successfully applied to two additional hybrids (MG2 and DK3820). The proposed model can be the first building block toward the development of a more sophisticated model, capable of predicting the effects of environmental conditions on grain weight and composition, in a comprehensive and quantitative way. PMID:27242809
Kinetic Modeling of Sunflower Grain Filling and Fatty Acid Biosynthesis
Durruty, Ignacio; Aguirrezábal, Luis A. N.; Echarte, María M.
2016-01-01
Grain growth and oil biosynthesis are complex processes that involve various enzymes placed in different sub-cellular compartments of the grain. In order to understand the mechanisms controlling grain weight and composition, we need mathematical models capable of simulating the dynamic behavior of the main components of the grain during the grain filling stage. In this paper, we present a non-structured mechanistic kinetic model developed for sunflower grains. The model was first calibrated for sunflower hybrid ACA855. The calibrated model was able to predict the theoretical amount of carbohydrate equivalents allocated to the grain, grain growth and the dynamics of the oil and non-oil fraction, while considering maintenance requirements and leaf senescence. Incorporating into the model the serial-parallel nature of fatty acid biosynthesis permitted a good representation of the kinetics of palmitic, stearic, oleic, and linoleic acids production. A sensitivity analysis showed that the relative influence of input parameters changed along grain development. Grain growth was mostly affected by the specific growth parameter (μ′) while fatty acid composition strongly depended on their own maximum specific rate parameters. The model was successfully applied to two additional hybrids (MG2 and DK3820). The proposed model can be the first building block toward the development of a more sophisticated model, capable of predicting the effects of environmental conditions on grain weight and composition, in a comprehensive and quantitative way. PMID:27242809
Kinetic model on coke oven gas with steam reforming
Institute of Scientific and Technical Information of China (English)
ZHANG Jia-yuan; ZHOU Jie-min; YAN Hong-jie
2008-01-01
The effects of factors such as the molar ratio of H2O to CH4 (n(H2O)/n(CH4)), methane conversion temperature and time on methane conversion rate were investigated to build kinetic model for reforming of coke-oven gas with steam. The results of experiments show that the optimal conditions for methane conversion are that the molar ratio of H2O to CH4 varies from 1.1 to 1.3and the conversion temperature varies from 1 223 to 1 273 K. The methane conversion rate is more than 95% when the molar ratio ofH2O to CH4 is 1.2, the conversion temperature is above 1 223 K and the conversion time is longer than 0.75 s. Kinetic model of methane conversion was proposed. All results demonstrate that the calculated values by the kinetic model accord with the experimental data well, and the error is less than 1.5%.
Multiensemble Markov models of molecular thermodynamics and kinetics.
Wu, Hao; Paul, Fabian; Wehmeyer, Christoph; Noé, Frank
2016-06-01
We introduce the general transition-based reweighting analysis method (TRAM), a statistically optimal approach to integrate both unbiased and biased molecular dynamics simulations, such as umbrella sampling or replica exchange. TRAM estimates a multiensemble Markov model (MEMM) with full thermodynamic and kinetic information at all ensembles. The approach combines the benefits of Markov state models-clustering of high-dimensional spaces and modeling of complex many-state systems-with those of the multistate Bennett acceptance ratio of exploiting biased or high-temperature ensembles to accelerate rare-event sampling. TRAM does not depend on any rate model in addition to the widely used Markov state model approximation, but uses only fundamental relations such as detailed balance and binless reweighting of configurations between ensembles. Previous methods, including the multistate Bennett acceptance ratio, discrete TRAM, and Markov state models are special cases and can be derived from the TRAM equations. TRAM is demonstrated by efficiently computing MEMMs in cases where other estimators break down, including the full thermodynamics and rare-event kinetics from high-dimensional simulation data of an all-atom protein-ligand binding model. PMID:27226302
Magnetic-sublevel atomic kinetics modeling for line polarization spectroscopy
International Nuclear Information System (INIS)
We discuss the mechanism of polarized X-ray line emission in plasmas, its connection to plasma anisotropy, and introduce an atomic kinetics model and code (POLAR) [1] based on the population kinetics of magnetic sublevels. POLAR represents a multi-level, multi-process approach to the problem of polarized spectra in plasmas, and hence it is well suited for plasma applications where cascade effects and alignment transfer can become important. Polarization degrees of X-ray spectral lines computed with POLAR were successfully benchmarked against calculations done with other formalisms, and experimental results obtained at the EBIT facility of Lawrence Livermore National Laboratory. We also investigated the polarization of He-like Si X-ray satellite lines as spectral signatures of anisotropy in the electron distribution function. A comprehensive modeling study was performed taking into account hydrodynamics and electron kinetics. We find that two satellite lines connecting singlet states develop a noticeable polarization while the triplet lines remain unpolarized. These results suggest a scenario where triplet lines could be used as a reference while the singlets could be used as polarized markers of plasma anisotropy. (author)
Kinetic modeling of ethylbenzene dehydrogenation over hydrotalcite catalysts
Atanda, Luqman
2011-07-01
Kinetics of ethylbenzene dehydrogenation to styrene was investigated over a series of quaternary mixed oxides of Mg3Fe0.25Me0.25Al0.5 (Me=Co, Mn and Ni) catalysts prepared by calcination of hydrotalcite-like compounds and compared with commercial catalyst. The study was carried out in the absence of steam using a riser simulator at 400, 450, 500 and 550°C for reaction times of 5, 10, 15 and 20s. Mg3Fe0.25Mn0.25Al0.5 afforded the highest ethylbenzene conversion of 19.7% at 550°C. Kinetic parameters for the dehydrogenation process were determined using the catalyst deactivation function based on reactant conversion model. The apparent activation energies for styrene production were found to decrease as follows: E1-Ni>E1-Co>E1-Mn. © 2011 Elsevier B.V.
Modeling interface-controlled phase transformation kinetics in thin films
Pang, E. L.; Vo, N. Q.; Philippe, T.; Voorhees, P. W.
2015-05-01
The Johnson-Mehl-Avrami-Kolmogorov (JMAK) equation is widely used to describe phase transformation kinetics. This description, however, is not valid in finite size domains, in particular, thin films. A new computational model incorporating the level-set method is employed to study phase evolution in thin film systems. For both homogeneous (bulk) and heterogeneous (surface) nucleation, nucleation density and film thickness were systematically adjusted to study finite-thickness effects on the Avrami exponent during the transformation process. Only site-saturated nucleation with isotropic interface-kinetics controlled growth is considered in this paper. We show that the observed Avrami exponent is not constant throughout the phase transformation process in thin films with a value that is not consistent with the dimensionality of the transformation. Finite-thickness effects are shown to result in reduced time-dependent Avrami exponents when bulk nucleation is present, but not necessarily when surface nucleation is present.
A self-consistent kinetic plasma model with rapid convergence
International Nuclear Information System (INIS)
Algorithms for very efficient solution of kinetic equations have previously been developed and used to obtain a self-consistent kinetic description of electrons and ions in various plasmas, including RF glow discharges. Since RF discharge calculations may take many thousands of cycles to converge, a solution which follows the time evolution throughout this process is inevitably computationally costly. The authors have implemented a scaleup procedure which obviates the need to follow the entire time evolution in this or other plasma models. by running the full calculation for a short time, the authors extract information which permits an extrapolation of the time evolution over a very long time, or a scaleup. In this paper a detailed description of the basis for the scaleup is given, as well as an example of the use of a scaleup procedure, as applied to a moderately high-pressure RF discharge in helium
Isothermal crystallization kinetic modeling of poly(etherketoneketone) (PEKK)
Choupin, T.; Paris, C.; Cinquin, J.; Fayolle, B.; Régnier, G.
2016-05-01
Isothermal melt and cold crystallization kinetics of poly(etherketoneketone) (PEKK) have been investigated by differential scanning calorimetry. A modified Avrami model has been used to describe the two-stage crystallization of PEKK. The primary crystallization stage is assumed to be a two dimensional nucleation growth with an Avrami exponent of 2 whereas the secondary stage is assumed to be a one dimensional nucleation growth with an Avrami exponent of 1. The evolution of the crystallization constant rates depending on temperature has been modeled with the Hoffman and Lauritzen growth equation. The activation energy of nucleation constants Kg for both crystallizations are presented.
Small velocity and finite temperature variations in kinetic relaxation models
Markowich, Peter
2010-01-01
A small Knuden number analysis of a kinetic equation in the diffusive scaling is performed. The collision kernel is of BGK type with a general local Gibbs state. Assuming that the flow velocity is of the order of the Knudsen number, a Hilbert expansion yields a macroscopic model with finite temperature variations, whose complexity lies in between the hydrodynamic and the energy-transport equations. Its mathematical structure is explored and macroscopic models for specific examples of the global Gibbs state are presented. © American Institute of Mathematical Sciences.
Kinetic energy for the nuclear Yang-Mills collective model
Rosensteel, George; Sparks, Nick
2015-10-01
The Bohr-Mottelson-Frankfurt model of nuclear rotations and quadrupole vibrations is a foundational model in nuclear structure physics. The model, also called the geometrical collective model or simply GCM, has two hidden mathematical structures, one Lie group theoretic and the other differential geometric. Although the group structure has been understood for some time, the geometric structure is a new unexplored feature that shares the same mathematical origin as Yang-Mills, viz., a vector bundle with a non-abelian structure group and a connection. Using the de Rham Laplacian ▵ = * d * d from differential geometry for the kinetic energy extends significantly the physical scope of the GCM model. This Laplacian contains a ``magnetic'' term due to the coupling between base manifold rotational and fiber vorticity degrees of freedom. When the connection specializes to irrotational flow, the Laplacian reduces to the Bohr-Mottelson kinetic energy operator. More generally, the connection yields a moment of inertia that is intermediate between the extremes of irrotational flow and rigid body motion.
Simultaneous removal of sulfide, nitrate and acetate: Kinetic modeling
International Nuclear Information System (INIS)
Biological removal of sulfide, nitrate and chemical oxygen demand (COD) simultaneously from industrial wastewaters to elementary sulfur (S0), N2, and CO2, or named the denitrifying sulfide (DSR) process, is a cost effective and environmentally friendly treatment process for high strength sulfide and nitrate laden organic wastewater. Kinetic model for the DSR process was established for the first time on the basis of Activated Sludge Model No. 1 (ASM1). The DSR experiments were conducted at influent sulfide concentrations of 200-800 mg/L, whose results calibrate the model parameters. The model correlates well with the DSR process dynamics. By introducing the switch function and the inhibition function, the competition between autotrophic and heterotrophic denitrifiers is quantitatively described and the degree of inhibition of sulfide on heterotrophic denitrifiers is realized. The model output indicates that the DSR reactor can work well at 0.5 1000 mg/L influent sulfide, however, the DSR system will break down.
Microbially Mediated Kinetic Sulfur Isotope Fractionation: Reactive Transport Modeling Benchmark
Wanner, C.; Druhan, J. L.; Cheng, Y.; Amos, R. T.; Steefel, C. I.; Ajo Franklin, J. B.
2014-12-01
Microbially mediated sulfate reduction is a ubiquitous process in many subsurface systems. Isotopic fractionation is characteristic of this anaerobic process, since sulfate reducing bacteria (SRB) favor the reduction of the lighter sulfate isotopologue (S32O42-) over the heavier isotopologue (S34O42-). Detection of isotopic shifts have been utilized as a proxy for the onset of sulfate reduction in subsurface systems such as oil reservoirs and aquifers undergoing uranium bioremediation. Reactive transport modeling (RTM) of kinetic sulfur isotope fractionation has been applied to field and laboratory studies. These RTM approaches employ different mathematical formulations in the representation of kinetic sulfur isotope fractionation. In order to test the various formulations, we propose a benchmark problem set for the simulation of kinetic sulfur isotope fractionation during microbially mediated sulfate reduction. The benchmark problem set is comprised of four problem levels and is based on a recent laboratory column experimental study of sulfur isotope fractionation. Pertinent processes impacting sulfur isotopic composition such as microbial sulfate reduction and dispersion are included in the problem set. To date, participating RTM codes are: CRUNCHTOPE, TOUGHREACT, MIN3P and THE GEOCHEMIST'S WORKBENCH. Preliminary results from various codes show reasonable agreement for the problem levels simulating sulfur isotope fractionation in 1D.
Kinetic model for astaxanthin aggregation in water-methanol mixtures
Giovannetti, Rita; Alibabaei, Leila; Pucciarelli, Filippo
2009-07-01
The aggregation of astaxanthin in hydrated methanol was kinetically studied in the temperature range from 10 °C to 50 °C, at different astaxanthin concentrations and solvent composition. A kinetic model for the formation and transformation of astaxanthin aggregated has been proposed. Spectrophotometric studies showed that monomeric astaxanthin decayed to H-aggregates that after-wards formed J-aggregates when water content was 50% and the temperature lower than 20 °C; at higher temperatures, very stable J-aggregates were formed directly. Monomer formed very stable H-aggregates when the water content was greater than 60%; in these conditions H-aggregates decayed into J-aggregates only when the temperature was at least 50 °C. Through these findings it was possible to establish that the aggregation reactions took place through a two steps consecutive reaction with first order kinetic constants and that the values of these depended on the solvent composition and temperature.
Experimental kinetic study and modeling of calcium oxide carbonation
International Nuclear Information System (INIS)
Anthropogenic carbon dioxide (CO2) emissions, major contributors to the greenhouse effect, are considered as the main cause of global warming. So, decrease of CO2 emitted by large industrial combustion sources or power plants, is an important scientific goal. One of the approaches is based on CO2 separation and capture from flue gas, followed by sequestration in a wide range of geological formations. In this aim, CO2 is captured by sorbents like calcium oxide (CaO) in multi-cycle process of carbonation/de-carbonation. However, it was shown that the most important limitations of such process are related to the reversibility of reaction. CaO rapidly loses activity towards CO2, so the maximum extent of carbonation decreases as long as the number of cycles increases. In order to well understand the processes and parameters influencing the capture capacity of CaO-based sorbents, it appears important to get details on the kinetic law governing the reaction, which have not been really studied up to now. To investigate this reaction, CaO carbonation kinetics was followed by means of thermogravimetric analysis (TGA) on divided materials. Special care was given to the validation of the usual kinetic assumptions such as steady state and rate-determining step assumptions. The aim was to obtain a model describing the reaction in order to explain the influence of intensive variables such as carbonation temperature and CO2 partial pressure. TGA curves obtained under isothermal and isobaric conditions showed an induction period linked to the nucleation process and a strong slowing down of the reaction rate once a given fractional conversion was reached. Both phenomena were observed to depend on carbonation temperature and CO2 partial pressure. To explain these results, the evolution of texture and microstructure of the solid during the reaction was regarded as essential. Reaction at the grain scale induces a volume increase from CaO to CaCO3 which causes a change in the porosity
Kinetic Model for 1D aggregation of yeast ``prions''
Kunes, Kay; Cox, Daniel; Singh, Rajiv
2004-03-01
Mammalian prion proteins (PrP) are of public health interest because of mad cow and chronic wasting diseases. Yeast have proteins which can undergo similar reconformation and aggregation processes to PrP; yeast forms are simpler to experimentally study and model. Recent in vitro studies of the SUP35 protein(1), showed long aggregates and pure exponential growth of the misfolded form. To explain this data, we have extended a previous model of aggregation kinetics(2). The model assumes reconformation only upon aggregation, and includes aggregate fissioning and an initial nucleation barrier. We find for sufficiently small nucleation rates or seeding by small dimer concentrations that we can achieve the requisite exponential growth and long aggregates. We will compare to a more realistic stochastic kinetics model and present prelimary attempts to describe recent experiments on SUP35 strains. *-Supported by U.S. Army Congressionally Mandated Research Fund. 1) P. Chien and J.S. Weissman, Nature 410, 223 (2001); http://online.kitp.ucsb.edu/online/bionet03/collins/. 2) J. Masel, V.A.> Jansen, M.A. Nowak, Biophys. Chem. 77, 139 (1999).
A hybrid model describing ion induced kinetic electron emission
Hanke, S.; Duvenbeck, A.; Heuser, C.; Weidtmann, B.; Wucher, A.
2015-06-01
We present a model to describe the kinetic internal and external electron emission from an ion bombarded metal target. The model is based upon a molecular dynamics treatment of the nuclear degree of freedom, the electronic system is assumed as a quasi-free electron gas characterized by its Fermi energy, electron temperature and a characteristic attenuation length. In a series of previous works we have employed this model, which includes the local kinetic excitation as well as the rapid spread of the generated excitation energy, in order to calculate internal and external electron emission yields within the framework of a Richardson-Dushman-like thermionic emission model. However, this kind of treatment turned out to fail in the realistic prediction of experimentally measured internal electron yields mainly due to the restriction of the treatment of electronic transport to a diffusive manner. Here, we propose a slightly modified approach additionally incorporating the contribution of hot electrons which are generated in the bulk material and undergo ballistic transport towards the emitting interface.
Bioconversion potential of plant enzymes for the production of pharmaceuticals
Pras, N; Woerdenbag, HJ; vanUden, W
1995-01-01
Plant enzymes are able to catalyze regio- and stereospecific reactions. Freely suspended and immobilized plant cells as well as enzyme preparations can therefore be applied for the production of pharmaceuticals by bioconversion, as such or in combination with chemical syntheses. This review paper de
Study on Lumped Kinetic Model for FDFCC II. Validation and Prediction of Model
Institute of Scientific and Technical Information of China (English)
Wu Feiyue; Weng Huixin; Luo Shixian
2008-01-01
On the basis of formulating the 9-lump kinetic model for gasoline catalytic upgrading and the 12-lump kinetic model for heavy oil FCC, this paper is aimed at development of a combined kinetic model for a typical FDFCC process after analyzing the coupled relationship and combination of these two models. The model is also verified by using commercial data, the results of which showed that the model can better predict the product yields and their quality, with the relative errors between the main products of the unit and commercial data being less than five percent. Furthermore, the combined model is used to predict and optimize the operating conditions for gasoline riser and heavy oil riser in FDFCC. So this paper can offer some guidance for the processing of FDFCC and is instructive to model research and development of such multi-reactor process and combined process.
Tracer kinetic modelling in MRI: estimating perfusion and capillary permeability
International Nuclear Information System (INIS)
The tracer-kinetic models developed in the early 1990s for dynamic contrast-enhanced MRI (DCE-MRI) have since become a standard in numerous applications. At the same time, the development of MRI hardware has led to increases in image quality and temporal resolution that reveal the limitations of the early models. This in turn has stimulated an interest in the development and application of a second generation of modelling approaches. They are designed to overcome these limitations and produce additional and more accurate information on tissue status. In particular, models of the second generation enable separate estimates of perfusion and capillary permeability rather than a single parameter Ktrans that represents a combination of the two. A variety of such models has been proposed in the literature, and development in the field has been constrained by a lack of transparency regarding terminology, notations and physiological assumptions. In this review, we provide an overview of these models in a manner that is both physically intuitive and mathematically rigourous. All are derived from common first principles, using concepts and notations from general tracer-kinetic theory. Explicit links to their historical origins are included to allow for a transfer of experience obtained in other fields (PET, SPECT, CT). A classification is presented that reveals the links between all models, and with the models of the first generation. Detailed formulae for all solutions are provided to facilitate implementation. Our aim is to encourage the application of these tools to DCE-MRI by offering researchers a clearer understanding of their assumptions and requirements. (topical review)
Morphology of a class of kinetic-growth models
International Nuclear Information System (INIS)
We study a class of local probabilistic growth processes that includes the kinetic-growth algorithm for generating percolation clusters. The shapes of the growing clusters are controlled by p, the probability of growth. For p > p/sub c/, the shapes are scale invariant with time and show interesting morphological features including both smoothly curved sections and straight facets. The facets are shown to be related to the problem of directed percolation and disappear below the directed-percolation threshold. A simple random-walk model for computing the shapes of our clusters is described
Thermal decomposition kinetics of sodium alkoxides - model independent method
International Nuclear Information System (INIS)
Sodium alkoxides namely sodium methoxide and sodium ethoxide were synthesized and characterized by various analytical techniques. Thermal decomposition of these compounds was studied under constant heating rate using thermogravimetric analyzer coupled with mass spectrometer (TGA-MS). On decomposition, these sodium alkoxides form gaseous products of saturated and unsaturated hydrocarbons and leave sodium carbonate, sodium hydroxide and free carbon as residue. Kinetic parameters namely activation energy and pre-exponential factor were deduced from the dynamic TGA data by physical model independent (iso-conversion) method. (author)
Bifurcation in a generic model of intracellular viral kinetics
International Nuclear Information System (INIS)
The key steps of intracellular virion reproduction include viral genome replication, mRNA synthesis and degradation, protein synthesis and degradation, capsid assembly and virion release from a cell. Our analysis, incorporating these steps (with no deterioration of the cell machinery), indicates that asymptotically depending on the values of the model parameters the viral kinetics either reach a steady state or are out of control due to an exponential growth of the virion population. In the latter case, the cell is expected to rapidly die or the virion growth should be limited by other steps. (letter to the editor)
Validation of multipoint kinetics model against 3D Trikin Code
International Nuclear Information System (INIS)
Validation of multipoint kinetics formulation for RELAP5 code has been carried out against 3D TRIKIN code. Core behavior of an asymmetric reactivity transient has been simulated through artificial tuning of lattice constants in 3D code. Individual node normalized reactivity has been conserved and power estimates from multipoint model have been compared with 3D simulation. It has been observed that localized peak power estimates from multipoint simulation are on higher side and therefore are conservative in nature. Improvements in multipoint formulation in regards to evolving coupling coefficients and involving more number of nodes can help in improving its accuracy to some extent. (author)
Kinetic mixing effect in the 3 -3 -1 -1 model
Dong, P. V.; Si, D. T.
2016-06-01
We show that the mixing effect of the neutral gauge bosons in the 3 -3 -1 -1 model comes from two sources. The first one is due to the 3 -3 -1 -1 gauge symmetry breaking as usual, whereas the second one results from the kinetic mixing between the gauge bosons of U (1 )X and U (1 )N groups, which are used to determine the electric charge and baryon minus lepton numbers, respectively. Such mixings modify the ρ -parameter and the known couplings of Z with fermions. The constraints that arise from flavor-changing neutral currents due to the gauge boson mixings and nonuniversal fermion generations are also given.
Bioconversion of heavy oil : influence on reservoir recovery
Energy Technology Data Exchange (ETDEWEB)
Kotlar, H.K. [Statoil Research Centre, Trondheim (Norway); Markussen, S.; Winnberg, A.A. [SINTEF Materials and Chemistry, Trondheim (Norway). Dept. of Biotechnology
2009-07-01
Most of the world reserves of fossil hydrocarbons lie within heavy to extra heavy oil reservoirs. Enhancing the recovery rate by just a small percentage would provide significant economic incentive to develop these reservoirs. Moreover, if this could be done by a bio-process, it would have significant implications for environmental issues raised against heavy oil extraction. However, one of the major challenges, is the huge mobility ratio between the water phase and the oil phase. Different process technologies are available to extract these oils. These include steam assisted gravity drainage, vapour extraction and cold heavy oil extraction with sand. However, they are all expensive, energy-intensive, and high emission technologies and are also associated with other environmental concerns. This paper focused on the use of extremophile microorganisms as in situ biocatalysts for conversion of heavy oils. The paper outlined the experimental set-ups designed to mimic reservoir conditions, with particular emphasis on the biocatalytic processes involved in reducing the viscosity of the heavy oil components. However, another major challenge is the control and the regulation of these in situ bioprocesses in the oil reservoir. The paper also discussed the design of two different prototype reservoir models, introducing radial flow, including one with a central horizontal production well and one with a central vertical production well. The paper described the collection of enrichment cultures and injection of biocatalysts into the reservoir models. Testing of 5 different types of heavy oil was also described. The study results provide strong evidence of heavy oil bioconversion activities of several microbial consortia/ inoculums. 1 ref., 6 figs.
Kinetics of solid state phase transformations: Measurement and modelling of some basic issues
Indian Academy of Sciences (India)
S Raju; E Mohandas
2010-01-01
A brief review of the issues involved in modelling of the solid state transformation kinetics is presented. The fact that apart from the standard thermodynamic parameters, certain path variables like heating or cooling rate can also exert a crucial influence on the kinetic outcome is stressed. The kinetic specialties that are intrinsic to phase changes proceeding under varying thermal history are enumerated. A simple and general modelling methodology for understanding the kinetics of non-isothermal transformations is outlined.
A two-temperature kinetic model of SF6 plasma
Girard, R.; Belhaouari, J. B.; Gonzalez, J. J.; Gleizes, A.
1999-11-01
Studying the influence of thermal departures from equilibrium in SF6 circuit-breakers, we develop a two-temperature kinetic model to calculate the composition. Such a kinetic approach has not been adopted until now for SF6 plasma because of the complexity of chemical processes. Our model takes into account the collisional mechanisms responsible for the creation and disappearance of atoms and molecules through 19 species linked by 66 chemical reactions. To solve the conservation equations, the model uses the direct rates of reactions, that mainly proceed from the literature, and reverse rates, that are computed by two-temperature micro-reversibility laws. Thus, we point out the importance of the choice of the expression of Saha law, comparing Potapov and van de Sanden formulations of this law. We then discuss the impact of thermal departures from equilibrium on plasma composition, on `mean path' of molecules before dissociation in the plasma, and on the reactions that govern the disappearance of electrons.
Warped Higgsless Models with IR-Brane Kinetic Terms
Davoudiasl, H; Lillie, Benjamin Huntington; Rizzo, T G
2004-01-01
We examine a warped Higgsless $SU(2)_L\\times SU(2)_R\\times U(1)_{B-L}$ model in 5--$d$ with IR(TeV)--brane kinetic terms. It is shown that adding a brane term for the $U(1)_{B-L}$ gauge field does not affect the scale ($\\sim 2-3$ TeV) where perturbative unitarity in $W_L^+ W_L^- \\to W_L^+ W_L^-$ is violated. This term could, however, enhance the agreement of the model with the precision electroweak data. In contrast, the inclusion of a kinetic term corresponding to the $SU(2)_D$ custodial symmetry of the theory delays the unitarity violation in $W_L^\\pm$ scattering to energy scales of $\\sim 6-7$ TeV for a significant fraction of the parameter space. This is about a factor of 4 improvement compared to the corresponding scale of unitarity violation in the Standard Model without a Higgs. We also show that null searches for extra gauge bosons at the Tevatron and for contact interactions at LEP II place non-trivial bounds on the size of the IR-brane terms.
A new kinetic model for human iodine metabolism
International Nuclear Information System (INIS)
A new kinetic model of iodine metabolism incorporating preferential organification of tyrosil (TYR) residues of thyroglobulin is developed and evaluated for euthyroid (n=5) and hyperthyroid (n=11) subjects. Iodine and peripheral T4 metabolims were measured with oral /sup 131/I-NaI and intravenous /sup 125/I-74 respectively. Data (obtained over 10 days) and kinetic model are analyzed using the SAAM27 program developed by Berman (1978). Compartment rate constants (mean rate per hour +- ISD) are tabulated in this paper. Thyroid and renal iodide clearance compare favorably with values reported in the literature. TYR rate constants were not unique; however, values obtained are within the range of rate constants determined from the invitro data reported by others. Intraluminal iodine as coupled TYR is predicted to be 21% for euthyroid and 59% for hyperthyroid subjects compared to analytical chemical methods of 30% and 51% respectively determined elsewhere. The authors plan to evaluate this model as a method of predicting the thyroid radiation dose from orally administered I/sup 131/
Kinetic and Stochastic Models of 1D yeast ``prions"
Kunes, Kay
2005-03-01
Mammalian prion proteins (PrP) are of public health interest because of mad cow and chronic wasting diseases. Yeasts have proteins, which can undergo similar reconformation and aggregation processes to PrP; yeast ``prions" are simpler to experimentally study and model. Recent in vitro studies of the SUP35 protein (1), showed long aggregates and pure exponential growth of the misfolded form. To explain this data, we have extended a previous model of aggregation kinetics along with our own stochastic approach (2). Both models assume reconformation only upon aggregation, and include aggregate fissioning and an initial nucleation barrier. We find for sufficiently small nucleation rates or seeding by small dimer concentrations that we can achieve the requisite exponential growth and long aggregates.
Chemical Kinetic Models for HCCI and Diesel Combustion
Energy Technology Data Exchange (ETDEWEB)
Pitz, W J; Westbook, C K; Mehl, M
2008-10-30
Hydrocarbon fuels for advanced combustion engines consist of complex mixtures of hundreds or even thousands of different components. These components can be grouped into a number of chemically distinct classes, consisting of n-paraffins, branched paraffins, cyclic paraffins, olefins, oxygenates, and aromatics. Biodiesel contains its own unique chemical class called methyl esters. The fractional amounts of these chemical classes are quite different in gasoline, diesel fuel, oil-sand derived fuels and bio-derived fuels, which contributes to the very different combustion characteristics of each of these types of combustion systems. The objectives of this project are: (1) Develop detailed chemical kinetic models for fuel components used in surrogate fuels for diesel and HCCI engines; (2) Develop surrogate fuel models to represent real fuels and model low temperature combustion strategies in HCCI and diesel engines that lead to low emissions and high efficiency; and (3) Characterize the role of fuel composition on low temperature combustion modes of advanced combustion engines.
Hydrodynamic limit of the kinetic Cucker-Smale flocking model
Karper, Trygve; Trivisa, Konstantina
2012-01-01
The hydrodynamic limit of a kinetic Cucker-Smale model is investigated. In addition to the free-transport of individuals and the Cucker-Smale alignment operator, the model under consideration includes a strong local alignment term. This term was recently derived as the singular limit of an alignment operator due to Motsch and Tadmor. The model is enhanced with the addition of noise and a confinement potential. The objective of this work is the rigorous investigation of the singular limit corresponding to strong noise and strong local alignment. The proof relies on the relative entropy method and entropy inequalities which yield the appropriate convergence results. The resulting limiting system is an Euler-type flocking system.
Generalized kinetic Maxwell type models of granular gases
Bobylev, A V; Gamba, I M
2009-01-01
We consider generalizations of kinetic granular gas models given by Boltzmann equations of Maxwell type. These type of models for non-linear elastic or inelastic interactions, have many applications in physics, dynamics of granular gases, economy, etc. We present the problem and develop its form in the space of characteristic functions, i.e. Fourier transforms of probability measures, from a very general point of view, including those with arbitrary polynomial non-linearities and in any dimension space. We find a whole class of generalized Maxwell models that satisfy properties that characterize the existence and asymptotic of dynamically scaled or self-similar solutions, often referred as {\\em homogeneous cooling states}. Of particular interest is a concept interpreted as an operator generalization of usual Lipschitz conditions which allows to describe the behavior of solutions to the corresponding initial value problem. In particular, we present, in the most general case, existence of self similar solutions...
The Origin of the RNA World a Kinetic Model
Wattis, J A D; Wattis, Jonathan A. D.; Coveney, Peter V.
1999-01-01
The aims of this paper are to propose, construct and analyse microscopic kinetic models for the emergence of long chains of RNA from monomeric beta-D-ribonucleotide precursors in prebiotic circumstances. Our theory starts out from similar but more general chemical assumptions to those of Eigen, namely that catalytic replication can lead to a large population of long chains. In particular, our models incorporate the possibility of (i) direct chain growth, (ii) template-assisted synthesis and (iii) catalysis by RNA replicase ribozymes, all with varying degrees of efficiency. However, in our models the reaction mechanisms are kept `open'; we do not assume the existence of closed hypercycles which sustain a population of long chains. Rather it is the feasibility of the initial emergence of a self-sustaining set of RNA chains from monomeric nucleotides which is our prime concern. We confront directly the central nonlinear features of the problem, which have often been overlooked in previous studies. Our detailed m...
Kinetic model of DNA replication in eukaryotic organisms
Herrick, J; Bensimon, A; Herrick, John; Bechhoefer, John; Bensimon, Aaron
2001-01-01
We formulate a kinetic model of DNA replication that quantitatively describes recent results on DNA replication in the in vitro system of Xenopus laevis prior to the mid-blastula transition. The model describes well a large amount of different data within a simple theoretical framework. This allows one, for the first time, to determine the parameters governing the DNA replication program in a eukaryote on a genome-wide basis. In particular, we have determined the frequency of origin activation in time and space during the cell cycle. Although we focus on a specific stage of development, this model can easily be adapted to describe replication in many other organisms, including budding yeast.
Modelling of heat transfer and crystallation kinetics in thermoplastic pultrusion
Energy Technology Data Exchange (ETDEWEB)
Carlsson, A.; Astroem, B.T. [Royal Institute of Technology, Stockholm (Sweden)
1996-12-31
While pultrusion with thermoset resins has been widely analyses, there is a scarcity of knowledge about pultrusion with thermoplastic resins. The objective of the present study is to develop a realistic heat transfer model for the entire thermoplastic pultrusion process, from room temperature prepreg, through preheater and dies, to room temperature composite. The aim is to determine dominating heat transfer mechanisms and to be able to predict residual stresses and crystallinity, which depend on the thermal history of the composite. A complete heat transfer model including crystallization kinetics is presented. Results show reasonably good agreement with experimental data and the model thus provides a tool for process simulations with a variety of processing parameters.
Upper D region chemical kinetic modeling of LORE relaxation times
Gordillo-Vázquez, F. J.; Luque, A.; Haldoupis, C.
2016-04-01
The recovery times of upper D region electron density elevations, caused by lightning-induced electromagnetic pulses (EMP), are modeled. The work was motivated from the need to understand a recently identified narrowband VLF perturbation named LOREs, an acronym for LOng Recovery Early VLF events. LOREs associate with long-living electron density perturbations in the upper D region ionosphere; they are generated by strong EMP radiated from large peak current intensities of ±CG (cloud to ground) lightning discharges, known also to be capable of producing elves. Relaxation model scenarios are considered first for a weak enhancement in electron density and then for a much stronger one caused by an intense lightning EMP acting as an impulsive ionization source. The full nonequilibrium kinetic modeling of the perturbed mesosphere in the 76 to 92 km range during LORE-occurring conditions predicts that the electron density relaxation time is controlled by electron attachment at lower altitudes, whereas above 79 km attachment is balanced totally by associative electron detachment so that electron loss at these higher altitudes is controlled mainly by electron recombination with hydrated positive clusters H+(H2O)n and secondarily by dissociative recombination with NO+ ions, a process which gradually dominates at altitudes >88 km. The calculated recovery times agree fairly well with LORE observations. In addition, a simplified (quasi-analytic) model build for the key charged species and chemical reactions is applied, which arrives at similar results with those of the full kinetic model. Finally, the modeled recovery estimates for lower altitudes, that is <79 km, are in good agreement with the observed short recovery times of typical early VLF events, which are known to be associated with sprites.
Reduced Models in Chemical Kinetics via Nonlinear Data-Mining
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Eliodoro Chiavazzo
2014-01-01
Full Text Available The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result, reactive flow solvers with detailed chemistry often become intractable even for large clusters of CPUs, especially when dealing with direct numerical simulation (DNS of turbulent combustion problems. This has motivated the development of several techniques for reducing the complexity of such kinetics models, where, eventually, only a few variables are considered in the development of the simplified model. Unfortunately, no generally applicable a priori recipe for selecting suitable parameterizations of the reduced model is available, and the choice of slow variables often relies upon intuition and experience. We present an automated approach to this task, consisting of three main steps. First, the low dimensional manifold of slow motions is (approximately sampled by brief simulations of the detailed model, starting from a rich enough ensemble of admissible initial conditions. Second, a global parametrization of the manifold is obtained through the Diffusion Map (DMAP approach, which has recently emerged as a powerful tool in data analysis/machine learning. Finally, a simplified model is constructed and solved on the fly in terms of the above reduced (slow variables. Clearly, closing this latter model requires nontrivial interpolation calculations, enabling restriction (mapping from the full ambient space to the reduced one and lifting (mapping from the reduced space to the ambient one. This is a key step in our approach, and a variety of interpolation schemes are reported and compared. The scope of the proposed procedure is presented and discussed by means of an illustrative combustion example.
Ultra-local models of modified gravity without kinetic term
Brax, Philippe; Valageas, Patrick
2016-01-01
We present a class of modified-gravity theories which we call ultra-local models. We add a scalar field, with negligible kinetic terms, to the Einstein-Hilbert action. We also introduce a conformal coupling to matter. This gives rise to a new screening mechanism which is not entirely due to the non-linearity of the scalar field potential or the coupling function but to the absence of the kinetic term. As a result this removes any fifth force between isolated objects in vacuum. The predictions of these models only depend on a single free function, as the potential and the coupling function are degenerate, with an amplitude given by a parameter $\\alpha \\lesssim 10^{-6}$, whose magnitude springs from requiring a small modification of Newton's potential astrophysically and cosmologically. This singles out a redshift $z_{\\alpha} \\sim \\alpha^{-1/3} \\gtrsim 100$ where the fifth force is the greatest. The cosmological background follows the $\\Lambda$-CDM history within a $10^{-6}$ accuracy, while cosmological perturb...
Modeling and Computer Simulation: Molecular Dynamics and Kinetic Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Wirth, B.D.; Caturla, M.J.; Diaz de la Rubia, T.
2000-10-10
Recent years have witnessed tremendous advances in the realistic multiscale simulation of complex physical phenomena, such as irradiation and aging effects of materials, made possible by the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials and the vast improvements in computational power and parallel computing. As a result, computational materials science is emerging as an important complement to theory and experiment to provide fundamental materials science insight. This article describes the atomistic modeling techniques of molecular dynamics (MD) and kinetic Monte Carlo (KMC), and an example of their application to radiation damage production and accumulation in metals. It is important to note at the outset that the primary objective of atomistic computer simulation should be obtaining physical insight into atomic-level processes. Classical molecular dynamics is a powerful method for obtaining insight about the dynamics of physical processes that occur on relatively short time scales. Current computational capability allows treatment of atomic systems containing as many as 10{sup 9} atoms for times on the order of 100 ns (10{sup -7}s). The main limitation of classical MD simulation is the relatively short times accessible. Kinetic Monte Carlo provides the ability to reach macroscopic times by modeling diffusional processes and time-scales rather than individual atomic vibrations. Coupling MD and KMC has developed into a powerful, multiscale tool for the simulation of radiation damage in metals.
Kinetic modeling and design of colloidal lock and key assembly.
Beltran-Villegas, Daniel J; Colón-Meléndez, Laura; Solomon, Michael J; Larson, Ronald G
2016-02-01
We investigate the kinetics of colloidal lock and key particle assembly by modeling transitions between free, non-specifically and specifically (dumbbells) bound pairs to enable the rapid formation of specific pairs. We expand on a model introduced in a previous publication (Colón-Meléndez et al., 2015) to account for the shape complementarity between the lock and the key particle. Specifically we develop a theory to predict free energy differences between specific and non-specific states based on the interaction potential between arbitrary surfaces and apply this to the interaction of a spherical key particle with the concave dimple surface. Our results show that a lock particle dimple slightly wider than the key particle radius results in optimal binding, but also show escape rates much smaller than those observed in experimental measurements described in the paper cited above. We assess the possible sources of error in experiments and in analysis, including spatial and temporal resolution of the confocal microscopy method used to measure kinetic coefficients, the polydispersity of the lock dimple size, and the sedimentation of the particles in a quasi-two-dimensional layer. We find that the largest sources of variation are in the limited temporal resolution of the experiments, which we account for in our theory, and in the quasi-two-dimensional nature of the experiment that leads to misidentification of non-specific pairs as specific ones. Accounting for these sources of variation results in very good quantitative agreement with experimental data. PMID:26550782
Rotational and divergent kinetic energy in the mesoscale model ALADIN
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V. Blažica
2013-03-01
Full Text Available Kinetic energy spectra from the mesoscale numerical weather prediction (NWP model ALADIN with horizontal resolution 4.4 km are split into divergent and rotational components which are then compared at horizontal scales below 300 km and various vertical levels. It is shown that about 50% of kinetic energy in the free troposphere in ALADIN is divergent energy. The percentage increases towards 70% near the surface and in the upper troposphere towards 100 hPa. The maximal percentage of divergent energy is found at stratospheric levels around 100 hPa and at scales below 100 km which are not represented by the global models. At all levels, the divergent energy spectra are characterised by shallower slopes than the rotational energy spectra, and the difference increases as horizontal scales become larger. A very similar vertical distribution of divergent energy is obtained by using the standard ALADIN approach for the computation of spectra based on the extension zone and by applying detrending approach commonly used in mesoscale NWP community.
Phantom dark energy models with negative kinetic term
International Nuclear Information System (INIS)
We examine phantom dark energy models derived from a scalar field with a negative kinetic term for which V(φ)→∞ asymptotically. All such models can be divided into three classes, corresponding to an equation of state parameter wφ with asymptotic behavior wφ→-1, wφ→w0φ→-∞. We derive the conditions on the potential V(φ) which lead to each of these three types of behavior. For models with wφ→-1, we derive the conditions on V(φ) which determine whether or not such models produce a future big rip. Observational constraints are derived on two classes of these models: power-law potentials with V(φ)=λφα (with α positive or negative) and exponential potentials of the form V(φ)=βeλφα. It is shown that these models spend more time in a state with Ωm∼Ωφ than do corresponding models with a constant value of wφ, thus providing a more satisfactory solution to the coincidence problem
Incremental parameter estimation of kinetic metabolic network models
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Jia Gengjie
2012-11-01
Full Text Available Abstract Background An efficient and reliable parameter estimation method is essential for the creation of biological models using ordinary differential equation (ODE. Most of the existing estimation methods involve finding the global minimum of data fitting residuals over the entire parameter space simultaneously. Unfortunately, the associated computational requirement often becomes prohibitively high due to the large number of parameters and the lack of complete parameter identifiability (i.e. not all parameters can be uniquely identified. Results In this work, an incremental approach was applied to the parameter estimation of ODE models from concentration time profiles. Particularly, the method was developed to address a commonly encountered circumstance in the modeling of metabolic networks, where the number of metabolic fluxes (reaction rates exceeds that of metabolites (chemical species. Here, the minimization of model residuals was performed over a subset of the parameter space that is associated with the degrees of freedom in the dynamic flux estimation from the concentration time-slopes. The efficacy of this method was demonstrated using two generalized mass action (GMA models, where the method significantly outperformed single-step estimations. In addition, an extension of the estimation method to handle missing data is also presented. Conclusions The proposed incremental estimation method is able to tackle the issue on the lack of complete parameter identifiability and to significantly reduce the computational efforts in estimating model parameters, which will facilitate kinetic modeling of genome-scale cellular metabolism in the future.
Kinetic hierarchy and propagation of chaos in biological swarm models
Carlen, Eric; Degond, Pierre; Wennberg, Bernt
2011-01-01
We consider two models of biological swarm behavior. In these models, pairs of particles interact to adjust their velocities one to each other. In the first process, called 'BDG', they join their average velocity up to some noise. In the second process, called 'CL', one of the two particles tries to join the other one's velocity. This paper establishes the master equations and BBGKY hierarchies of these two processes. It investigates the infinite particle limit of the hierarchies at large time-scale. It shows that the resulting kinetic hierarchy for the CL process does not satisfy propagation of chaos. Numerical simulations indicate that the BDG process has similar behavior to the CL process.
Combined kinetic and transport modeling of radiofrequency current drive
International Nuclear Information System (INIS)
A numerical model for predictive simulations of radiofrequency current drive in magnetically confined plasmas is developed. It includes the minimum requirements for a self consistent description of such regimes, i.e., a 3-D ,kinetic equation for the electron distribution function, 1-D heat and current transport equations, and resonant coupling between velocity space and configuration space dynamics, through suitable wave propagation equations. The model finds its full application in predictive studies of complex current profile control scenarios in tokamaks, aiming at the establishment of internal transport barriers by the simultaneous use of various radiofrequency current drive methods. The basic properties of this non-linear numerical system are investigated and illustrated by simulations applied to reversed magnetic shear regimes obtained by Lower Hybrid and Electron Cyclotron current drive for parameters typical of the Tore Supra tokamak. (authors)
Developing a computational model of human hand kinetics using AVS
Energy Technology Data Exchange (ETDEWEB)
Abramowitz, Mark S. [State Univ. of New York, Binghamton, NY (United States)
1996-05-01
As part of an ongoing effort to develop a finite element model of the human hand at the Institute for Scientific Computing Research (ISCR), this project extended existing computational tools for analyzing and visualizing hand kinetics. These tools employ a commercial, scientific visualization package called AVS. FORTRAN and C code, originally written by David Giurintano of the Gillis W. Long Hansen`s Disease Center, was ported to a different computing platform, debugged, and documented. Usability features were added and the code was made more modular and readable. When the code is used to visualize bone movement and tendon paths for the thumb, graphical output is consistent with expected results. However, numerical values for forces and moments at the thumb joints do not yet appear to be accurate enough to be included in ISCR`s finite element model. Future work includes debugging the parts of the code that calculate forces and moments and verifying the correctness of these values.
Kinetic modelling of quantum effects in laser-beam interaction
Nerush, Evgeny
2011-01-01
We present the results of kinetic modelling of quantum effects in laser-beam interaction. In the developed numerical model, electron-positron pair production by hard photons, hard photon emission and the electromagnetic fields generated by the created charged particles are taken into account. Interaction of a relativistic electron beam with a strong laser pulse is analyzed. It is shown that the quantum effects can be important even for moderately intense laser pulses when the number of emitted photons by single electron is not large. Electron-positron pair plasma production in extremely-intense laser field via development of electromagnetic cascades is also studied. The simulation results confirm the prediction of strong laser field absorption in the self-generated electron-positron plasma. It is shown that the self-generated electron-positron plasma can be an efficient source of energetic gamma-quanta.
High Temperature Chemical Kinetic Combustion Modeling of Lightly Methylated Alkanes
Energy Technology Data Exchange (ETDEWEB)
Sarathy, S M; Westbrook, C K; Pitz, W J; Mehl, M
2011-03-01
Conventional petroleum jet and diesel fuels, as well as alternative Fischer-Tropsch (FT) fuels and hydrotreated renewable jet (HRJ) fuels, contain high molecular weight lightly branched alkanes (i.e., methylalkanes) and straight chain alkanes (n-alkanes). Improving the combustion of these fuels in practical applications requires a fundamental understanding of large hydrocarbon combustion chemistry. This research project presents a detailed high temperature chemical kinetic mechanism for n-octane and three lightly branched isomers octane (i.e., 2-methylheptane, 3-methylheptane, and 2,5-dimethylhexane). The model is validated against experimental data from a variety of fundamental combustion devices. This new model is used to show how the location and number of methyl branches affects fuel reactivity including laminar flame speed and species formation.
Kinetic modelling of runaway electrons in dynamic scenarios
Stahl, A; Papp, G; Landreman, M; Fülöp, T
2016-01-01
Improved understanding of runaway-electron formation and decay processes are of prime interest for the safe operation of large tokamaks, and the dynamics of the runaway electrons during dynamical scenarios such as disruptions are of particular concern. In this paper, we present kinetic modelling of scenarios with time-dependent plasma parameters; in particular, we investigate hot-tail runaway generation during a rapid drop in plasma temperature. With the goal of studying runaway-electron generation with a self-consistent electric-field evolution, we also discuss the implementation of a conservative collision operator and demonstrate its properties. An operator for avalanche runaway-electron generation, which takes the energy dependence of the scattering cross section and the runaway distribution into account, is investigated. We show that the simpler avalanche model of Rosenbluth & Putvinskii [Nucl. Fusion 37, 1355 (1997)] can give very inaccurate results for the avalanche growth rate (either lower or hig...
RES1/384: Spreading the Use of Kinetic Modeling Techniques by JAVA Analysis Software
Rudnicki, P; Mikolajczyk, K.; Grodzki, M; Burger, C
1999-01-01
Introduction Kinetic modeling is the method of choice for assessing the behaviour of new PET (Positron Emission Tomography) tracers. For suitable tracers, kinetic models allow to derive unique functional information from the acquired PET data, for instance the absolute perfusion or the density of specific receptors in brain tissue. However, the processing steps required are sophisticated. As there has no comprehensive modeling software been available in the past, kinetic models could only be ...
Ultralocal models of modified gravity without kinetic term
Brax, Philippe; Rizzo, Luca Alberto; Valageas, Patrick
2016-08-01
We present a class of modified-gravity theories which we call ultralocal models. We add a scalar field, with negligible kinetic terms, to the Einstein-Hilbert action. We also introduce a conformal coupling to matter. This gives rise to a new screening mechanism which is not entirely due to the nonlinearity of the scalar-field potential or the coupling function but to the absence of the kinetic term. As a result this removes any fifth force between isolated objects in vacuum. It turns out that these models are similar to chameleon-type theories with a large mass when considered outside the Compton wavelength but differ on shorter scales. The predictions of these models only depend on a single free function, as the potential and the coupling function are degenerate, with an amplitude given by a parameter α ≲10-6 , whose magnitude springs from requiring a small modification of Newton's potential astrophysically and cosmologically. This singles out a redshift zα˜α-1 /3≳100 where the fifth force is the greatest. The cosmological background follows the Λ cold dark matter (Λ CDM ) history within a 10-6 accuracy, while cosmological perturbations are significantly enhanced (or damped) on small scales, k ≳2 h Mpc-1 at z =0 . The spherical collapse and the halo mass function are modified in the same manner. We find that the modifications of gravity are greater for galactic or subgalactic structures. We also present a thermodynamic analysis of the nonlinear and inhomogeneous fifth-force regime where we find that the Universe is not made more inhomogeneous before zα when the fifth force dominates, and does not lead to the existence of clumped matter on extra small scales inside halos for large masses while this possibility exists for masses M ≲1 011M⊙ where the phenomenology of ultralocal models would be most different from Λ CDM .
Integration Strategies for Efficient Multizone Chemical Kinetics Models
Energy Technology Data Exchange (ETDEWEB)
McNenly, M J; Havstad, M A; Aceves, S M; Pitz, W J
2009-10-15
Three integration strategies are developed and tested for the stiff, ordinary differential equation (ODE) integrators used to solve the fully coupled multizone chemical kinetics model. Two of the strategies tested are found to provide more than an order of magnitude of improvement over the original, basic level of usage for the stiff ODE solver. One of the faster strategies uses a decoupled, or segregated, multizone model to generate an approximate Jacobian. This approach yields a 35-fold reduction in the computational cost for a 20 zone model. Using the same approximate Jacobian as a preconditioner for an iterative Krylov-type linear system solver, the second improved strategy achieves a 75-fold reduction in the computational cost for a 20 zone model. The faster strategies achieve their cost savings with no significant loss of accuracy. The pressure, temperature and major species mass fractions agree with the solution from the original integration approach to within six significant digits; and the radical mass fractions agree with the original solution to within four significant digits. The faster strategies effectively change the cost scaling of the multizone model from cubic to quadratic, with respect to the number of zones. As a consequence of the improved scaling, the 40 zone model offers more than a 250-fold cost savings over the basic calculation.
Pyrolysis Kinetic Modelling of Wheat Straw from the Pannonian Region
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Ivan Pešenjanski
2016-01-01
Full Text Available The pyrolysis/devolatilization is a basic step of thermochemical processes and requires fundamental characterization. In this paper, the kinetic model of pyrolysis is specified as a one-step global reaction. This type of reaction is used to describe the thermal degradation of wheat straw samples by measuring rates of mass loss of solid matter at a linear increase in temperature. The mentioned experiments were carried out using a derivatograph in an open-air environment. The influence of different factors was investigated, such as particle size, humidity levels, and the heating rate in the kinetics of devolatilization. As the measured values of mass loss and temperature functions transform in Arrhenius coordinates, the results are shown in the form of saddle curves. Such characteristics cannot be approximated with one equation in the form of Arrhenius law. For use in numerical applications, transformed functions can be approximated by linear regression for three separate intervals. Analysis of measurement resulting in granulation and moisture content variations shows that these factors have no significant influence. Tests of heating rate variations confirm the significance of this impact, especially in warmer regions. The influence of this factor should be more precisely investigated as a general variable, which should be the topic of further experiments.
Constraining kinetic rates of mineral reactions using reactive transport models
Bolton, E. W.; Wang, Z.; Ague, J.; Bercovici, D.; Cai, Z.; Karato, S.; Oristaglio, M. L.; Qiu, L.
2012-12-01
We use a reactive transport model to better understand results of experiments to obtain kinetic rates of mineral reactions in closed systems. Closed system experiments pose special challenges in that secondary minerals may form that modify the fluid composition evolution and may grow on the dissolving minerals thus armoring the surface. Even so, such closed system experiments provide critical data for what minerals would actually form in field applications and how coupled dissolution and precipitation mineral reactions are strongly linked. Comparing to experimental observations can test the reactive transport model, and the experimental observations can be better understood by comparing the results to the modeling. We apply a 0D end member of the model to understand the dissolution of single crystals of forsterite in a variety of settings (low pH, high pH, or NaHCO3 initial fluids, at 100 C and 1 bar, or 200 C and 150 bar). Depending on the initial conditions, we observe the precipitation of talc, brucite, amorphous silica, chrysotile, or magnesite, in various combinations. We compare simulation results to fluid compositions and the presence of secondary minerals experimentally sampled at various times. Insight from the simulations helped create an inverse model to extract the rates of forsterite dissolution and to create a simple forward model useful for exploring the influence of system size, secondary mineral surface areas, etc. Our reactive transport model allows secondary minerals to armor the forsterite surface, which can strongly decrease the dissolution rate as the system evolves. Tuning our model with experimentally derived rates and assuring relevant processes are included so as to reproduce experimental observations is necessary before upscaling to heterogeneous field conditions. The reactive transport model will be used for field-scale sequestration simulations and coupled with a geomechanical model that includes the influence of deformation.
[Kinetics model for batch culture of white rot fungus].
Xiong, Xiao-ping; Wen, Xiang-hua; Xu, Kang-ning; Bian, Bing-hui
2008-02-01
In order to understand ligninolytic enzymes production process during culture of white rot fungus, accordingly to direct the design of fermentation process, a kinetics model was built for the batch culture of Phanerochaete chrysosporium. The parameters in the model were calibrated based on the experimental data from free and immobilized culture separately. The difference between each variable's values calculated based on kinetics model and experimental data is within 15%. Comparing parameters for the free and the immobilized culture, it is found that maximum biomass concentrations are both 1.78 g/L; growth rate ratio of immobilized culture (0.6683 d(-1)) is larger than that of free culture (0.5144 d(-1)); very little glucose is consumed for biomass growth in free culture while in immobilized culture much glucose is used and ammonium nitrogen is consumed at a greater rate. Ligninolytic enzymes production process is non-growth related; fungal pellets can produce MnP (231 U/L) in free culture with a production rate of 115.8 U x (g x d)(-1) before peak and 26.1 U x (g x d)(-1) after peak, thus fed-batch is a possible mode to improve MnP production and fermentation efficiency. MnP (410 U/L) and LiP (721 U/L) can be produced in immobilized culture, but MnP and LiP production rate decrease from 80.1 U x (g x d)(-1) and 248.9 U x (g x d)(-1) to 6.04 U x (g x d)(-1) and 0 U x (g x d)(-1), respectively, indicating a proper feed moment is before the enzymes peak during fed-batch culture. PMID:18613526
Phase transition in kinetic exchange opinion models with independence
International Nuclear Information System (INIS)
In this work we study the critical behavior of a three-state (+1, −1, 0) opinion model with independence. Each agent has a probability q to act as independent, i.e., he/she can choose his/her opinion independently of the opinions of the other agents. On the other hand, with the complementary probability 1−q the agent interacts with a randomly chosen individual through a kinetic exchange. Our analytical and numerical results show that the independence mechanism acts as a noise that induces an order–disorder transition at critical points qc that depend on the individuals' flexibility. For a special value of this flexibility the system undergoes a transition to an absorbing state with all opinions 0.
Formulation and kinetic modeling of curcumin loaded intranasal mucoadhesive microemulsion
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B Mikesh Patel
2012-01-01
Full Text Available It is a challenge to develop the optimum dosage form of poorly water-soluble drugs and to target them due to limited bioavailability, intra and inter subject variability. In this investigation, mucoadhesive microemulsion of curcumin was developed by water titration method taking biocompatible components for intranasal delivery and was characterized. Nasal ciliotoxicity studies were carried out using excised sheep nasal mucosa. in vitro release studies of formulations and PDS were performed. Labrafil M 1944 CS based microemulsion was transparent, stable and nasal non-ciliotoxic having particle size 12.32±0.81nm (PdI=0.223 and from kinetic modeling, the release was found to be Fickian diffusion for mucoadhesive microemulsion.
Incorporation of chemical kinetic models into process control
International Nuclear Information System (INIS)
An important consideration in chemical process control is to determine the precise rationing of reactant streams, particularly when a large time delay exists between the mixing of the reactants and the measurement of the product. In this paper, a method is described for incorporating chemical kinetic models into the control strategy in order to achieve optimum operating conditions. The system is first characterized by determining a reaction rate surface as a function of all input reactant concentrations over a feasible range. A nonlinear constrained optimization program is then used to determine the combination of reactants which produces the specified yield at minimum cost. This operating condition is then used to establish the nominal concentrations of the reactants. The actual operation is determined through a feedback control system employing a Smith predictor. The method is demonstrated on a laboratory bench scale enzyme reactor
Kinetic modeling of an IBr solar pumped laser
Harries, W. L.; Meador, W. E.
1983-01-01
The possibility of using an IBr laser as a solar-energy converter is examined theoretically, and reasons for its choice are given. Broadband absorption results in dissociation with the formation of excited metastable Br atoms, some of which then lase to the ground state Br. The ground state is depopulated by three-body recombination and, more importantly, by exchange reactions which more than compensate for the high quenching in heteronuclear halogen systems. Kinetic modeling indicates lasing is possible in the pulsed mode and possibly in the steady state with a cooled gas flow system. Temperature effects are discussed. The efficiency of the laser approaches 1.2 percent at optical thicknesses large enough for complete absorption of the photons.
Modelling the drying kinetics of maize in a microwave environment
International Nuclear Information System (INIS)
Microwave drying of grains is fundamentally different from either convection or conduction drying. Drying of cereal grains appears to proceed mainly in the period when the drying rate is decreasing (in the falling rate period), a characteristic of internally controlled diffusion. However, the analytical solution to Fick's second law of diffusion for a homogeneous, isotropic sphere with constant initial and boundary conditions does not adequately describe the drying behaviour. In an attempt to overcome this problem, the moisture ratio was written in terms of the surface moisture content rather than the equilibrium value. The associated surface drying coefficient, as determined by an iterative technique, was found to be expressible as a linear function of the initial free moisture content of the grain. The resulting empirical model better described the observed drying kinetics. This approach also resulted in good fits to independent data from experiments on convective drying of rough rice, microwave drying of wheat and combined microwave-fluidized bed drying of wheat
An Experimental and Kinetic Modeling Study of Methyl Decanoate Combustion
Energy Technology Data Exchange (ETDEWEB)
Sarathy, S M; Thomson, M J; Pitz, W J; Lu, T
2010-02-19
Biodiesel is typically a mixture of long chain fatty acid methyl esters for use in compression ignition engines. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This research study presents new combustion data for methyl decanoate in an opposed-flow diffusion flame. An improved detailed chemical kinetic model for methyl decanoate combustion is developed, which serves as the basis for deriving a skeletal mechanism via the direct relation graph method. The novel skeletal mechanism consists of 648 species and 2998 reactions. This mechanism well predicts the methyl decanoate opposed-flow diffusion flame data. The results from the flame simulations indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular weight oxygenated compounds such as carbon monoxide, formaldehyde, and ketene.
Thermal stability of n-dodecane : experiments and kinetic modelling
Herbinet, Olivier; Battin-Leclerc, Frédérique; Fournet, René
2007-01-01
The thermal decomposition of n-dodecane, a component of some jet fuels, has been studied in a jet-stirred reactor at temperatures from 793 to 1093 K, for residence times between 1 and 5 s and at atmospheric pressure. Thermal decomposition of hydrocarbon fuel prior the entrance in the combustion chamber is an envisaged way to cool the wall of hypersonic vehicles. The products of the reaction are mainly hydrogen, methane, ethane, 1,3-butadiene and 1-alkenes from ethylene to 1-undecene. For higher temperatures and residence times acetylene, allene, propyne, cyclopentene, 1,3-cyclopentadiene and aromatic compounds from benzene to pyrene through naphthalene have also been observed. A previous detailed kinetic model of the thermal decomposition of n-dodecane generated using EXGAS software has been improved and completed by a sub-mechanism explaining the formation and the consumption of aromatic compounds.
Testing a dissipative kinetic k-essence model
Energy Technology Data Exchange (ETDEWEB)
Cardenas, Victor H.; Villanueva, J.R. [Universidad de Valparaiso, Instituto de Fisica y Astronomia, Valparaiso (Chile); Centro de Astrofisica de Valparaiso, Valparaiso (Chile); Cruz, Norman [Universidad de Santiago de Chile, Departamento de Fisica, Santiago (Chile)
2015-04-01
In thiswork,we present a study of a purely kinetic k-essence model, characterized basically by a parameter α in presence of a bulk dissipative term, whose relationship between viscous pressure Π and energy density ρ of the background follows a polytropic type law, Π ∝ ρ{sup λ+1/2}, where λ, in principle, is a parameter without restrictions. Analytical solutions for the energy density of the k-essence field are found in two specific cases: λ = 1/2 and λ = (1 - α)/2α, and then we show that these solutions possess the same functional form as the non-viscous counterpart. Finally, both approaches are contrasted with observational data from type Ia supernova, and the most recent Hubble parameter measurements, and therefore, the best values for the parameters of the theory are found. (orig.)
Detailed kinetic modeling study of n-pentanol oxidation
Heufer, Karl Alexander
2012-10-18
To help overcome the world\\'s dependence upon fossil fuels, suitable biofuels are promising alternatives that can be used in the transportation sector. Recent research on internal combustion engines shows that short alcoholic fuels (e.g., ethanol or n-butanol) have reduced pollutant emissions and increased knock resistance compared to fossil fuels. Although higher molecular weight alcohols (e.g., n-pentanol and n-hexanol) exhibit higher reactivity that lowers their knock resistance, they are suitable for diesel engines or advanced engine concepts, such as homogeneous charge compression ignition (HCCI), where higher reactivity at lower temperatures is necessary for engine operation. The present study presents a detailed kinetic model for n-pentanol based on modeling rules previously presented for n-butanol. This approach was initially validated using quantum chemistry calculations to verify the most stable n-pentanol conformation and to obtain C-H and C-C bond dissociation energies. The proposed model has been validated against ignition delay time data, speciation data from a jet-stirred reactor, and laminar flame velocity measurements. Overall, the model shows good agreement with the experiments and permits a detailed discussion of the differences between alcohols and alkanes. © 2012 American Chemical Society.
Bacterial biodegradation and bioconversion of industrial lignocellulosic streams.
Mathews, Stephanie L; Pawlak, Joel; Grunden, Amy M
2015-04-01
Lignocellulose is a term for plant materials that are composed of matrices of cellulose, hemicellulose, and lignin. Lignocellulose is a renewable feedstock for many industries. Lignocellulosic materials are used for the production of paper, fuels, and chemicals. Typically, industry focuses on transforming the polysaccharides present in lignocellulose into products resulting in the incomplete use of this resource. The materials that are not completely used make up the underutilized streams of materials that contain cellulose, hemicellulose, and lignin. These underutilized streams have potential for conversion into valuable products. Treatment of these lignocellulosic streams with bacteria, which specifically degrade lignocellulose through the action of enzymes, offers a low-energy and low-cost method for biodegradation and bioconversion. This review describes lignocellulosic streams and summarizes different aspects of biological treatments including the bacteria isolated from lignocellulose-containing environments and enzymes which may be used for bioconversion. The chemicals produced during bioconversion can be used for a variety of products including adhesives, plastics, resins, food additives, and petrochemical replacements. PMID:25722022
International Nuclear Information System (INIS)
A lumped kinetic model of methyl butanoate pyrolysis and oxidation is presented and discussed in this work. The hierarchical approach first required the development and validation of sub-mechanisms of small esters such as methyl formate, methyl acrylate and methyl crotonate. A broad-ranging validation of the whole kinetic scheme of methyl butanoate oxidation was then carried out through comparisons with experimental data obtained in shock tube devices, plug flow and jet stirred reactors, rapid compression machines and premixed laminar flames. A detailed analysis of laminar flame speeds complements and extends this kinetic study. The lumped model predicts a wide range of experiments well, thus constituting a flexible and reliable kinetic scheme despite the reduced number of species involved. Moreover, this lumped approach and the proposed model lay the foundation for an extension to biodiesel fuel modeling.
Kinetic Model of Hypophosphite Oxidation on a Nickel Electrode in D2O Solution
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
Kinetic model of hypophosphite oxidation on a nickel electrode was studied in D2Osolution in order to reach a better understanding of the oxidation mechanism. In the model the electrooxidation of hypophosphite undergo a H abstraction of hypophosphite from the P-H bond to form the phosphorus-centered radical PHO2-, which subsequently is electrochemically reacted with water to form the final product, phosphite. The kinetic equations were derived, and the kinetic parameters were obtained from a comparison of experimental results and the kinetic equations. The process of hypophosphite electrooxidation could be well simulated by this model
Modeling turbulence structure. Chemical kinetics interaction in turbulent reactive flows
Energy Technology Data Exchange (ETDEWEB)
Magnussen, B.F. [The Norwegian Univ. of Science and Technology, Trondheim (Norway)
1997-12-31
The challenge of the mathematical modelling is to transfer basic physical knowledge into a mathematical formulation such that this knowledge can be utilized in computational simulation of practical problems. The combustion phenomena can be subdivided into a large set of interconnected phenomena like flow, turbulence, thermodynamics, chemical kinetics, radiation, extinction, ignition etc. Combustion in one application differs from combustion in another area by the relative importance of the various phenomena. The difference in fuel, geometry and operational conditions often causes the differences. The computer offers the opportunity to treat the individual phenomena and their interactions by models with wide operational domains. The relative magnitude of the various phenomena therefore becomes the consequence of operational conditions and geometry and need not to be specified on the basis of experience for the given problem. In mathematical modelling of turbulent combustion, one of the big challenges is how to treat the interaction between the chemical reactions and the fluid flow i.e. the turbulence. Different scientists adhere to different concepts like the laminar flamelet approach, the pdf approach of the Eddy Dissipation Concept. Each of these approaches offers different opportunities and problems. All these models are based on a sound physical basis, however none of these have general validity in taking into consideration all detail of the physical chemical interaction. The merits of the models can only be judged by their ability to reproduce physical reality and consequences of operational and geometric conditions in a combustion system. The presentation demonstrates and discusses the development of a coherent combustion technology for energy conversion and safety based on the Eddy Dissipation Concept by Magnussen. (author) 30 refs.
Heterogeneous kinetic modeling of the catalytic conversion of cycloparaffins
Al-Sabawi, Mustafa N.
catalytic conversions respectively, are reported. Using these data, heterogeneous kinetic models accounting for intracrystallite molecular transport, adsorption and thermal and catalytic cracking of both cycloparaffin reactants are established. Results show that undesirable hydrogen transfer reactions are more pronounced and selectively favoured against other reactions at lower reaction temperatures, while the desirable ring-opening and cracking reactions predominate at the higher reaction temperatures. Moreover, results of the present work show that while crystallite size may have an effect on the overall conversion in some situations, there is a definite effect on the selectivity of products obtained during the cracking of MCH and decalin and the cracking of MCH in a mixture with co-reactants such as 1,3,5-triisopropylbenzene. Keywords. cycloparaffins, naphthenes, fluid catalytic cracking, kinetic modeling, Y-zeolites, diffusion, adsorption, ring-opening, hydrogen transfer, catalyst selectivity.
Micellization kinetics in block copolymer solutions : Scaling model
Dormidontova, EE
1999-01-01
The kinetics of micelle evolution of diblock copolymers from unimers toward the equilibrium state is studied analytically on the basis of consideration of the kinetic equations. The association/dissociation rate constants for unimer insertion/expulsion and micelle fusion/fission are calculated by ap
Kinetic Modeling of Combustion Characteristics of Real Biodiesel Fuels
Energy Technology Data Exchange (ETDEWEB)
Naik, C V; Westbrook, C K
2009-04-08
Biodiesel fuels are of much interest today either for replacing or blending with conventional fuels for automotive applications. Predicting engine effects of using biodiesel fuel requires accurate understanding of the combustion characteristics of the fuel, which can be acquired through analysis using reliable detailed reaction mechanisms. Unlike gasoline or diesel that consists of hundreds of chemical compounds, biodiesel fuels contain only a limited number of compounds. Over 90% of the biodiesel fraction is composed of 5 unique long-chain C{sub 18} and C{sub 16} saturated and unsaturated methyl esters. This makes modeling of real biodiesel fuel possible without the need for a fuel surrogate. To this end, a detailed chemical kinetic mechanism has been developed for determining the combustion characteristics of a pure biodiesel (B100) fuel, applicable from low- to high-temperature oxidation regimes. This model has been built based on reaction rate rules established in previous studies at Lawrence Livermore National Laboratory. Computed results are compared with the few fundamental experimental data that exist for biodiesel fuel and its components. In addition, computed results have been compared with experimental data for other long-chain hydrocarbons that are similar in structure to the biodiesel components.
Numerical modeling of radiation physics in kinetic plasmas [II
Paraschiv, Ioana; Sentoku, Yasuhiko; Mancini, Roberto
2014-10-01
X-ray radiation is an important feature of ultra-intense laser interactions with high Z materials. In order to take into account the radiation effects in the high energy density plasmas created by such interactions, we have modified the collisional particle-in-cell code PICLS to self-consistently model the x-ray radiation transport (RT). Solving the equation of radiation transport requires the creation of a non-LTE database of emissivities and opacities as functions of photon frequency for given densities, bulk electron temperatures, hot electron temperatures, and hot electron fractions. The database was generated using results computed by a non-equilibrium, collisional-radiative atomic kinetics code. Using the two-dimensional RT-PICLS code we have studied the X-ray transport in an ultrafast heated target and the dependence of the emitted K- α radiation on the fast electron dynamics in the solid target. The details of these results obtained from the implementation of the radiation transport model into the PICLS calculations will be reported in this presentation. Work supported by the DOE Office of Science Grant No. DE-SC0008827 and by the NNSA/DOE Grants No. DE-FC52-06NA27616 and DE-NA0002075.
Franz, Silvio; Gradenigo, Giacomo; Spigler, Stefano
2015-01-01
We study how the thermodynamic properties of the Triangular Plaquette Model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in Kinetically Constrained Models. As soon as we generalize the model to include additional interactions, a thermodynamic phase transition appears in the system. The additional interactions we consider are either short ranged, forming a regular lattice in the plane, or l...
Drozdov, I
2014-01-01
The desorption kinetics was modelled with the both interface- and surface reactions as rate-controlling steps. It has been shown analytically, that in the model of 'shrinking core' desorption, the finite hydride-decomposition-rate causes a modified slope of kinetics. The dependence of desorption time on the powder particle size has the same power of order as for the surface controlled desorption.
Disposition of smoked cannabis with high [Delta]9-tetrahydrocannabinol content: A kinetic model.
Hunault, C.C.; van Eijkeren, J.C.; Mensinga, T.T.; de Vries, I.; Leenders, M.E.C.; Meulenbelt, J.
2010-01-01
Introduction No model exists to describe the disposition and kinetics of inhaled cannabis containing a high THC dose. We aimed to develop a kinetic model providing estimates of the THC serum concentrations after smoking cannabis cigarettes containing high THC doses (up to 69 mg THC).Methods Twenty-f
A kinetic model for runaway electrons in the ionosphere
Directory of Open Access Journals (Sweden)
G. Garcia
2006-09-01
Full Text Available Electrodynamic models and measurements with satellites and incoherent scatter radars predict large field aligned current densities on one side of the auroral arcs. Different authors and different kinds of studies (experimental or modeling agree that the current density can reach up to hundreds of µA/m^{2}. This large current density could be the cause of many phenomena such as tall red rays or triggering of unstable ion acoustic waves. In the present paper, we consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a static electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. We present the essential elements of this collision operator: the Langevin equation for electrons/ions and electrons/electrons collisions and the Monte-Carlo and null collision methods for electrons/neutrals collisions. A computational example is given illustrating the approach to equilibrium and the impact of the different terms (electrons/electrons and electrons/ions collisions on the one hand and electrons/neutrals collisions on the other hand. Then, a parallel electric field is applied in a new sample run. In this run, the electrons move in the z direction parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density, up to 20% of the total current density.
Dsc cure kinetics of an unsaturated polyester resin using empirical kinetic model
International Nuclear Information System (INIS)
In this paper, the kinetics of curing of unsaturated polyester resin initiated with benzoyl peroxide was studied. In case of unsaturated polyester (UP) resin, isothermal test alone could not predict correctly the curing time of UP resin. Therefore, isothermal kinetic analysis through isoconventional adjustment was used to correctly predict the curing time and temperature of UP resin. Isothermal kinetic analysis through isoconversional adjustment indicated that 97% of UP resin cures in 33 min at 120 degree C. Curing of UP resin through microwaves was also studied and found that 67% of UP resin cures in 1 min at 120 degree C. The crosslinking reaction of UP resin is so fast at 120 degree C that it becomes impossible to predict correctly the curing time of UP resin using isothermal test and the burial of C=C bonds in microgels makes it impossible to be fully cured by microwaves at 120 degree C. The rheological behaviour of unsaturated polyester resin was also studied to observe the change in viscosity with respect to time and temperature. (author)
MIDAS/PK code development using point kinetics model
International Nuclear Information System (INIS)
In this study, a MIDAS/PK code has been developed for analyzing the ATWS (Anticipated Transients Without Scram) which can be one of severe accident initiating events. The MIDAS is an integrated computer code based on the MELCOR code to develop a severe accident risk reduction strategy by Korea Atomic Energy Research Institute. In the mean time, the Chexal-Layman correlation in the current MELCOR, which was developed under a BWR condition, is appeared to be inappropriate for a PWR. So as to provide ATWS analysis capability to the MIDAS code, a point kinetics module, PKINETIC, has first been developed as a stand-alone code whose reference model was selected from the current accident analysis codes. In the next step, the MIDAS/PK code has been developed via coupling PKINETIC with the MIDAS code by inter-connecting several thermal hydraulic parameters between the two codes. Since the major concern in the ATWS analysis is the primary peak pressure during the early few minutes into the accident, the peak pressure from the PKINETIC module and the MIDAS/PK are compared with the RETRAN calculations showing a good agreement between them. The MIDAS/PK code is considered to be valuable for analyzing the plant response during ATWS deterministically, especially for the early domestic Westinghouse plants which rely on the operator procedure instead of an AMSAC (ATWS Mitigating System Actuation Circuitry) against ATWS. This capability of ATWS analysis is also important from the view point of accident management and mitigation
MIDAS/PK code development using point kinetics model
Energy Technology Data Exchange (ETDEWEB)
Song, Y. M.; Park, S. H. [KAERI, Taejon (Korea, Republic of)
1999-05-01
In this study, a MIDAS/PK code has been developed for analyzing the ATWS (Anticipated Transients Without Scram) which can be one of severe accident initiating events. The MIDAS is an integrated computer code based on the MELCOR code to develop a severe accident risk reduction strategy by Korea Atomic Energy Research Institute. In the mean time, the Chexal-Layman correlation in the current MELCOR, which was developed under a BWR condition, is appeared to be inappropriate for a PWR. So as to provide ATWS analysis capability to the MIDAS code, a point kinetics module, PKINETIC, has first been developed as a stand-alone code whose reference model was selected from the current accident analysis codes. In the next step, the MIDAS/PK code has been developed via coupling PKINETIC with the MIDAS code by inter-connecting several thermal hydraulic parameters between the two codes. Since the major concern in the ATWS analysis is the primary peak pressure during the early few minutes into the accident, the peak pressure from the PKINETIC module and the MIDAS/PK are compared with the RETRAN calculations showing a good agreement between them. The MIDAS/PK code is considered to be valuable for analyzing the plant response during ATWS deterministically, especially for the early domestic Westinghouse plants which rely on the operator procedure instead of an AMSAC (ATWS Mitigating System Actuation Circuitry) against ATWS. This capability of ATWS analysis is also important from the view point of accident management and mitigation.
Wetting kinetics of oil mixtures on fluorinated model cellulose surfaces.
Aulin, Christian; Shchukarev, Andrei; Lindqvist, Josefina; Malmström, Eva; Wågberg, Lars; Lindström, Tom
2008-01-15
The wetting of two different model cellulose surfaces has been studied; a regenerated cellulose (RG) surface prepared by spin-coating, and a novel multilayer film of poly(ethyleneimine) and a carboxymethylated microfibrillated cellulose (MFC). The cellulose films were characterized in detail using atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). AFM indicates smooth and continuous films on a nanometer scale and the RMS roughness of the RG cellulose and MFC surfaces was determined to be 3 and 6 nm, respectively. The cellulose films were modified by coating with various amounts of an anionic fluorosurfactant, perfluorooctadecanoic acid, or covalently modified with pentadecafluorooctanyl chloride. The fluorinated cellulose films were used to follow the spreading mechanisms of three different oil mixtures. The viscosity and surface tension of the oils were found to be essential parameters governing the spreading kinetics on these surfaces. XPS and dispersive surface energy measurements were made on the cellulose films coated with perfluorooctadecanoic acid. A strong correlation was found between the surface concentration of fluorine, the dispersive surface energy and the contact angle of castor oil on the surface. A dispersive surface energy less than 18 mN/m was required in order for the cellulose surface to be non-wetting (theta e>90 degrees ) by castor oil. PMID:17964593
Modeling of electron and ion kinetics in cylindrical proportional counters
International Nuclear Information System (INIS)
Numerical simulations were performed to study the operating mode of cylindrical proportional counters submitted to irradiation. Such counters are used in astrophysics, high energy physics and microdosimetry. The choice of the filling gas was restricted to argon, methane and their mixtures, in order to allow us to compare our numerical values to experimental results from the literature. The charged particle kinetics in the gaseous volume of the counter were studied by two numerical methods: The electron transport parameters were determined by microscopic calculations. These calculations also showed that electrons and the applied electric field were not in equilibrium in such geometries. The values obtained for the ionization coefficient were used to estimate the effects of the non-equilibrium phenomena on the theoretical value of the counter gas gain. A macroscopic modelling of the electron and ion transport was used to study the electron avalanche induced by a particle crossing the counter. In particular, the consequences of the appearance of the space charge effect on the gas gain value and on the current pulses were studied as a function of the operating conditions of the counter
Kinetic modelling of runaway electron avalanches in tokamak plasmas
Nilsson, E.; Decker, J.; Peysson, Y.; Granetz, R. S.; Saint-Laurent, F.; Vlainic, M.
2015-09-01
Runaway electrons can be generated in tokamak plasmas if the accelerating force from the toroidal electric field exceeds the collisional drag force owing to Coulomb collisions with the background plasma. In ITER, disruptions are expected to generate runaway electrons mainly through knock-on collisions (Hender et al 2007 Nucl. Fusion 47 S128-202), where enough momentum can be transferred from existing runaways to slow electrons to transport the latter beyond a critical momentum, setting off an avalanche of runaway electrons. Since knock-on runaways are usually scattered off with a significant perpendicular component of the momentum with respect to the local magnetic field direction, these particles are highly magnetized. Consequently, the momentum dynamics require a full 3D kinetic description, since these electrons are highly sensitive to the magnetic non-uniformity of a toroidal configuration. For this purpose, a bounce-averaged knock-on source term is derived. The generation of runaway electrons from the combined effect of Dreicer mechanism and knock-on collision process is studied with the code LUKE, a solver of the 3D linearized bounce-averaged relativistic electron Fokker-Planck equation (Decker and Peysson 2004 DKE: a fast numerical solver for the 3D drift kinetic equation Report EUR-CEA-FC-1736, Euratom-CEA), through the calculation of the response of the electron distribution function to a constant parallel electric field. The model, which has been successfully benchmarked against the standard Dreicer runaway theory now describes the runaway generation by knock-on collisions as proposed by Rosenbluth (Rosenbluth and Putvinski 1997 Nucl. Fusion 37 1355-62). This paper shows that the avalanche effect can be important even in non-disruptive scenarios. Runaway formation through knock-on collisions is found to be strongly reduced when taking place off the magnetic axis, since trapped electrons can not contribute to the runaway electron population. Finally, the
Kinetic model for the sorption of copper ions onto sugar beet shreds
Brdar Mirjana M.; Šćiban Marina B.; Kukić Dragana V.; Došenović Tatjana M.
2014-01-01
Adsorption kinetics is of great significance to evaluate the performance of adsorption process. The kinetics of copper ions adsorption onto different sized sugar beet shreds has been considered. Sugar beet shreds are very promising adsorbents due to their convenient chemical composition and availability in relatively large quantities in many countries. Experimental data were fitted with pseudo-first and pseudo-second-order kinetic models. Also, we used the ...
Kinetic studies and modeling of nylon-6 solid-state polycondensation
Spühler, Christian; Renken, Albert
2008-01-01
A kinetic model for solid-state polycondensation of nylon-6 was developed by extrapolation of the melt chemistry to the amorphous phase of the solid polymer. In this way, a phenomenological description of the process was obtained that required examining al1 possible influences of the semicrystalline structure on the kinetics, equilibrium, and transport phenomena in the polymer granules. Particularly, dramatic apparent kinetics and equilibria changes were postulated due to the confinement of r...
Kinetic studies and modeling of nylon-6 solid-state polycondensation
Spühler, Christian
2000-01-01
A kinetic model for solid-state polycondensation of nylon-6 was developed by extrapolation of the melt chemistry to the amorphous phase of the solid polymer. In this way, a phenomenological description of the process was obtained that required examining al1 possible influences of the semicrystalline structure on the kinetics, equilibrium, and transport phenomena in the polymer granules. Particularly, dramatic apparent kinetics and equilibria changes were postulated due to the confinement of r...
Bioconversion of cellulose. Work progress for FY 1980
Wilke, C. R.; Blanch, H. W.
1981-03-01
Progress is reported on the following: kinetic and mechanistic studies on cellulose enzymes, yeast nutrition, models of yeast growth and ethanol inhibition, by product inhibition in cell recycle and vacuum fermentation, hollow fiber reactor, thermodynamics of ethanol water systems, novel ethanol water separations, and simultaneous and sequential cellulose fermenting organisms.
Study and discretization of kinetic models and fluid models at low Mach number
International Nuclear Information System (INIS)
This thesis summarizes our work between 1995 and 2010. It concerns the analysis and the discretization of Fokker-Planck or semi-classical Boltzmann kinetic models and of Euler or Navier-Stokes fluid models at low Mach number. The studied Fokker-Planck equation models the collisions between ions and electrons in a hot plasma, and is here applied to the inertial confinement fusion. The studied semi-classical Boltzmann equations are of two types. The first one models the thermonuclear reaction between a deuterium ion and a tritium ion producing an α particle and a neutron particle, and is also in our case used to describe inertial confinement fusion. The second one (known as the Wang-Chang and Uhlenbeck equations) models the transitions between electronic quantified energy levels of uranium and iron atoms in the AVLIS isotopic separation process. The basic properties of these two Boltzmann equations are studied, and, for the Wang-Chang and Uhlenbeck equations, a kinetic-fluid coupling algorithm is proposed. This kinetic-fluid coupling algorithm incited us to study the relaxation concept for gas and immiscible fluids mixtures, and to underline connections with classical kinetic theory. Then, a diphasic low Mach number model without acoustic waves is proposed to model the deformation of the interface between two immiscible fluids induced by high heat transfers at low Mach number. In order to increase the accuracy of the results without increasing computational cost, an AMR algorithm is studied on a simplified interface deformation model. These low Mach number studies also incited us to analyse on cartesian meshes the inaccuracy at low Mach number of Godunov schemes. Finally, the LBM algorithm applied to the heat equation is justified
Kinetic modelling of anaerobic digestion with new fractionation using simple model and ADM1
Kouas, Mokhles; Charnier, Cyrille; Harmand, Jérôme; Sayadi, Sami; Sousbie, Philippe; Steyer, Jean-Philippe; Torrijos, Michel
2015-01-01
This paper investigates the development of a simple model for the optimization of codigestion not only using the Biochemical Methane Potential (BMP) but also using the degradation kinetics. This study concerns an experimental work on the implementation and the operation of continuous reactors fed with different fruits and vegetables wastes at different organic loading rates. A simple model was developed dividing the substrate into three fractions of rapidly, moderately and slowly biodegradabl...
Nonlinear evolution of the magnetized Kelvin-Helmholtz instability: from fluid to kinetic modeling
Henri, P; Califano, F; Pegoraro, F; Rossi, C; Faganello, M; Šebek, O; Trávníček, P M; Hellinger, P; Frederiksen, J T; Nordlund, Å; Markidis, S; Keppens, R; Lapenta, G
2013-01-01
The nonlinear evolution of collisionless plasmas is typically a multi-scale process where the energy is injected at large, fluid scales and dissipated at small, kinetic scales. Accurately modelling the global evolution requires to take into account the main micro-scale physical processes of interest. This is why comparison of different plasma models is today an imperative task aiming at understanding cross-scale processes in plasmas. We report here the first comparative study of the evolution of a magnetized shear flow, through a variety of different plasma models by using magnetohydrodynamic, Hall-MHD, two-fluid, hybrid kinetic and full kinetic codes. Kinetic relaxation effects are discussed to emphasize the need for kinetic equilibriums to study the dynamics of collisionless plasmas in non trivial configurations. Discrepancies between models are studied both in the linear and in the nonlinear regime of the magnetized Kelvin-Helmholtz instability, to highlight the effects of small scale processes on the nonl...
Information technologies and using of the software tools for the copper kinetic flotation modelling
Krstev, Aleksandar; Krstev, Boris; Zdravev, Zoran; Krstev, Dejan; Gocev, Zivko; Zivanovic, Jordan
2013-01-01
To improve kinetic flotation models, many first-order flotation kinetics models with distributions of flotation rate constants were redefined so that they could all be represented by the same set of three model parameters. As a result, the width of the distribution become independent of its mean, and parameters of the model and the curve fitting errors, became virtually the same, independent of the chosen distribution function. In our case, investigations of the chalcopyrite ores are carried ...
The kinetic flotation modelling of chalcopyrite from domestic ores using Software tools
Krstev, Aleksandar; Krstev, Boris; Zdravev, Zoran; Sala, Ferat; Zivanovic, Jordan; Gocev, Zivko
2013-01-01
To improve kinetic flotation models, many first-order flotation kinetics models with distributions of flotation rate constants were redefined so that they could all be represented by the same set of three model parameters. As a result, the width of the distribution become independent of its mean, and parameters of the model and the curve fitting errors, became virtually the same, independent of the chosen distribution function. In our case, investigations of the chalcopyrite ores are ...
A detailed chemical kinetic model for pyrolysis of the lignin model compound chroman
Directory of Open Access Journals (Sweden)
James Bland
2013-12-01
Full Text Available The pyrolysis of woody biomass, including the lignin component, is emerging as a potential technology for the production of renewable fuels and commodity chemicals. Here we describe the construction and implementation of an elementary chemical kinetic model for pyrolysis of the lignin model compound chroman and its reaction intermediate ortho-quinone methide (o-QM. The model is developed using both experimental and theoretical data, and represents a hybrid approach to kinetic modeling that has the potential to provide molecular level insight into reaction pathways and intermediates while accurately describing reaction rates and product formation. The kinetic model developed here can replicate all known aspects of chroman pyrolysis, and provides new information on elementary reaction steps. Chroman pyrolysis is found to proceed via an initial retro-Diels–Alder reaction to form o-QM + ethene (C2H4, followed by dissociation of o-QM to the C6H6 isomers benzene and fulvene (+ CO. At temperatures of around 1000–1200 K and above fulvene rapidly isomerizes to benzene, where an activation energy of around 270 kJ mol-1 is required to reproduce experimental observations. A new G3SX level energy surface for the isomerization of fulvene to benzene supports this result. Our modeling also suggests that thermal decomposition of fulvene may be important at around 950 K and above. This study demonstrates that theoretical protocols can provide a significant contribution to the development of kinetic models for biomass pyrolysis by elucidating reaction mechanisms, intermediates, and products, and also by supplying realistic rate coefficients and thermochemical properties.
Modeling of hydrogen production methods: Single particle model and kinetics assessment
Energy Technology Data Exchange (ETDEWEB)
Miller, R.S.; Bellan, J. [California Institute of Technology, Pasadena, CA (United States)
1996-10-01
The investigation carried out by the Jet Propulsion Laboratory (JPL) is devoted to the modeling of biomass pyrolysis reactors producing an oil vapor (tar) which is a precursor to hydrogen. This is an informal collaboration with NREL whereby JPL uses the experimentally-generated NREL data both as initial and boundary conditions for the calculations, and as a benchmark for model validation. The goal of this investigation is to find drivers of biomass fast-pyrolysis in the low temperature regime. The rationale is that experimental observations produce sparse discrete conditions for model validation, and that numerical simulations produced with a validated model are an economic way to find control parameters and an optimal operation regime, thereby circumventing costly changes in hardware and tests. During this first year of the investigation, a detailed mathematical model has been formulated for the temporal and spatial accurate modeling of solid-fluid reactions in biomass particles. These are porous particles for which volumetric reaction rate data is known a priori and both the porosity and the permeability of the particle are large enough to allow for continuous gas phase flow. The methodology has been applied to the pyrolysis of spherically symmetric biomass particles by considering previously published kinetics schemes for both cellulose and wood. The results show that models which neglect the thermal and species boundary layers exterior to the particle will generally over predict both the pyrolysis rates and experimentally obtainable tar yields. An evaluation of the simulation results through comparisons with experimental data indicates that while the cellulose kinetics is reasonably accurate, the wood pyrolysis kinetics is not accurate; particularly at high reactor temperatures. Current effort in collaboration with NREL is aimed at finding accurate wood kinetics.
Institute of Scientific and Technical Information of China (English)
陈振兴; 李洪桂; 王零森
2004-01-01
The method to calculate internal surface effective factor of cylinder-type vanadium catalyst Ls-9 was given. Based on hypothesis of subjunctive one dimension diffusion and combined shape adjustment factor with threestep catalytic mechanism model, the macroscopic kinetic model equation about SO2 oxidation on Ls-9 was deduced.With fixed-bed integral reactor and under the conditions of temperature 350 - 410 ℃, space velocity 1 800 - 5 000h-1, SO2 inlet content 7 %- 12%, the macroscopic kinetic data were detected. Through model parameter estimation,the macroscopic kinetic model equation was obtained.
Kinetic modelling of RDF pyrolysis: Model-fitting and model-free approaches.
Çepelioğullar, Özge; Haykırı-Açma, Hanzade; Yaman, Serdar
2016-02-01
In this study, refuse derived fuel (RDF) was selected as solid fuel and it was pyrolyzed in a thermal analyzer from room temperature to 900°C at heating rates of 5, 10, 20, and 50°C/min in N2 atmosphere. The obtained thermal data was used to calculate the kinetic parameters using Coats-Redfern, Friedman, Flylnn-Wall-Ozawa (FWO) and Kissinger-Akahira-Sunose (KAS) methods. As a result of Coats-Redfern model, decomposition process was assumed to be four independent reactions with different reaction orders. On the other hand, model free methods demonstrated that activation energy trend had similarities for the reaction progresses of 0.1, 0.2-0.7 and 0.8-0.9. The average activation energies were found between 73-161kJ/mol and it is possible to say that FWO and KAS models produced closer results to the average activation energies compared to Friedman model. Experimental studies showed that RDF may be a sustainable and promising feedstock for alternative processes in terms of waste management strategies. PMID:26613830
Bioconversion technologies of crude glycerol to value added industrial products
Directory of Open Access Journals (Sweden)
Vijay Kumar Garlapati
2016-03-01
Full Text Available Crude glycerol that is produced as the by-product from biodiesel, has to be effectively utilized to contribute to the viability of biodiesel. Crude glycerol in large amounts can pose a threat to the environment. Therefore, there is a need to convert this crude glycerol into valued added products using biotechnological processes, which brings new revenue to biodiesel producers. Crude glycerol can serve as a feedstock for biopolymers, poly unsaturated fatty acids, ethanol, hydrogen and n-butanol production and as a raw material for different value added industrial products. Hence, in this review we have presented different bioconversion technologies of glycerol to value added industrial products.
Indian Academy of Sciences (India)
Jai Prakash
2013-01-01
Ionic thermocurrent (ITC) spectrum is much similar to a thermoluminescence (TL) glow curve involving monomolecular kinetics. It has already been reported that different orders of kinetics are involved in TL processes, which depend specifically on the extent of recombination and simultaneous retrapping. It is found that the involvement of different orders of kinetics in ITC spectrum depends on the experimental conditions of polarization and rate of rapid cooling. Consequently, order of kinetics involved in the ITC spectrum does not represent any specific feature of the system under investigation. An equation is developed which explains the occurrence of ITC spectrum involving any order of kinetics. Dielectric relaxation parameters, order of kinetics and approximate number of dipoles per unit volume are evaluated conveniently and easily following the proposed model.
Kinetic modeling of antimony(III) oxidation and sorption in soils.
Cai, Yongbing; Mi, Yuting; Zhang, Hua
2016-10-01
Kinetic batch and saturated column experiments were performed to study the oxidation, adsorption and transport of Sb(III) in two soils with contrasting properties. Kinetic and column experiment results clearly demonstrated the extensive oxidation of Sb(III) in soils, and this can in return influence the adsorption and transport of Sb. Both sorption capacity and kinetic oxidation rate were much higher in calcareous Huanjiang soil than in acid red Yingtan soil. The results indicate that soil serve as a catalyst in promoting oxidation of Sb(III) even under anaerobic conditions. A PHREEQC model with kinetic formulations was developed to simulate the oxidation, sorption and transport of Sb(III) in soils. The model successfully described Sb(III) oxidation and sorption data in kinetic batch experiment. It was less successful in simulating the reactive transport of Sb(III) in soil columns. Additional processes such as colloid facilitated transport need to be quantified and considered in the model. PMID:27214003
Chen, Xiangjun; Xiao, Namin; Cai, Minghui; Li, Dianzhong; Li, Guangyao; Sun, Guangyong; Rolfe, Bernard F.
2016-06-01
An inverse model is proposed to construct the mathematical relationship between continuous cooling transformation (CCT) kinetics with constant rates and the isothermal one. The kinetic parameters in JMAK equations of isothermal kinetics can be deduced from the experimental CCT kinetics. Furthermore, a generalized model with a new additive rule is developed for predicting the kinetics of nucleation and growth during diffusional phase transformation with arbitrary cooling paths based only on CCT curve. A generalized contribution coefficient is introduced into the new additivity rule to describe the influences of current temperature and cooling rate on the incubation time of nuclei. Finally, then the reliability of the proposed model is validated using dilatometry experiments of a microalloy steel with fully bainitic microstructure based on various cooling routes.
Comparative evaluation of kinetic, equilibrium and semi-equilibrium models for biomass gasification
Energy Technology Data Exchange (ETDEWEB)
Buragohain, Buljit [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Chakma, Sankar; Kumar, Peeush [Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Mahanta, Pinakeswar [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Department of Mechanical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Moholkar, Vijayanand S. [Center for Energy, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India); Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati – 781 039, Assam (India)
2013-07-01
Modeling of biomass gasification has been an active area of research for past two decades. In the published literature, three approaches have been adopted for the modeling of this process, viz. thermodynamic equilibrium, semi-equilibrium and kinetic. In this paper, we have attempted to present a comparative assessment of these three types of models for predicting outcome of the gasification process in a circulating fluidized bed gasifier. Two model biomass, viz. rice husk and wood particles, have been chosen for analysis, with gasification medium being air. Although the trends in molar composition, net yield and LHV of the producer gas predicted by three models are in concurrence, significant quantitative difference is seen in the results. Due to rather slow kinetics of char gasification and tar oxidation, carbon conversion achieved in single pass of biomass through the gasifier, calculated using kinetic model, is quite low, which adversely affects the yield and LHV of the producer gas. Although equilibrium and semi-equilibrium models reveal relative insensitivity of producer gas characteristics towards temperature, the kinetic model shows significant effect of temperature on LHV of the gas at low air ratios. Kinetic models also reveal volume of the gasifier to be an insignificant parameter, as the net yield and LHV of the gas resulting from 6 m and 10 m riser is same. On a whole, the analysis presented in this paper indicates that thermodynamic models are useful tools for quantitative assessment of the gasification process, while kinetic models provide physically more realistic picture.
DEFF Research Database (Denmark)
Price, Jason Anthony; Nordblad, Mathias; Woodley, John;
2014-01-01
This paper demonstrates the added benefits of using uncertainty and sensitivity analysis in the kinetics of enzymatic biodiesel production. For this study, a kinetic model by Fedosov and co-workers is used. For the uncertainty analysis the Monte Carlo procedure was used to statistically quantify...
Kinetic model of deactivation of a nickel catalyst in the reaction of hydrogenation of benzene
Energy Technology Data Exchange (ETDEWEB)
Masagutov, R.M.; Spivak, S.I.; Kovaleva, L.V.; Morozov, B.V.; Yaropolova, E.A.
1988-12-01
The kinetics of hydrogenation of benzene on a nickel catalyst in conditions of poisoning with thiophene were investigated. A mechanism of deactivation of the catalyst was proposed. A kinetic model of the process was constructed. The numerical values of the constants of the deactivation stages which satisfactorily describe the experimental data were found.
Calculation Method of Kinetic Constants for the Mathematical Model Peat Pyrolysis
Directory of Open Access Journals (Sweden)
Plakhova Tatyana
2014-01-01
Full Text Available Relevance of the work is related to necessity to simplify the calculation of kinetic constants for the mathematical model peat pyrolysis. Execute transformations of formula Arrhenius law. Degree of conversion is expressed in terms mass changes of sample. The obtained formulas help to calculate the kinetic constants for any type of solid organic fuels
Acceleration of the KINETICS Integrated Dynamical/Chemical Computational Model Using MPI
Grossman, Max; Willacy, Karen; Allen, Mark
2011-01-01
Understanding the evolution of a planet's atmosphere not only provides a better theoretical understanding of planetary physics and the formation of planets, but also grants useful insight into Earth's own atmosphere. One of the tools used at JPL for the modeling of planetary atmospheres and protostellar disks is KINETICS. KINETICS can simulate years of complex dynamics and chemistry.
International Nuclear Information System (INIS)
Particle-in-cell (PIC) simulation method has been proved to be a good candidate to study the interactions between plasmas and radio-frequency waves. However, for waves in the lower hybrid range of frequencies, a full PIC simulation is not efficient due to its high computational cost. In this work, a gyro-kinetic electron and fully-kinetic ion (GeFi) particle simulation model is applied to study the propagations and mode conversion processes of lower hybrid waves (LHWs) in plasmas. With this method, the computational efficiency of LHW simulations is greatly increased by using a larger grid size and time step. The simulation results in the linear regime are validated by comparison with the linear theory. (magnetically confined plasma)
Semi-continuous and multigroup models in extended kinetic theory
Koller, W
2000-01-01
The aim of this thesis is to study energy discretization of the Boltzmann equation in the framework of extended kinetic theory. In case that external fields can be neglected, the semi- continuous Boltzmann equation yields a sound basis for various generalizations. Semi-continuous kinetic equations describing a three component gas mixture interacting with monochromatic photons as well as a four component gas mixture undergoing chemical reactions are established and investigated. These equations reflect all major aspects (conservation laws, equilibria, H-theorem) of the full continuous kinetic description. For the treatment of the spatial dependence, an expansion of the distribution function in terms of Legendre polynomials is carried out. An implicit finite differencing scheme is combined with the operator splitting method. The obtained numerical schemes are applied to the space homogeneous study of binary chemical reactions and to spatially one-dimensional laser-induced acoustic waves. In the presence of exte...
Energy Technology Data Exchange (ETDEWEB)
Salloum, Maher N.; Gharagozloo, Patricia E.
2013-10-01
Metal particle beds have recently become a major technique for hydrogen storage. In order to extract hydrogen from such beds, it is crucial to understand the decomposition kinetics of the metal hydride. We are interested in obtaining a a better understanding of the uranium hydride (UH3) decomposition kinetics. We first developed an empirical model by fitting data compiled from different experimental studies in the literature and quantified the uncertainty resulting from the scattered data. We found that the decomposition time range predicted by the obtained kinetics was in a good agreement with published experimental results. Secondly, we developed a physics based mathematical model to simulate the rate of hydrogen diffusion in a hydride particle during the decomposition. We used this model to simulate the decomposition of the particles for temperatures ranging from 300K to 1000K while propagating parametric uncertainty and evaluated the kinetics from the results. We compared the kinetics parameters derived from the empirical and physics based models and found that the uncertainty in the kinetics predicted by the physics based model covers the scattered experimental data. Finally, we used the physics-based kinetics parameters to simulate the effects of boundary resistances and powder morphological changes during decomposition in a continuum level model. We found that the species change within the bed occurring during the decomposition accelerates the hydrogen flow by increasing the bed permeability, while the pressure buildup and the thermal barrier forming at the wall significantly impede the hydrogen extraction.
Fokker Planck kinetic modeling of suprathermal alpha-particles in a fusion plasma
Peigney, Benjamin-Edouard; Larroche, Olivier; Tikhonchuk, Vladimir
2014-01-01
We present an ion kinetic model describing the ignition and burn of the deuterium-tritium fuel of inertial fusion targets. The analysis of the underlying physical model enables us to develop efficient numerical methods to simulate the creation, transport and collisional relaxation of fusion reaction products (alpha-particles) at a kinetic level. A two-energy-scale approach leads to a self-consistent modeling of the coupling between suprathermal alpha-particles and the thermal bulk of the impl...
Price, Jason Anthony; Nordblad, Mathias; Woodley, John; Huusom, Jakob Kjøbsted
2014-01-01
This paper demonstrates the added benefits of using uncertainty and sensitivity analysis in the kinetics of enzymatic biodiesel production. For this study, a kinetic model by Fedosov and co-workers is used. For the uncertainty analysis the Monte Carlo procedure was used to statistically quantify the variability in the model outputs due to uncertainties in the parameter estimates; showing the model is most reliable in the start (first 5 hours) of the reaction. To understand which input paramet...
Relations between the kinetic equation and the Langevin models in two-phase flow modelling
International Nuclear Information System (INIS)
The purpose of this paper is to discuss PDF and stochastic models which are used in two-phase flow modelling. The aim of the present analysis is essentially to try to determine relations and consistency between different models. It is first recalled that different approaches actually correspond to PDF models written either in terms of the process trajectories or in terms of the PDF itself. The main difference lies in the choice of the independent variables which are retained. Two particular models are studied, the Kinetic Equation and the Langevin Equation model. The latter uses a Langevin equation to model the fluid velocities seen along particle trajectories. The Langevin model is more general since it contains an additional variable. It is shown that, in certain cases, this variable can be summed up exactly to retrieve the Kinetic Equation model as a marginal PDF. A joint fluid and solid particle PDF which includes the characteristics of both phases is proposed at the end of the paper. (author)
Bordon, Jure; Moskon, Miha; Zimic, Nikolaj; Mraz, Miha
2015-01-01
Quantitative modelling of biological systems has become an indispensable computational approach in the design of novel and analysis of existing biological systems. However, kinetic data that describe the system's dynamics need to be known in order to obtain relevant results with the conventional modelling techniques. These data are often hard or even impossible to obtain. Here, we present a quantitative fuzzy logic modelling approach that is able to cope with unknown kinetic data and thus produce relevant results even though kinetic data are incomplete or only vaguely defined. Moreover, the approach can be used in the combination with the existing state-of-the-art quantitative modelling techniques only in certain parts of the system, i.e., where kinetic data are missing. The case study of the approach proposed here is performed on the model of three-gene repressilator. PMID:26451831
Institute of Scientific and Technical Information of China (English)
无
2006-01-01
A reduced chemical kinetic model (44 species and 72 reactions) for the homogeneous charge compression ignition (HCCI) combustion of n-heptane was optimized to improve its autoignition predictions under different engine operating conditions. The seven kinetic parameters of the optimized model were determined by using the combination of a micro-genetic algorithm optimization methodology and the SENKIN program of CHEMKIN chemical kinetics software package. The optimization was performed within the range of equivalence ratios 0.2-1.2, initial temperature 310-375 K and initial pressure 0.1-0.3 MPa. The engine simulations show that the optimized model agrees better with the detailed chemical kinetic model (544 species and 2 446 reactions) than the original model does.
Bioconversion of Birch Wood Hemicellulose Hydrolyzate to Xylitol.
Miura, Masahiro; Shimotori, Yasutaka; Nakatani, Hisayuki; Harada, Akira; Aoyama, Masakazu
2015-06-01
A sugar solution containing 42.9 g l(-1) of xylose was prepared from the wood of Japanese white birch (Betula platyphylla var. japonica) by hydrolysis with 3 % sulfuric acid with a liquor-to-solid ratio of 4 (g g(-1)) at 120 °C for 1 h. During the acid hydrolysis, undesirable by-products were generated, such as acetic acid, furfural, and low-molecular-weight phenols, which inhibit bioconversion of xylose to xylitol. These inhibitors were successfully removed from the hydrolyzate by sorption onto a steam-activated charcoal followed by treatment with an anion exchange resin. Bioconversion of the detoxified hydrolyzate to xylitol by the yeast Candida magnoliae was investigated under the microaerobic conditions. The oxygen transfer rate (OTR) varied from 9.6 to 22.3 mmol O2 l(-1) h(-1). The best fermentative performance of C. magnoliae in the birch wood hydrolyzate (xylitol yield 0.74 g xylitol g xylose(-1); volumetric productivity 1.0 g l(-1) h(-1)) was obtained at the OTR of 12.6 mmol O2 l(-1) h(-1). PMID:25894947
International Nuclear Information System (INIS)
Parametric imaging in thoracic and abdominal PET can provide additional parameters more relevant to the pathophysiology of the system under study. However, dynamic data in the body are noisy due to the limiting counting statistics leading to suboptimal kinetic parameter estimates. Direct 4D image reconstruction algorithms can potentially improve kinetic parameter precision and accuracy in dynamic PET body imaging. However, construction of a common kinetic model is not always feasible and in contrast to post-reconstruction kinetic analysis, errors in poorly modelled regions may spatially propagate to regions which are well modelled. To reduce error propagation from erroneous model fits, we implement and evaluate a new approach to direct parameter estimation by incorporating a recently proposed kinetic modelling strategy within a direct 4D image reconstruction framework. The algorithm uses a secondary more general model to allow a less constrained model fit in regions where the kinetic model does not accurately describe the underlying kinetics. A portion of the residuals then is adaptively included back into the image whilst preserving the primary model characteristics in other well modelled regions using a penalty term that trades off the models. Using fully 4D simulations based on dynamic [15O]H2O datasets, we demonstrate reduction in propagation-related bias for all kinetic parameters. Under noisy conditions, reductions in bias due to propagation are obtained at the cost of increased noise, which in turn results in increased bias and variance of the kinetic parameters. This trade-off reflects the challenge of separating the residuals arising from poor kinetic modelling fits from the residuals arising purely from noise. Nonetheless, the overall root mean square error is reduced in most regions and parameters. Using the adaptive 4D image reconstruction improved model fits can be obtained in poorly modelled regions, leading to reduced errors potentially propagating
Calcite growth kinetics: Modeling the effect of solution stoichiometry
Wolthers, M.; Nehrke, G.; Gustafsson, J.P.; Van Cappellen, P.
2012-01-01
Until recently the influence of solution stoichiometry on calcite crystal growth kinetics has attracted little attention, despite the fact that in most aqueous environments calcite precipitates from non-stoichiometric solution. In order to account for the dependence of the calcite crystal growth rat
Modeling the kinetics of the nitriding and nitrocarburizing of iron
DEFF Research Database (Denmark)
Somers, Marcel A. J.; Mittemeijer, Eric J.
1998-01-01
The growth kinetics of the iron-nitride compound layer during nitriding and nitrocarburizing of pure iron has been investigated for various temperatures and various combinations of imposed nitrogen and carbon activities. The results indicate that no local equilibrium occurs at the gas/solid inter...
Modelling the role of compositional fluctuations in nucleation kinetics
Czech Academy of Sciences Publication Activity Database
Ženíšek, J.; Kozeschnik, E.; Svoboda, Jiří; Fischer, F. D.
2015-01-01
Roč. 91, JUN (2015), s. 365-376. ISSN 1359-6454 R&D Projects: GA ČR(CZ) GA14-24252S Institutional support: RVO:68081723 Keywords : Kinetics * Nucleation and growth * Precipitates * Interface energy * Fluctuations of chemical composition Subject RIV: BJ - Thermodynamics Impact factor: 4.465, year: 2014
Isotope exchange kinetics in metal hydrides I : TPLUG model.
Energy Technology Data Exchange (ETDEWEB)
Larson, Rich; James, Scott Carlton; Nilson, Robert H.
2011-05-01
A one-dimensional isobaric reactor model is used to simulate hydrogen isotope exchange processes taking place during flow through a powdered palladium bed. This simple model is designed to serve primarily as a platform for the initial development of detailed chemical mechanisms that can then be refined with the aid of more complex reactor descriptions. The one-dimensional model is based on the Sandia in-house code TPLUG, which solves a transient set of governing equations including an overall mass balance for the gas phase, material balances for all of the gas-phase and surface species, and an ideal gas equation of state. An energy equation can also be solved if thermodynamic properties for all of the species involved are known. The code is coupled with the Chemkin package to facilitate the incorporation of arbitrary multistep reaction mechanisms into the simulations. This capability is used here to test and optimize a basic mechanism describing the surface chemistry at or near the interface between the gas phase and a palladium particle. The mechanism includes reversible dissociative adsorptions of the three gas-phase species on the particle surface as well as atomic migrations between the surface and the bulk. The migration steps are more general than those used previously in that they do not require simultaneous movement of two atoms in opposite directions; this makes possible the creation and destruction of bulk vacancies and thus allows the model to account for variations in the bulk stoichiometry with isotopic composition. The optimization code APPSPACK is used to adjust the mass-action rate constants so as to achieve the best possible fit to a given set of experimental data, subject to a set of rigorous thermodynamic constraints. When data for nearly isothermal and isobaric deuterium-to-hydrogen (D {yields} H) and hydrogen-to-deuterium (H {yields} D) exchanges are fitted simultaneously, results for the former are excellent, while those for the latter show
Oxygen reduction kinetics on mixed conducting SOFC model cathodes
Energy Technology Data Exchange (ETDEWEB)
Baumann, F.S.
2006-07-01
The kinetics of the oxygen reduction reaction at the surface of mixed conducting solid oxide fuel cell (SOFC) cathodes is one of the main limiting factors to the performance of these promising systems. For ''realistic'' porous electrodes, however, it is usually very difficult to separate the influence of different resistive processes. Therefore, a suitable, geometrically well-defined model system was used in this work to enable an unambiguous distinction of individual electrochemical processes by means of impedance spectroscopy. The electrochemical measurements were performed on dense thin film microelectrodes, prepared by PLD and photolithography, of mixed conducting perovskite-type materials. The first part of the thesis consists of an extensive impedance spectroscopic investigation of La0.6Sr0.4Co0.8Fe0.2O3 (LSCF) microelectrodes. An equivalent circuit was identified that describes the electrochemical properties of the model electrodes appropriately and enables an unambiguous interpretation of the measured impedance spectra. Hence, the dependencies of individual electrochemical processes such as the surface exchange reaction on a wide range of experimental parameters including temperature, dc bias and oxygen partial pressure could be studied. As a result, a comprehensive set of experimental data has been obtained, which was previously not available for a mixed conducting model system. In the course of the experiments on the dc bias dependence of the electrochemical processes a new and surprising effect was discovered: It could be shown that a short but strong dc polarisation of a LSCF microelectrode at high temperature improves its electrochemical performance with respect to the oxygen reduction reaction drastically. The electrochemical resistance associated with the oxygen surface exchange reaction, initially the dominant contribution to the total electrode resistance, can be reduced by two orders of magnitude. This &apos
Limits of the M1 and M2 angular moments models for kinetic plasma physics studies
International Nuclear Information System (INIS)
Angular moments closures are widely used in numerical solutions of kinetic equations. While in the strongly collisional limit they provide a good approximation of the full kinetic equation, their validity domain in the weakly collisional limit is unknown. This work is devoted to defining the validity domain of the M1 model and its extensions, the two populations M1 and the M2 angular moments models for the collisionless kinetic physics applications. Three typical kinetic plasma effects are considered, which are the charged particle beams interaction, the Landau damping and the electromagnetic wave absorption in an overdense semi-infinite plasma. For each case, a perturbative analysis is performed and the dispersion relation is established using the moments models. These relations are compared with those computed by considering the Vlasov equation. The validity limits of each model are demonstrated. (paper)
Temperature-Dependent Kinetics of Grape Seed Phenolic Compounds Extraction: Experiment and Model
Czech Academy of Sciences Publication Activity Database
Bucic´-Kojic´, A.; Sovová, Helena; Planinic´, M.; Tomas, S.
2013-01-01
Roč. 136, 3-4 (2013), s. 1136-1140. ISSN 0308-8146 Institutional support: RVO:67985858 Keywords : kinetics modelling * temperature * grape seed Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 3.259, year: 2013
A kinetic model of thiamine biosynthesis in Escherichia coli
DEFF Research Database (Denmark)
Matos, Marta; Herrgard, Markus; Andersen, Mikael Rørdam;
2014-01-01
Thiamine can only be synthesized by prokaryotes and some eukaryotes, humans for example get it through their diet. Yet, it is key for the correct functioning of the carbohydrate and amino acid metabolism, and thiamine deficiency in humans can cause beriberi, which can result in muscle weakness or....... Therefore, kinetic models are needed to understand the dynamics of metabolite concentrations and reaction fluxes. We have built a kinetic model for the thiamine biosynthesis pathway in Escherichia coli. So far we have used convenience kinetics rate laws to describe the flux rates, but once more data has...
GE SBWR stability analysis using TRAC-BF1 1-D kinetics model
International Nuclear Information System (INIS)
GE's simplified boiling water reactor, with its unique feature of using natural circulation to remove the heat from the reactor core, is a complicated dynamic system. Previous work by authors using the TRAC-BF1 code and a point kinetics model predicted that an SBWR may experience large amplitude power oscillation under certain low pressure and high power operating conditions. To further confirm the existence of this power oscillation and explore the dynamic spatial reactor power distribution, the TRAC-BF1 1-D kinetics model was used. The results show that an instability exists and the power oscillation starting time and maximum peak power are different from the point kinetics results
Yield and kinetic parameters estimation and model reduction in a recombinant E. coli fermentation
Rocha, I.; Ferreira, E. C.
2004-01-01
A genetic algorithm was used to estimate both yield and kinetic coefficients of an unstructured model representing a high-cell density fermentation of E. coli. The model is composed of mass balance equations with 3 states: Biomass, Glucose, and Acetate. Kinetic equations are based on the 3 main metabolic pathways of the microorganism: glucose oxidation, fermentation of glucose and acetate oxidation. Genetic Algorithms were used to minimize the normalized quadratic differences ...
A hybrid kinetic-fluid model for solving the gas dynamics Boltzmann-BGK equation
Crouseilles, Nicolas; Degond, Pierre; Lemou, Mohammed
2004-01-01
International audience Our purpose s toderive a hybrid model for particles systems which combines a kinetic description of the fast particles with a fluid description of the thermal ones. Fats particles will be described through a collisional kinetic equation of Boltzmann-BGK type while thermal particles will be modeled by means of a system of a Euler type equations. A conservative numerical scheme is constructed and enables us to validate the approach on various numerical tests.
Chemical kinetic modeling of H{sub 2} applications
Energy Technology Data Exchange (ETDEWEB)
Westbrook, C.K.; Marinov, N.; Pitz, W.J.; Curran, H. [Lawrence Livermore National Lab., CA (United States)
1996-10-01
This project is intended to develop detailed and simplified kinetic reaction mechanisms for the combustion of practical systems fueled by hydrogen, and then to use those mechanisms to examine the performance, efficiency, pollutant emissions, and other characteristics of those systems. During the last year, a H2/NOx mechanism has been developed that gives much improved predictions of NOx emissions compared to experimental data. Preliminary chemical kinetic and equilibrium calculations have been performed in support of Br2-H2O experiments to be conducted at NREL. Hydrogen, hydrogen/methane and hydrogen/natural gas mixtures have been investigated in a knock-rating engine to assess their automotive knock characteristics. The authors are currently developing the simplified analog reaction mechanisms that are computationally simple, yet still reproduce many of the macroscopic features of flame propagation.
Experimental and Kinetic Modeling Study of 2-Methyl-2-Butene: Allylic Hydrocarbon Kinetics.
Westbrook, Charles K; Pitz, William J; Mehl, Marco; Glaude, Pierre-Alexandre; Herbinet, Olivier; Bax, Sarah; Battin-Leclerc, Frederique; Mathieu, Olivier; Petersen, Eric L; Bugler, John; Curran, Henry J
2015-07-16
Two experimental studies have been carried out on the oxidation of 2-methyl-2-butene, one measuring ignition delay times behind reflected shock waves in a stainless steel shock tube, and the other measuring fuel, intermediate, and product species mole fractions in a jet-stirred reactor (JSR). The shock tube ignition experiments were carried out at three different pressures, approximately 1.7, 11.2, and 31 atm, and at each pressure, fuel-lean (ϕ = 0.5), stoichiometric (ϕ = 1.0), and fuel-rich (ϕ = 2.0) mixtures were examined, with each fuel/oxygen mixture diluted in 99% Ar, for initial postshock temperatures between 1330 and 1730 K. The JSR experiments were performed at nearly atmospheric pressure (800 Torr), with stoichiometric fuel/oxygen mixtures with 0.01 mole fraction of 2M2B fuel, a residence time in the reactor of 1.5 s, and mole fractions of 36 different chemical species were measured over a temperature range from 600 to 1150 K. These JSR experiments represent the first such study reporting detailed species measurements for an unsaturated, branched hydrocarbon fuel larger than iso-butene. A detailed chemical kinetic reaction mechanism was developed to study the important reaction pathways in these experiments, with particular attention on the role played by allylic C-H bonds and allylic pentenyl radicals. The results show that, at high temperatures, this olefinic fuel reacts rapidly, similar to related alkane fuels, but the pronounced thermal stability of the allylic pentenyl species inhibits low temperature reactivity, so 2M2B does not produce "cool flames" or negative temperature coefficient behavior. The connections between olefin hydrocarbon fuels, resulting allylic fuel radicals, the resulting lack of low-temperature reactivity, and the gasoline engine concept of octane sensitivity are discussed. PMID:25822578
Institute of Scientific and Technical Information of China (English)
Haozhong HUANG; Wanhua SU
2008-01-01
The micro-genetic algorithm (μGA) as a highly effective optimization method, is applied to calibrate to a newly developed reduced chemical kinetic model (40 species and 62 reactions) for the homogeneous charge compression ignition (HCCI) combustion of n-heptane to improve its autoignition predictions for different engine operating conditions. The seven kinetic parameters of the calibrated model are determined using a combination of the Micro-Genetic Algorithm and the SENKIN program of CHEMKIN chemical kinetics software package. Simulation results show that the autoignition predictions of the calibrated model agree better with those of the detailed chemical kinetic model (544 species and 2 446 reactions) than the original model over the range of equivalence ratios from 0.1-1.3 and temperature from 300-3 000 K. The results of this study have demonstrated that the μGA is an effective tool to facilitate the calibration of a large number of kinetic parameters in a reduced kinetic model.
Cell kinetic modelling and the chemotherapy of cancer
Knolle, Helmut
1988-01-01
During the last 30 years, many chemical compounds that are active against tumors have been discovered or developed. At the same time, new methods of testing drugs for cancer therapy have evolved. nefore 1964, drug testing on animal tumors was directed to observation of the incfease in life span of the host after a single dose. A new approach, in which the effects of multiple doses on the proliferation kinetics of the tumor in vivo as well as of cell lines in vitro are investigated, has been outlined by Skipper and his co-workers in a series of papers beginning in 1964 (Skipper, Schabel and Wilcox, 1964 and 1965). They also investigated the influence of the time schedule in the treatment of experimental tumors. Since the publication of those studies, cell population kinetics cannot be left out of any discussion of the rational basis of chemotherapy. When clinical oncologists began to apply cell kinetic concepts in practice about 15 years ago, the theoretical basis was still very poor, in spite of Skipper's pro...
Application of Discrete Lumped Kinetic Modeling on Vacuum Gas Oil Hydrocracking
Institute of Scientific and Technical Information of China (English)
Han Longnian; Fang Xiangchen; Peng Chong; Zhao Tao
2013-01-01
The kinetic model of vacuum gas oil (VGO) hydrocracking based on discrete lumped approach was investigated, and some improvement was put forward at the same time in this article. A parallel reaction scheme to describe the conver-sion of VGO into products (gases, gasoline, and diesel) proposed by Orochko was used. The different experimental data were analyzed statistically and then the product distribution and kinetic parameters were simulated by available data. Fur-thermore, the kinetic parameters were correlated based on the feed property, reaction temperature, and catalyst activity. An optimization code in Matlab 2011b was written to ifne-tune these parameters. The model had a favorable ability to predict the product distribution and there was a good agreement between the model predictions and experiment data. Hence, the ki-netic parameters indeed had something to do with feed properties, reaction temperature and catalyst activity.
Kinetic modelling of tyre pyrolysis in a conical spouted bed reactor
Energy Technology Data Exchange (ETDEWEB)
Olazar, Martin; Lopez, Gartzen; Arabiourrutia, Miriam; Elordi, Gorka; Aguado, Roberto; Bilbao, Javier [University of the Basque Country, Faculty of Science and Technology, Department of Chemical Engineering, P.O. Box 644, E48080 Bilbao (Spain)
2008-01-15
A novel kinetic model has been proposed for the thermal pyrolysis of tyres. The model is based on a reaction scheme that considers an intermediate lump and parallel reactions for the formation of the different product lumps. Seven lumps have been taken, which are gas (C{sub 4}), non-aromatic liquid (C{sub 5}-C), aromatics (C), tar (C{sub 11+}), char (low grade carbon black), intermediate and the original tyre. The kinetic data have been obtained in a pilot plant provided with a conical spouted bed reactor. The inert gas used is nitrogen and the temperature has been varied from 425 to 610 C. Discontinuous runs have been carried out for obtaining the kinetic data, and the product stream has been analysed on-line at different reaction times, thereby monitoring the evolution with time of mass fraction of the different components. The kinetic model gives reasonable predictions for lump yields. (author)
Modelling fuel behaviour in a reactor park using fuel cycle kinetics
International Nuclear Information System (INIS)
In this thesis the theory of fuel cycle kinetics is re-examined. The fuel cycle kinetics theory is a powerful tool to describe the time-dependent fuel behaviour of large populations of nuclear reactors. The fuel cycle kinetics theory is based on the point kinetics theory and the principles of a reactor park. The point kinetics theory is a simplification of the space-, energy-and time-dependent diffusion balance equation to only a time-dependent equation. A reactor park is the description of the interconnections between a population of nuclear reactors with various designs. In the fuel cycle kinetics theory the point kinetics theory is used as a model to simplify space- energy- and time-dependent burn-up equations of the reactors in a reactor park to a set of only time-dependent equations, one for every reactor type. The fuel cycle kinetics theory is verified by means of a number of test cases. In the first test case the same symbiotic system is used as was used by Maudlin. There is no difference between the two obtained results. The second test case is that of only Fast Breeder Reactor, FBR, deployment. Here the result of the fuel cycle kinetics equation is checked against the result obtained from TRITON. TRITON is a module of the SCALE code system that is used for depletion analysis of 3-D reactor models. With the use of the pseudo-initial condition the results of the fuel cycle kinetics and TRITON calculations are almost identical. The pseudo-initial condition is a correction on the initial condition to adjust for neglecting the time dependency of the parameters in the fuel cycle kinetics equations. In the third case a symbiotic system of FBRs and Pressurised Water Reactors, PWRs, is researched. There is only a small difference in the asymptotic growth between the fuel cycle kinetics results and the TRITON results. In the last test case the same system of FBRs and PWRs is used to investigate two demanded asymptotic growths obtained from the upper and lower
HYGROSCOPIC MOISTURE SORPTION KINETICS MODELING OF CORN STOVER AND ITS FRACTIONS
Energy Technology Data Exchange (ETDEWEB)
Igathinathane, C. [Mississippi State University (MSU); Pordesimo, L. O. [Mississippi State University (MSU); Womac, A.R. [University of Tennessee; Sokhansanj, Shahabaddine [ORNL
2009-01-01
Corn stover, a major crop-based lignocellulosic biomass feedstock, is required to be at an optimum moisture content for efficient bioconversion processes. Environmental conditions surrounding corn stover, as in storage facilities, affect its moisture due to hygroscopic sorption or desorption. The measurement and modeling of sorption characteristics of corn stover and its leaf, husk, and stalk fractions are useful from utilization and storage standpoints, hence investigated in this article. A benchtop low-temperature humidity chamber provided the test environments of 20 C, 30 C, and 40 C at a constant 95% relative humidity. Measured sorption characteristics with three replications for each fraction were obtained from instantaneous sample masses and initial moisture contents. Observed sorption characteristics were fitted using exponential, Page, and Peleg models. Corn stover fractions displayed a rapid initial moisture uptake followed by a slower sorption rates and eventually becoming almost asymptotic after 25 h. Sorption characteristics of all corn stover fractions were significantly different (P < 0.0001) but not the effect of temperature (P > 0.05) on these fractions. The initial 30 min of sorption was found to be critical due to peak rates of sorption from storage, handling, and processing standpoints. The Page and Peleg models had comparable performance fitting the sorption curves (R2 = 0.995), however the exponential model (R2 = 0.91) was not found suitable because of patterned residuals. The Arrhenius type relationship (P < 0.05; R2 = 0.80) explained the temperature variation of the fitted sorption model parameters. The Peleg model fitted constants, among the sorption models studied, had the best fit (R2 = 0.93) with the Arrhenius relationship. A developed method of mass proportion, involving individual corn stover fraction dry matter ratios, predicted the whole corn stover sorption characteristics from that of its individual fractions. Sorption
Matsui, Yoshihiko; Ando, Naoya; Yoshida, Tomoaki; Kurotobi, Ryuji; Matsushita, Taku; Ohno, Koichi
2011-02-01
The capacity to adsorb natural organic matter (NOM) and polystyrene sulfonates (PSSs) on small particle-size activated carbon (super-powdered activated carbon, SPAC) is higher than that on larger particle-size activated carbon (powdered-activated carbon, PAC). Increased adsorption capacity is likely attributable to the larger external surface area because the NOM and PSS molecules do not completely penetrate the adsorbent particle; they preferentially adsorb near the outer surface of the particle. In this study, we propose a new isotherm equation, the Shell Adsorption Model (SAM), to explain the higher adsorption capacity on smaller adsorbent particles and to describe quantitatively adsorption isotherms of activated carbons of different particle sizes: PAC and SPAC. The SAM was verified with the experimental data of PSS adsorption kinetics as well as equilibrium. SAM successfully characterized PSS adsorption isotherm data for SPACs and PAC simultaneously with the same model parameters. When SAM was incorporated into an adsorption kinetic model, kinetic decay curves for PSSs adsorbing onto activated carbons of different particle sizes could be simultaneously described with a single kinetics parameter value. On the other hand, when SAM was not incorporated into such an adsorption kinetic model and instead isotherms were described by the Freundlich model, the kinetic decay curves were not well described. The success of the SAM further supports the adsorption mechanism of PSSs preferentially adsorbing near the outer surface of activated carbon particles. PMID:21172719
Nonlinear evolution of the magnetized Kelvin-Helmholtz instability: From fluid to kinetic modeling
International Nuclear Information System (INIS)
The nonlinear evolution of collisionless plasmas is typically a multi-scale process, where the energy is injected at large, fluid scales and dissipated at small, kinetic scales. Accurately modelling the global evolution requires to take into account the main micro-scale physical processes of interest. This is why comparison of different plasma models is today an imperative task aiming at understanding cross-scale processes in plasmas. We report here the first comparative study of the evolution of a magnetized shear flow, through a variety of different plasma models by using magnetohydrodynamic (MHD), Hall-MHD, two-fluid, hybrid kinetic, and full kinetic codes. Kinetic relaxation effects are discussed to emphasize the need for kinetic equilibriums to study the dynamics of collisionless plasmas in non trivial configurations. Discrepancies between models are studied both in the linear and in the nonlinear regime of the magnetized Kelvin-Helmholtz instability, to highlight the effects of small scale processes on the nonlinear evolution of collisionless plasmas. We illustrate how the evolution of a magnetized shear flow depends on the relative orientation of the fluid vorticity with respect to the magnetic field direction during the linear evolution when kinetic effects are taken into account. Even if we found that small scale processes differ between the different models, we show that the feedback from small, kinetic scales to large, fluid scales is negligible in the nonlinear regime. This study shows that the kinetic modeling validates the use of a fluid approach at large scales, which encourages the development and use of fluid codes to study the nonlinear evolution of magnetized fluid flows, even in the collisionless regime
DEFF Research Database (Denmark)
Baty, Florent; Ritz, Christian; van Gestel, Arnoldus;
2016-01-01
regression. Simultaneous modeling of multiple kinetics requires nonlinear mixed models methodology. To the best of our knowledge, no such curve-fitting approach has been used to analyze multiple [Formula: see text]O2 kinetics in both research and clinical practice so far. METHODS: In the present study, we...... describe functionality of the R package medrc that extends the framework of the commonly used packages drc and nlme and allows fitting nonlinear mixed effects models for automated nonlinear regression modeling. The methodology was applied to a data set including 6MWT [Formula: see text]O2 kinetics from 61...... patients with chronic obstructive pulmonary disease (disease severity stage II to IV). The mixed effects approach was compared to a traditional curve-by-curve approach. RESULTS: A six-parameter nonlinear regression model was jointly fitted to the set of [Formula: see text]O2 kinetics. Significant...
International Nuclear Information System (INIS)
Highlights: ► Indoor pollution control via photocatalytic reactors. ► Scaling-up methodology based on previously determined mechanistic kinetics. ► Radiation interchange model between catalytic walls using configuration factors. ► Modeling and experimental validation of a complex geometry photocatalytic reactor. - Abstract: A methodology for modeling photocatalytic reactors for their application in indoor air pollution control is carried out. The methodology implies, firstly, the determination of intrinsic reaction kinetics for the removal of formaldehyde. This is achieved by means of a simple geometry, continuous reactor operating under kinetic control regime and steady state. The kinetic parameters were estimated from experimental data by means of a nonlinear optimization algorithm. The second step was the application of the obtained kinetic parameters to a very different photoreactor configuration. In this case, the reactor is a corrugated wall type using nanosize TiO2 as catalyst irradiated by UV lamps that provided a spatially uniform radiation field. The radiative transfer within the reactor was modeled through a superficial emission model for the lamps, the ray tracing method and the computation of view factors. The velocity and concentration fields were evaluated by means of a commercial CFD tool (Fluent 12) where the radiation model was introduced externally. The results of the model were compared experimentally in a corrugated wall, bench scale reactor constructed in the laboratory. The overall pollutant conversion showed good agreement between model predictions and experiments, with a root mean square error less than 4%.
Feisther, Vódice Amoroz; Ulson de Souza, Antônio Augusto; Trigueros, Daniela Estelita Goes; de Mello, Josiane Maria Muneronde; de Oliveira, Déborade; Guelli Ulson de Souza, Selene M A
2015-07-01
The biodegradation kinetics of BTX compounds (benzene, toluene, and xylene) individually and as mixtures was studied using models with different levels of sophistication. To compare the performance of the unstructured models applied in this work we used experimental data obtained here and some results published in the literature. The system description was based on the material balances of key components for batch operations, where the Monod and Andrews models were applied to predict the biodegradation of individual substrates. To simulate the biodegradation kinetics of substrate mixtures, models of substrate inhibition were applied along with the Sum Kinetics with Interaction Parameters (SKIP) models, where for two-component association toluene-xylene SKIP model presented better performance and for tri-component association benzene-toluene-xylene, the uncompetitive inhibition model was better. The kinetic parameters were estimated via a global search method known as Particle Swarm Optimization (PSO). The main result of this study is that the sophisticated biodegradation kinetics of BTX mixtures can be successfully described by applying the SKIP model, with the main advantage being the consideration of the substrate interactions. PMID:25627469
Systematic construction of kinetic models from genome-scale metabolic networks.
Directory of Open Access Journals (Sweden)
Natalie J Stanford
Full Text Available The quantitative effects of environmental and genetic perturbations on metabolism can be studied in silico using kinetic models. We present a strategy for large-scale model construction based on a logical layering of data such as reaction fluxes, metabolite concentrations, and kinetic constants. The resulting models contain realistic standard rate laws and plausible parameters, adhere to the laws of thermodynamics, and reproduce a predefined steady state. These features have not been simultaneously achieved by previous workflows. We demonstrate the advantages and limitations of the workflow by translating the yeast consensus metabolic network into a kinetic model. Despite crudely selected data, the model shows realistic control behaviour, a stable dynamic, and realistic response to perturbations in extracellular glucose concentrations. The paper concludes by outlining how new data can continuously be fed into the workflow and how iterative model building can assist in directing experiments.
Wang, Weicheng
2013-11-01
A chemical kinetic model has been developed for the transient stage of the continuous countercurrent hydrolysis of triglycerides to free fatty acids and glycerol. Departure functions and group contribution methods were applied to determine the equilibrium constants of the four reversible reactions in the kinetic model. Continuous countercurrent hydrolysis of canola oil in subcritical water was conducted experimentally in a lab-scale reactor over a range of temperatures and the concentrations of all neutral components were quantified. Several of the rate constants in the model were obtained by modeling this experimental data, with the remaining determined from calculated equilibrium constants. Some reactions not included in the present, or previous, hydrolysis modeling efforts were identified from glycerolysis kinetic studies and may explain the slight discrepancy between model and experiment. The rate constants determined in this paper indicate that diglycerides in the feedstock accelerate the transition from "emulsive hydrolysis" to "rapid hydrolysis". © 2013 Elsevier Ltd.
First Results of PIC Modeling of Kinetic Alfven Wave Dissipation
Chulaki, Anna; Hesse, Michael; Zenitani, Seiji
2007-01-01
We present first results of an investigation of the kinetic damping of Alfven wave turbulence. The methodology is based on a fully electromagnetic, three-dimensional, particle in cell code. The calculation is initialized by an Alfven wave spectrum. Subsequently, a cascade develops, and damping by coupling to both ions and electrons is observed. We discuss results of these calculations, and present first estimates of damping rates and of the effects of energy transfer on ion and electron distributions. The results pertain to solar wind heating and acceleration.
Kinetic modelling of the demineralization of shrimp exoskeleton using citric acid
Alewo Opuada AMEH; Muhammed Tijani ISA; David ABUTU; Alibaba DANLAMI
2014-01-01
Citric acid was used in the demineralization of shrimp exoskeleton and the kinetics of the demineralization process was studied. Kinetic data was obtained by demineralisation using five acid concentrations (0.1, 0.2, 0.3, 0.4 and 0.5M). The obtained kinetic data were fitted to the shrinking core model for fluid particle reactions. The concentration of calcium was found to decrease with time. For all acid concentrations considered, the best predictive mechanism for the demineralization process...
Kinetics of the iron α -ɛ phase transition at high-strain rates: Experiment and model
Amadou, N.; de Resseguier, T.; Brambrink, E.; Vinci, T.; Benuzzi-Mounaix, A.; Huser, G.; Morard, G.; Guyot, F.; Miyanishi, K.; Ozaki, N.; Kodama, R.; Koenig, M.
2016-06-01
In this article, we investigate the kinetics of the iron α -ɛ transition under laser-driven ramp compression for deformation rates ranging from 3 to 9 ×107s-1 . As in previous work, we observe a plateau in the rear surface velocity profile at the transition. With increasing deformation rate the transition onset pressure raises from 11 to 25 GPa, while the plateau duration decreases. These kinetic effects are well reproduced by an Avrami-type kinetics model of nucleation and growth with a constant, nanosecond scale completion time, which suggests an isokinetic regime over the explored range of strain rates.
Gamma and MNNG mutants for bioconversion of apple distillery waste
International Nuclear Information System (INIS)
The mutation of Aspergillus niger by gamma irradiation and MNNG treatment for gaining hyperenzyme producing strains was continued. Potentially useful mutants were evaluated in fermentation tests for enhanced hydrolytic activities and also improved technological properties e.g. improved filtration. Enhanced cellulase activities (endoglucanase, FP activity, aryl-beta-glucosidase) were found. Amylolytic and pectolytic activities also increased. Trichoderma sp. was mutated by gamma rays and MNNG. Mutants were screened for their cellulolytic activities and more active mutants tested in fermentation tests. The selected A. niger and Trichoderma sp. mutants were used together in mixed culture and certain improvements of the bioconversion of apple distillery waste gained. (author). 17 refs, 3 figs, 6 tabs
Terpene bioconversion--how does its future look?
Krings, Ulrich; Berger, Ralf Guenter
2010-09-01
The usage of essential oils as such or of volatile fractions thereof is widespread in the flavor and fragrance industry to aromatize perfumery and cosmetic products, foodstuffs, and many household and pharmaceutical products. The increased market share of convenience food together with consumers' request for constant high quality and natural products have established a lasting increase in the demand for natural flavorings that cannot be satisfied by the traditional plant materials. This review summarizes selected work on terpene bioconversion/transformation and focuses on recently published papers dealing with novel strains and products, high product yields, intriguing genetic engineering approaches, and integrated bioprocesses. The future perspectives of an industrial realization of a biotechnological production of terpene-derived natural flavors are critically evaluated. PMID:20923013
Kusuma, Jeffry; Hamzah, Muhammad
2012-01-01
Electro-kinetic potential distribution model in porous medium is studied by using the boundary element method (BEM). The model generated by the potential of fluid flow in porous medium is generally known as electro-kinetic potential or streaming potential. This distribution model of electro kinetic potential is constructed using the Laplace???s as equation of seepage water. The model is doing to provide a better understand the distribution electro kinetic potential in two dimensional porous m...
Gering, Kevin L.
2013-01-01
A system includes an electrochemical cell, monitoring hardware, and a computing system. The monitoring hardware samples performance characteristics of the electrochemical cell. The computing system determines cell information from the performance characteristics. The computing system also analyzes the cell information of the electrochemical cell with a Butler-Volmer (BV) expression modified to determine exchange current density of the electrochemical cell by including kinetic performance information related to pulse-time dependence, electrode surface availability, or a combination thereof. A set of sigmoid-based expressions may be included with the modified-BV expression to determine kinetic performance as a function of pulse time. The determined exchange current density may be used with the modified-BV expression, with or without the sigmoid expressions, to analyze other characteristics of the electrochemical cell. Model parameters can be defined in terms of cell aging, making the overall kinetics model amenable to predictive estimates of cell kinetic performance along the aging timeline.
Ignatyev, Yu G
2010-01-01
A complete model of baryon production in an expanding, primordially symmetric hot Universe is constructed in the framework of general-relativistic kinetic theory. In this model specific model for a baryon is calculated and graphs of the value dependence are constructed.
Institute of Scientific and Technical Information of China (English)
Ping Ao; Lik Wee Lee; Mary E. Lidstrom; Lan Yin; Xiaomei Zhu
2008-01-01
Here we report a systematic method for constructing a large scale kinetic metabolic model and its initial application to the modeling of central metabolism of Methylobacterium extorquens AM1, a methylotrophic and environmental important bacterium. Its central metabolic network includes formaldehyde metabolism, serine cycle, citric acid cycle, pentose phosphate pathway, ghiconeogensis, PHB synthesis and acetyl-CoA conversion pathway, respiration and energy metabolism. Through a systematic and consistent procedure of finding a set of parameters in the physiological range we overcome an outstanding difficulty in large scale kinetic modeling: the requirement for a massive number of enzymatic reaction parameters. We are able to construct the kinetic model based on general biological considerations and incomplete experimental kinetic parameters. Our method consists of the following major steps: 1) using a generic enzymatic rate equation to reduce the number of enzymatic parameters to a minimum set while still preserving their characteristics; 2) using a set of steady state fluxes and metabolite concenwations in the physiological range as the expected output steady state fluxes and metabolite concentrations for the kinetic model to restrict the parametric space of enzymatic reactions; 3) choosing enzyme constants K's and K'eqs optimized for reactions under physiological concentrations, if their experimental values are unknown; 4) for models which do not cover the entire metabolic network of the organisms, designing a dynamical exchange for the coupling between the metabolism represented in the model and the rest not included.
Continuum Kinetic Modeling of the Tokamak Plasma Edge
Dorf, Mikhail
2015-11-01
The problem of edge plasma transport provides substantial challenges for analytical or numerical analysis due to (a) complex magnetic geometry including both open and closed magnetic field lines B, (b) steep radial gradients comparable to ion drift-orbit excursions, and (c) a variation in the collision mean-free path along B from long to short compared to the magnetic connection length. Here, the first 4D continuum drift-kinetic transport simulations that span the magnetic separatrix of a tokamak are presented, motivated in part by the success of continuum kinetic codes for core physics and in part by the potential for high accuracy. The calculations include fully-nonlinear Fokker-Plank collisions and electrostatic potential variations. The problem of intrinsic toroidal rotation driven by ion orbit loss is addressed in detail. The code, COGENT, developed by the Edge Simulation Laboratory collaboration, is distinguished by a fourth-order finite-volume discretization combined with mapped multiblock grid technology to handle the strong anisotropy of plasma transport and the complex magnetic X-point divertor geometry with high accuracy. Previously, successful performance of high-order algorithms has been demonstrated in a simpler closed magnetic-flux-surface geometry for the problems of neoclassical transport and collisionless relaxation of geodesic acoustic modes in a tokamak pedestal, including the effects of a strong radial electric field under H-mode conditions. Work performed for USDOE, at LLNL under contract DE-AC52-07NA27344.
Kinetic limits for pair-interaction driven master equations and biological swarm models
Carlen, Eric; Wennberg, Bernt
2011-01-01
We consider a class of stochastic processes modeling binary interactions in an N-particle system. Examples of such systems can be found in the modeling of biological swarms. They lead to the definition of a class of master equations that we call pair interaction driven master equations. We prove a propagation of chaos result for this class of master equations which generalizes Mark Kac's well know result for the Kac model in kinetic theory. We use this result to study kinetic limits for two biological swarm models. We show that propagation of chaos may be lost at large times and we exhibit an example where the invariant density is not chaotic.
Kinetic and reactor modelling of lipases catalyzed (R,S)-1-phenylethanol resolution
Chua Lee-Suana; Cheng Kian-Kaib; Lee Chew-Tinb; Mohamad-Roji Sarmidic; Ramlan Abdul-Azizc; Tang Boon-Sengd
2010-01-01
This study was focused on the development of a kinetic model and a reactor model for the enzymatic resolution of (R,S)-1-phenylethanol. The reaction progress curves catalyzed by immobilized lipases, ChiroCLEC-PC in batch stirred tank reactor were used to develop the kinetic model. The resolution followed Ping-Pong Bi-Bi mechanism with the inhibition of lauric acid, (R,S)-1-phenylethanol and water. The validity of the model was verified by fitting it to another experimental data catalyzed by i...
Temporal Variability of Oceanic Eddy Kinetic Energy: A High Resolution Model Analysis
Rieck, Jan Klaus
2014-01-01
Mesoscale variability of velocities is an important part of the global ocean circulation, as it contains more kinetic energy than the mean flow over most of the ocean. Understanding its generation, dissipation and modulation processes therefore is crucial to better understand ocean circulation in general. In this thesis, a global 1/12◦ ocean model (ORCA12) is used to study the distribution of mean surface Eddy Kinetic Energy (EKE), its seasonal cycle and possible driving mechanisms, ...
Gleeson, M. R.; Sheridan, John T.
2009-01-01
The photochemical processes present during free-radical-based holographic grating formation are examined. A kinetic model is presented, which includes, in a more nearly complete and physically realistic way, most of the major photochemical and nonlocal photopolymerization-driven diffusion effects. These effects include: (i) nonsteady-state kinetics (ii) spatially and temporally nonlocal polymer chain growth (iii) time varying photon absorption (iv) diffusion controlled viscosity effects (v) m...
International Nuclear Information System (INIS)
D.N. Zubarev's method of non-equilibrium statistical operator is applied to problems of relativistic kinetic theory. Within this method, a generalized relativistic quantum kinetic equation with collision integrals of the first and second orders in the coupling constant is derived. It is shown that this result holds valid in the case of gauge invariant theories as well. An advantage of the developed approach is exemplified by models of relativistic nuclear matter. (orig.)
Model Discrimination and Mechanistic Interpretation of Kinetic Data in Protein Aggregation Studies
Bernacki, Joseph P.; Murphy, Regina M.
2009-01-01
Given the importance of protein aggregation in amyloid diseases and in the manufacture of protein pharmaceuticals, there has been increased interest in measuring and modeling the kinetics of protein aggregation. Several groups have analyzed aggregation data quantitatively, typically measuring aggregation kinetics by following the loss of protein monomer over time and invoking a nucleated growth mechanism. Such analysis has led to mechanistic conclusions about the size and nature of the nucleu...
Rahman, Nafisur; Khan, Sumaiya
2014-01-01
Kinetic methods for accurate determination of nortriptyline hydrochloride have been described. The methods are based on the oxidation of nortriptyline hydrochloride with KMnO4 in acidic and basic media. In acidic medium, the decrease in absorbance at 525.5 nm and in basic medium, the increase in absorbance at 608.5 nm were measured as a function of time. The variables affecting the reactions were carefully investigated and optimised. Kinetic models such as initial rate, rate constant, variabl...
GEOMETRY, HEAT REMOVAL AND KINETICS SCOPING MODELS FOR HYDROGEN STORAGE SYSTEMS
Energy Technology Data Exchange (ETDEWEB)
Hardy, B
2007-11-16
It is recognized that detailed models of proposed hydrogen storage systems are essential to gain insight into the complex processes occurring during the charging and discharging processes. Such insight is an invaluable asset for both assessing the viability of a particular system and/or for improving its design. The detailed models, however, require time to develop and run. Clearly, it is much more efficient to begin a modeling effort with a good system design and to progress from that point. To facilitate this approach, it is useful to have simplified models that can quickly estimate optimal loading and discharge kinetics, effective hydrogen capacities, system dimensions and heat removal requirements. Parameters obtained from these models can then be input to the detailed models to obtain an accurate assessment of system performance that includes more complete integration of the physical processes. This report describes three scoping models that assess preliminary system design prior to invoking a more detailed finite element analysis. The three models address the kinetics, the scaling and heat removal parameters of the system, respectively. The kinetics model is used to evaluate the effect of temperature and hydrogen pressure on the loading and discharge kinetics. As part of the kinetics calculations, the model also determines the mass of stored hydrogen per mass of hydride (in a particular reference form). As such, the model can determine the optimal loading and discharge rates for a particular hydride and the maximum achievable loading (over an infinite period of time). The kinetics model developed with the Mathcad{reg_sign} solver, runs in a mater of seconds and can quickly be used to identify the optimal temperature and pressure for either the loading or discharge processes. The geometry scoping model is used to calculate the size of the system, the optimal placement of heat transfer elements, and the gravimetric and volumetric capacities for a particular
A model for lignin alteration - Part I: A kinetic reaction-network model
Payne, D.F.; Ortoleva, P.J.
2001-01-01
A new quantitative model is presented which simulates the maturation of lignin-derived sedimentary organic matter under geologic conditions. In this model, compositionally specific reactants evolve to specific intermediate and mobile products through balanced, nth order processes, by way of a network of sequential and parallel reactions. The chemical kinetic approach is based primarily on published observed structural transformations of naturally matured, lignin-derived, sedimentary organic matter. Assuming that Upper Cretaceous Williams Fork coal in the Piceance Basin is primarily lignin-derived, the model is calibrated for the Multi-Well Experiment(MWX) Site in this basin. This kind of approach may be applied to other selectively preserved chemical components of sedimentary organic matter. ?? 2001 Elsevier Science Ltd. All rights reserved.
International Nuclear Information System (INIS)
The pyrolysis of 2-picoline, investigated experimentally in our previous paper, has been successfully modeled using a 70-reaction free-radical mechanism. The mechanism includes decomposition pathways of o-pyridyl and 2-picolyl, both of which are formed through the principal initiation reactions of 2-picoline. The proposed mechanism for 2-picolyl decomposition involves the direct ring opening of the 2-picolyl radical. Further reactions of the open chain isomer of 2-picolyl resulted in the formation of the major products HCN and acetylene and the minor products 1-cyanocyclopentadiene and cyclopentadiene. Kinetic modeling confirmed the feasibility of this mechanism by predicting the observed profiles for these species. Optimizing of the heat of formation of 2-picolyl through kinetic modeling resulted in a value of 68 (± 5) kcal mol-1. This value suggests a lower level of resonance stabilization for 2-picolyl compared to benzyl. This inference is supported by the normal value of the rate constant for 2-picolyl + H recombination found by modeling to be in the range 1 x 1013 6 x 1013 cm3 mol-1 s-1. The reactant and product profiles predicted by the kinetic model were found to be very sensitive to the rate of the initiation reaction yielding methyl and o-pyridyl radicals. 43 refs., 8 figs., 3 tabs
Kumar, B Shiva; Venkateswarlu, Ch
2014-08-01
The complex nature of biological reactions in biofilm reactors often poses difficulties in analyzing such reactors experimentally. Mathematical models could be very useful for their design and analysis. However, application of biofilm reactor models to practical problems proves somewhat ineffective due to the lack of knowledge of accurate kinetic models and uncertainty in model parameters. In this work, we propose an inverse modeling approach based on tabu search (TS) to estimate the parameters of kinetic and film thickness models. TS is used to estimate these parameters as a consequence of the validation of the mathematical models of the process with the aid of measured data obtained from an experimental fixed-bed anaerobic biofilm reactor involving the treatment of pharmaceutical industry wastewater. The results evaluated for different modeling configurations of varying degrees of complexity illustrate the effectiveness of TS for accurate estimation of kinetic and film thickness model parameters of the biofilm process. The results show that the two-dimensional mathematical model with Edward kinetics (with its optimum parameters as mu(max)rho(s)/Y = 24.57, Ks = 1.352 and Ki = 102.36) and three-parameter film thickness expression (with its estimated parameters as a = 0.289 x 10(-5), b = 1.55 x 10(-4) and c = 15.2 x 10(-6)) better describes the biofilm reactor treating the industry wastewater. PMID:25306783
Emo, Jonathan; Pareige, Cristelle; Saillet, Sébastien; Domain, Christophe; Pareige, Philippe
2014-08-01
This paper presents the first simulations of the kinetics of spinodal decomposition and G-phase precipitation occurring in ferrite of duplex stainless steels. The kinetics was simulated using a simple but effective atomic kinetic Monte Carlo model in a ternary alloy. The simulations reproduced the α/α‧ spinodal structure with precipitates at the α/α‧ interface. The comparison of simulated results with experiments shows that the simulations quantitatively reproduce the kinetics of phase transformation and the synergy observed experimentally between the spinodal decomposition and G-phase precipitation. By following the vacancy pathway, we show that the coarsening of G-phase precipitates proceeds via diffusion along the α/α‧ interfaces. The simulations made it possible to explain the origin of the kinetic synergy between spinodal decomposition and G-phase precipitation.
Kinetic Modeling of Plasma Methane Conversion Using Gliding Arc
Institute of Scientific and Technical Information of China (English)
Antonius Indarto; Jae-Wook Choi; Hwaung Lee; Hyung Keun Song
2005-01-01
Plasma methane (CH4) conversion in gliding arc discharge was examined. The result data of experiments regarding the performance of gliding arc discharge were presented in this paper. A simulation which is consisted some chemical kinetic mechanisms has been provided to analyze and describe the plasma process. The effect of total gas flow rate and input frequency refers to power consumption have been studied to evaluate the performance of gliding arc plasma system and the reaction mechanism of decomposition.Experiment results indicated that the maximum conversion of CH4 reached 50% at the total gas flow rate of 1 L/min. The plasma reaction was occurred at the atmospheric pressure and the main products were C (solid), hydrogen, and acetylene (C2H2). The plasma reaction of methane conversion was exothermic reaction which increased the product stream temperature around 30-50 ℃.
Kinetic Monte Carlo modelling of neutron irradiation damage in iron
Energy Technology Data Exchange (ETDEWEB)
Gamez, L. [Instituto de Fusion Nuclear, UPM, Madrid (Spain); Departamento de Fisica Aplicada, ETSII, UPM, Madrid (Spain)], E-mail: linarejos.gamez@upm.es; Martinez, E. [Instituto de Fusion Nuclear, UPM, Madrid (Spain); Lawrence Livermore National Laboratory, LLNL, CA 94550 (United States); Perlado, J.M.; Cepas, P. [Instituto de Fusion Nuclear, UPM, Madrid (Spain); Caturla, M.J. [Departamento de Fisica Aplicada, Universidad de Alicante, Alicante (Spain); Victoria, M. [Instituto de Fusion Nuclear, UPM, Madrid (Spain); Marian, J. [Lawrence Livermore National Laboratory, LLNL, CA 94550 (United States); Arevalo, C. [Instituto de Fusion Nuclear, UPM, Madrid (Spain); Hernandez, M.; Gomez, D. [CIEMAT, Madrid (Spain)
2007-10-15
Ferritic steels (FeCr based alloys) are key materials needed to fulfill the requirements expected in future nuclear fusion facilities, both for magnetic and inertial confinement, and advanced fission reactors (GIV) and transmutation systems. Research in such field is actually a critical aspect in the European research program and abroad. Experimental and multiscale simulation methodologies are going hand by hand in increasing the knowledge of materials performance. At DENIM, it is progressing in some specific part of the well-linked simulation methodology both for defects energetics and diffusion, and for dislocation dynamics. In this study, results obtained from kinetic Monte Carlo simulations of neutron irradiated Fe under different conditions are presented, using modified ad hoc parameters. A significant agreement with experimental measurements has been found for some of the parameterization and mechanisms considered. The results of these simulations are discussed and compared with previous calculations.
Explicit equilibria in a kinetic model of gambling
Bassetti, F.; Toscani, G.
2010-06-01
We introduce and discuss a nonlinear kinetic equation of Boltzmann type which describes the evolution of wealth in a pure gambling process, where the entire sum of wealths of two agents is up for gambling, and randomly shared between the agents. For this equation the analytical form of the steady states is found for various realizations of the random fraction of the sum which is shared to the agents. Among others, the exponential distribution appears as steady state in case of a uniformly distributed random fraction, while Gamma distribution appears for a random fraction which is Beta distributed. The case in which the gambling game is only conservative-in-the-mean is shown to lead to an explicit heavy tailed distribution.
A dynamic void growth model governed by dislocation kinetics
Wilkerson, J. W.; Ramesh, K. T.
2014-10-01
Here we examine the role of dislocation kinetics and substructure evolution on the dynamic growth of voids under very high strain rates, and develop a methodology for accounting for these effects in a computationally efficient manner. In particular, we account for the combined effects of relativistic dislocation drag and an evolving mobile dislocation density on the dynamics of void growth. We compare these effects to the constraints imposed by micro-inertia and discuss the conditions under which each mechanism governs the rate of void growth. The consequences of these constraints may be seen in a number of experimental observations associated with dynamic tensile failure, including the extreme rate-sensitivity of spall strength observed in laser shock experiments, an apparent anomalous temperate dependence of spall strength, and some particular features of void size distributions on spall surfaces.
Energy Technology Data Exchange (ETDEWEB)
Njikam, Eloh, E-mail: ennjikam@alaska.edu [Department of Civil and Environmental Engineering, University of Alaska Fairbanks, P.O. Box 755900, Fairbanks, AK 99775 (United States); Schiewer, Silke, E-mail: sschiewer@alaska.edu [Department of Civil and Environmental Engineering, University of Alaska Fairbanks, P.O. Box 755900, Fairbanks, AK 99775 (United States)
2012-04-30
Graphical abstract: Cadmium was completely and quickly desorbed from grapefruit peels using 0.01 M HNO{sub 3}. The kinetics followed a novel 1st or 2nd order kinetic model, related to the remaining metal bound as the rate-determining reactant concentration. For 0.001 M HNO{sub 3}, desorption was incomplete and the model fit less perfect. Highlights: Black-Right-Pointing-Pointer Metal desorption was over 90% complete within 50 min for most desorbents. Black-Right-Pointing-Pointer Models for biosorbent desorption kinetics were developed. Black-Right-Pointing-Pointer Desorption kinetics best fit a novel first-order model related to remaining metal bound. Black-Right-Pointing-Pointer Cd uptake after desorption by HNO{sub 3} was similar to the original uptake. Black-Right-Pointing-Pointer The optimal desorbent was 0.1 or 0.01 M acid, being fast, efficient and cheap. - Abstract: Citrus peel biosorbents are efficient in removing heavy metals from wastewater. Heavy metal recovery and sorbent regeneration are important for the financial competitiveness of biosorption with other processes. The desorbing agents HNO{sub 3}, NaNO{sub 3}, Ca(NO{sub 3}){sub 2}, EDTA, S, S-EDDS, and Na-Citrate were studied at different concentrations to optimize cadmium elution from orange or grapefruit peels. In most cases, desorption was fast, being over 90% complete within 50 min. However sodium nitrate and 0.001 M nitric acid were less efficient. Several new models for desorption kinetics were developed. While zero-, first- and second-order kinetics are commonly applied for modeling adsorption kinetics, the present study adapts these models to describe desorption kinetics. The proposed models relate to the number of metal-filled binding sites as the rate-determining reactant concentration. A model based on first order kinetics with respect to the remaining metal bound performed best. Cd bound in subsequent adsorption after desorption was similar to the original amount bound for desorption by
International Nuclear Information System (INIS)
Graphical abstract: Cadmium was completely and quickly desorbed from grapefruit peels using 0.01 M HNO3. The kinetics followed a novel 1st or 2nd order kinetic model, related to the remaining metal bound as the rate-determining reactant concentration. For 0.001 M HNO3, desorption was incomplete and the model fit less perfect. Highlights: ► Metal desorption was over 90% complete within 50 min for most desorbents. ► Models for biosorbent desorption kinetics were developed. ► Desorption kinetics best fit a novel first-order model related to remaining metal bound. ► Cd uptake after desorption by HNO3 was similar to the original uptake. ► The optimal desorbent was 0.1 or 0.01 M acid, being fast, efficient and cheap. - Abstract: Citrus peel biosorbents are efficient in removing heavy metals from wastewater. Heavy metal recovery and sorbent regeneration are important for the financial competitiveness of biosorption with other processes. The desorbing agents HNO3, NaNO3, Ca(NO3)2, EDTA, S, S-EDDS, and Na-Citrate were studied at different concentrations to optimize cadmium elution from orange or grapefruit peels. In most cases, desorption was fast, being over 90% complete within 50 min. However sodium nitrate and 0.001 M nitric acid were less efficient. Several new models for desorption kinetics were developed. While zero-, first- and second-order kinetics are commonly applied for modeling adsorption kinetics, the present study adapts these models to describe desorption kinetics. The proposed models relate to the number of metal-filled binding sites as the rate-determining reactant concentration. A model based on first order kinetics with respect to the remaining metal bound performed best. Cd bound in subsequent adsorption after desorption was similar to the original amount bound for desorption by nitric acid, but considerably lower for calcium nitrate as the desorbent. While complexing agents were effective desorbents, their cost is higher than that of common
A model for precipitation kinetics and hardening in Al-Cu-Mg alloys
I N Khan; Starink, M.J.; Yan, J.L.
2008-01-01
A physically-based numerical model is developed to predict the microstructural evolution and strengthening in Al Cu Mg alloys during isothermal treatments. The modelling of the formation kinetics of the precipitates is based on the Kampmann and Wagner model. The strengthening by the shearable Cu:Mg co clusters is modelled on the basis of modulus strengthening mechanism and the strengthening by the non-shearable S phase precipitates is based on the Orowan looping mechanism. The model predictio...
Kinetic modelling of anaerobic hydrolysis of solid wastes, including disintegration processes
Energy Technology Data Exchange (ETDEWEB)
García-Gen, Santiago [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Sousbie, Philippe; Rangaraj, Ganesh [INRA, UR50, Laboratoire de Biotechnologie de l’Environnement, Avenue des Etangs, Narbonne F-11100 (France); Lema, Juan M. [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Rodríguez, Jorge, E-mail: jrodriguez@masdar.ac.ae [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Institute Centre for Water and Environment (iWater), Masdar Institute of Science and Technology, PO Box 54224 Abu Dhabi (United Arab Emirates); Steyer, Jean-Philippe; Torrijos, Michel [INRA, UR50, Laboratoire de Biotechnologie de l’Environnement, Avenue des Etangs, Narbonne F-11100 (France)
2015-01-15
Highlights: • Fractionation of solid wastes into readily and slowly biodegradable fractions. • Kinetic coefficients estimation from mono-digestion batch assays. • Validation of kinetic coefficients with a co-digestion continuous experiment. • Simulation of batch and continuous experiments with an ADM1-based model. - Abstract: A methodology to estimate disintegration and hydrolysis kinetic parameters of solid wastes and validate an ADM1-based anaerobic co-digestion model is presented. Kinetic parameters of the model were calibrated from batch reactor experiments treating individually fruit and vegetable wastes (among other residues) following a new protocol for batch tests. In addition, decoupled disintegration kinetics for readily and slowly biodegradable fractions of solid wastes was considered. Calibrated parameters from batch assays of individual substrates were used to validate the model for a semi-continuous co-digestion operation treating simultaneously 5 fruit and vegetable wastes. The semi-continuous experiment was carried out in a lab-scale CSTR reactor for 15 weeks at organic loading rate ranging between 2.0 and 4.7 g VS/L d. The model (built in Matlab/Simulink) fit to a large extent the experimental results in both batch and semi-continuous mode and served as a powerful tool to simulate the digestion or co-digestion of solid wastes.
Mathematical Model of Sorption Kinetics of Crude Oil by Rubber Particles from Scrap Tyres
Directory of Open Access Journals (Sweden)
Felix A. AISIEN
2011-06-01
Full Text Available This paper present an insight into how rubber particles from scrap tyres can be utilized to clean up oil spillages as well as how the process of sorption of crude oil by rubber particles can be stimulated based on sorption kinetics. Crude oil sorption tests using recycled rubber particles (a model absorbent were designed for investigating crude oil concentration profiles. The model based on a linear driving force (LDF was developed using a set of experimental data and multiple regression analysis. The crude oil sorption performance tests were conducted under various operating conditions by varying parameters such as rubber particle size and absorption temperature. The predictive capacity of the kinetic model was evaluated under conditions significantly different from those that have already been measured. The experimental results obtained previously were correlated with the first order sorption kinetics model developed. The results showed that the first order kinetics model accurately correlate the experimental data generated. Also, satisfactory results were obtained from simulation of other operating conditions; hence the crude oil sorption kinetics is first order.
Comparison of the kinetics of different Markov models for ligand binding under varying conditions
Martini, Johannes W. R.; Habeck, Michael
2015-03-01
We recently derived a Markov model for macromolecular ligand binding dynamics from few physical assumptions and showed that its stationary distribution is the grand canonical ensemble [J. W. R. Martini, M. Habeck, and M. Schlather, J. Math. Chem. 52, 665 (2014)]. The transition probabilities of the proposed Markov process define a particular Glauber dynamics and have some similarity to the Metropolis-Hastings algorithm. Here, we illustrate that this model is the stochastic analog of (pseudo) rate equations and the corresponding system of differential equations. Moreover, it can be viewed as a limiting case of general stochastic simulations of chemical kinetics. Thus, the model links stochastic and deterministic approaches as well as kinetics and equilibrium described by the grand canonical ensemble. We demonstrate that the family of transition matrices of our model, parameterized by temperature and ligand activity, generates ligand binding kinetics that respond to changes in these parameters in a qualitatively similar way as experimentally observed kinetics. In contrast, neither the Metropolis-Hastings algorithm nor the Glauber heat bath reflects changes in the external conditions correctly. Both converge rapidly to the stationary distribution, which is advantageous when the major interest is in the equilibrium state, but fail to describe the kinetics of ligand binding realistically. To simulate cellular processes that involve the reversible stochastic binding of multiple factors, our pseudo rate equation model should therefore be preferred to the Metropolis-Hastings algorithm and the Glauber heat bath, if the stationary distribution is not of only interest.
Kinetic modelling of anaerobic hydrolysis of solid wastes, including disintegration processes
International Nuclear Information System (INIS)
Highlights: • Fractionation of solid wastes into readily and slowly biodegradable fractions. • Kinetic coefficients estimation from mono-digestion batch assays. • Validation of kinetic coefficients with a co-digestion continuous experiment. • Simulation of batch and continuous experiments with an ADM1-based model. - Abstract: A methodology to estimate disintegration and hydrolysis kinetic parameters of solid wastes and validate an ADM1-based anaerobic co-digestion model is presented. Kinetic parameters of the model were calibrated from batch reactor experiments treating individually fruit and vegetable wastes (among other residues) following a new protocol for batch tests. In addition, decoupled disintegration kinetics for readily and slowly biodegradable fractions of solid wastes was considered. Calibrated parameters from batch assays of individual substrates were used to validate the model for a semi-continuous co-digestion operation treating simultaneously 5 fruit and vegetable wastes. The semi-continuous experiment was carried out in a lab-scale CSTR reactor for 15 weeks at organic loading rate ranging between 2.0 and 4.7 g VS/L d. The model (built in Matlab/Simulink) fit to a large extent the experimental results in both batch and semi-continuous mode and served as a powerful tool to simulate the digestion or co-digestion of solid wastes
Comparison of the kinetics of different Markov models for ligand binding under varying conditions
International Nuclear Information System (INIS)
We recently derived a Markov model for macromolecular ligand binding dynamics from few physical assumptions and showed that its stationary distribution is the grand canonical ensemble [J. W. R. Martini, M. Habeck, and M. Schlather, J. Math. Chem. 52, 665 (2014)]. The transition probabilities of the proposed Markov process define a particular Glauber dynamics and have some similarity to the Metropolis-Hastings algorithm. Here, we illustrate that this model is the stochastic analog of (pseudo) rate equations and the corresponding system of differential equations. Moreover, it can be viewed as a limiting case of general stochastic simulations of chemical kinetics. Thus, the model links stochastic and deterministic approaches as well as kinetics and equilibrium described by the grand canonical ensemble. We demonstrate that the family of transition matrices of our model, parameterized by temperature and ligand activity, generates ligand binding kinetics that respond to changes in these parameters in a qualitatively similar way as experimentally observed kinetics. In contrast, neither the Metropolis-Hastings algorithm nor the Glauber heat bath reflects changes in the external conditions correctly. Both converge rapidly to the stationary distribution, which is advantageous when the major interest is in the equilibrium state, but fail to describe the kinetics of ligand binding realistically. To simulate cellular processes that involve the reversible stochastic binding of multiple factors, our pseudo rate equation model should therefore be preferred to the Metropolis-Hastings algorithm and the Glauber heat bath, if the stationary distribution is not of only interest
Temperature measurements by oh lif and chemiluminescence kinetic modeling for ethanol flames
Directory of Open Access Journals (Sweden)
Carla S. T. Marques
2009-01-01
Full Text Available OH LIF-thermometry was applied to premixed ethanol flames at atmospheric pressure in a burner for three flame conditions. Flame temperatures were simulated from energy equation with PREMIX code of CHEMKIN software package for comparison. A kinetic modeling based on a model validated through chemiluminescence measurements and on a set of reactions for nitrogen chemistry was evaluated. Marinov's mechanism was also tested. Sensitivity analysis was performed for fuel-rich flame condition with Φ = 1.34. Simulated temperatures from both reaction mechanisms evaluated were higher than experimental values. However, the proposed kinetic modeling resulted in temperature profiles qualitatively very close to the experimental.
Model-fitting approach to kinetic analysis of non-isothermal oxidation of molybdenite
International Nuclear Information System (INIS)
The kinetics of molybdenite oxidation was studied by non-isothermal TGA-DTA with heating rate 5degC.min-1. The model-fitting kinetic approach applied to TGA data. The Coats-Redfern method used of model fitting. The popular model-fitting gives excellent fit non-isothermal data in chemically controlled regime. The apparent activation energy was determined to be about 34.2 kcalmol-1 With pre-exponential factor about 108 sec-1 for extent of reaction less than 0.5
Kinetic limits for pair-interaction driven master equations and biological swarm models
Carlen, Eric; Degond, Pierre; Wennberg, Bernt
2011-01-01
We consider a class of stochastic processes modeling binary interactions in an N-particle system. Examples of such systems can be found in the modeling of biological swarms. They lead to the definition of a class of master equations that we call pair interaction driven master equations. We prove a propagation of chaos result for this class of master equations which generalizes Mark Kac's well know result for the Kac model in kinetic theory. We use this result to study kinetic limits for two b...
Mathematical modelling of thermal and kinetic phenomena in electron-beam technologies
Knyazeva, A. G.; Pobol, I. L.; Demidov, V. N.
2016-07-01
The article presents a scheme for constructing models using kinetic laws for additional parameters. The work describes the example of the model of electro-beam treatment of a material with a coating. The study uses the simple kinetic law for powder layer evolution due to shrinkage. The model takes into account the melting of powder layer and substrate. The numerical solution gives the temperature field, evolution of the molten pool, the heat affected zone and the surface relief for different moments of time. The results depend on the treatment rate and electron beam energy.
Experimental and kinetic modeling study of C2H4 oxidation at high pressure
DEFF Research Database (Denmark)
Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Alzueta, Maria;
2009-01-01
A detailed chemical kinetic model for oxidation of C2H4 in the intermediate temperature range and high pressure has been developed and validated experimentally. New ab initio calculations and RRKM analysis of the important C2H3 + O-2 reaction was used to obtain rate coefficients over a wide range...... bar, varying the reaction stoichiometry from very lean to fuel-rich conditions. Model predictions are generally satisfactory. The governing reaction mechanisms are outlined based on calculations with the kinetic model. Under the investigated conditions the oxidation pathways for C2H4 are more complex...
Systematic identification of crystallization kinetics within a generic modelling framework
DEFF Research Database (Denmark)
Abdul Samad, Noor Asma Fazli Bin; Meisler, Kresten Troelstrup; Gernaey, Krist; von Solms, Nicolas; Gani, Rafiqul
A systematic development of constitutive models within a generic modelling framework has been developed for use in design, analysis and simulation of crystallization operations. The framework contains a tool for model identification connected with a generic crystallizer modelling tool-box, a tool...
Parameter Estimates in Differential Equation Models for Chemical Kinetics
Winkel, Brian
2011-01-01
We discuss the need for devoting time in differential equations courses to modelling and the completion of the modelling process with efforts to estimate the parameters in the models using data. We estimate the parameters present in several differential equation models of chemical reactions of order n, where n = 0, 1, 2, and apply more general…
Kong, H.; Wang, M.; Venema, K.; Maathuis, A.; Heijden, R. van der; Greef, J. van der; Xu, G.; Hankemeier, T.
2009-01-01
A high-performance liquid chromatography-high resolution Fourier transform ion cyclotron resonance mass spectrometry (HPLC-FTICR-MS) method was developed to investigate the metabolism of ginsenosides in in vitro models of the gastro-intestinal tract. The metabolites were identified by high-resolutio
Directory of Open Access Journals (Sweden)
L. R. Vottero
2000-03-01
Full Text Available The present work analyzes the solvent effects upon the solvatochromic response models for a set of chemical probes and the kinetic response models for an aromatic nucleophilic substitution reaction, in binary mixtures in which both pure components are able to form intersolvent complexes by hydrogen bonding.
A kinetic model for iron based mineral matter transformations in coal combustion environment
Energy Technology Data Exchange (ETDEWEB)
Bozic, O.; Leithner, R. [Technische Univ., Braunschweig (Germany). Inst. fuer Waerme und Brennstofftechnik
1997-12-31
It is a preliminary report about the developement of a kinetic model for describing transformations of pyrite, hematite and ironcarbonate in ash particle under conditions of high temperature and oxidizing/reducing environment. The model also includes, in presence of other oxide components as CaO, MgO and Al{sub 2}O{sub 3} in the ash particle and under condition of reducing environment, transformations in calciumferrit, magnesioferrit and hercynit respectively. In this phase of the model development, connections between ironoxide and silicate complex are considered through isolated examples (for ex. fayalite). In the course of transformation of mentioned mineral components different processes occur: chemical reactions (exothermic or endothermic), diffusion (surface-, volume- or Knudsen-diffusion), phase change/transformation (melting, amorph solidification, cristallization, decomposition) which model takes in consideration. The mathematical model includes a system of equations for transformations of 15 solid ash components. Existing literature data on transformations of mineral components into ash were used to establish the basis for this kinetic model. The program determines the process type and kinetic rate and calculates the change of mass of every component as function of time and temperature. The whole process is not stationary and occurs under conditions far from thermochemical equilibrium (with exception of components under extremely fast kinetics). For that reasons the models, which calculate the composition by minimising Gibbs free energy cannot be applied. So, for determining temperature of every particle the heat balance equation with extended definition of source terms was included in the model. (orig.)
Predicting microbial growth kinetics with the use of genetic circuit models
Koutinas, M.; Kiparissides, A.; Lorenzo, de V.; Martins Dos Santos, V.A.P.; Pistikopoulos, E.N.; Mantalaris, A.
2011-01-01
A novel modeling approach for the description of bioprocesses is proposed, linking microbial growth kinetics to gene regulation. An example is given with the development and experimental validation of a dynamic mathematical model of the TOL plasmid of Pseudomonas putida mt-2, which is used for the m
A new hybrid kinetic electron model for full-f gyrokinetic simulations
Idomura, Y.
2016-05-01
A new hybrid kinetic electron model is developed for electrostatic full-f gyrokinetic simulations of the ion temperature gradient driven trapped electron mode (ITG-TEM) turbulence at the ion scale. In the model, a full kinetic electron model is applied to the full-f gyrokinetic equation, the multi-species linear Fokker-Planck collision operator, and an axisymmetric part of the gyrokinetic Poisson equation, while in a non-axisymmetric part of the gyrokinetic Poisson equation, turbulent fluctuations are determined only by kinetic trapped electrons responses. By using this approach, the so-called ωH mode is avoided with keeping important physics such as the ITG-TEM, the neoclassical transport, the ambipolar condition, and particle trapping and detrapping processes. The model enables full-f gyrokinetic simulations of ITG-TEM turbulence with a reasonable computational cost. Comparisons between flux driven ITG turbulence simulations with kinetic and adiabatic electrons are presented. Although the similar ion temperature gradients with nonlinear upshift from linear critical gradients are sustained in quasi-steady states, parallel flows and radial electric fields are qualitatively different with kinetic electrons.
An optimization approach to kinetic model reduction for combustion chemistry
Lebiedz, Dirk
2013-01-01
Model reduction methods are relevant when the computation time of a full convection-diffusion-reaction simulation based on detailed chemical reaction mechanisms is too large. In this article, we review a model reduction approach based on optimization of trajectories and show its applicability to realistic combustion models. As most model reduction methods, it identifies points on a slow invariant manifold based on time scale separation in the dynamics of the reaction system. The numerical approximation of points on the manifold is achieved by solving a semi-infinite optimization problem, where the dynamics enter the problem as constraints. The proof of existence of a solution for an arbitrarily chosen dimension of the reduced model (slow manifold) is extended to the case of realistic combustion models including thermochemistry by considering the properties of proper maps. The model reduction approach is finally applied to three models based on realistic reaction mechanisms: 1. ozone decomposition as a small t...
Carbone, Francesco; El, Gennady
2015-01-01
We undertake a detailed comparison of the results of direct numerical simulations of the integrable soliton gas dynamics with the analytical predictions inferred from the exact solutions of the relevant kinetic equation for solitons. We use the KdV soliton gas as a simplest analytically accessible model yielding major insight into the general properties of soliton gases in integrable systems. Two model problems are considered: (i) the propagation of a `trial' soliton through a one-component `cold' soliton gas consisting of randomly distributed solitons of approximately the same amplitude; and (ii) collision of two cold soliton gases of different amplitudes (soliton gas shock tube problem) leading to the formation of an incoherend dispersive shock wave. In both cases excellent agreement is observed between the analytical predictions of the soliton gas kinetics and the direct numerical simulations. Our results confirm relevance of the kinetic equation for solitons as a quantitatively accurate model for macrosco...
Application of artificial neural networks to infer subcriticality level through kinetic models - 173
International Nuclear Information System (INIS)
The paper presents some recent advances in the study of the inverse kinetics for subcritical systems. A neural-based approach is adopted to predict the reactivity of the multiplying medium through the analysis of the reactor response to a source pulse. An artificial neural network is designed to infer the subcriticality level through the analysis of power evolution. The training set is computed using an approximate model and its performances are then tested directly on experimental measures, here simulated through a detailed space-energy kinetic model. In order to improve the accuracy of the reactivity estimation, various strategies are proposed and compared, including a multi-transient inversion and the use of different kinetic models for the training. The issue of robustness of the inversion scheme to experimental noise is also addressed (authors)
Mean kinetic energy budget of wakes within an array of model wind turbines and porous discs
Cal, Raúl Bayoán; Camp, Elizabeth
2015-11-01
Wind turbines are often modeled as porous actuator discs within computational studies. In this wind tunnel study, stereo particle image velocimetry (SPIV) is used to characterize the wakes within a 4 ×3 model wind turbine array and an analogous array of porous disks. The SPIV measurements are performed upstream between - 2 . 9 <= x / D <= - 0 . 3 and downstream between 0 . 7 <= x / D <= 5 . 6 of the center turbine in the fourth row. To provide context, the similarities and differences in the flow fields as well as the mean and turbulent stresses are found. The primary analysis revolves around the mean kinetic energy budget in the wakes for both cases, model turbines and discs, obtained by the computation of mean kinetic energy, production of turbulence and flux of kinetic energy as these are equivalent to a measure of extracted power.
DEFF Research Database (Denmark)
Jødal, Lars; Hansen, Søren B; Jensen, Svend B
2016-01-01
INTRODUCTION: An important issue in multitracer studies is the separation of signals from the different radiotracers. This is especially the case when an early tracer has a long physical half-life and kinetic modelling has to be performed, because the early tracer can confer a long-lived contamin......INTRODUCTION: An important issue in multitracer studies is the separation of signals from the different radiotracers. This is especially the case when an early tracer has a long physical half-life and kinetic modelling has to be performed, because the early tracer can confer a long-lived...... contaminating background not only to images but also to a measured input function derived from blood samples. In this study, we examined data from a sequential multitracer infection study involving In (t1/2=2.8 days), investigating the influence on gamma counting of blood samples and on the kinetic modelling of...
Evaluation of rate law approximations in bottom-up kinetic models of metabolism
DEFF Research Database (Denmark)
Du, Bin; Zielinski, Daniel C.; Kavvas, Erol S.;
2016-01-01
Background: The mechanistic description of enzyme kinetics in a dynamic model of metabolism requires specifying the numerical values of a large number of kinetic parameters. The parameterization challenge is often addressed through the use of simplifying approximations to form reaction rate laws...... with reduced numbers of parameters. Whether such simplified models can reproduce dynamic characteristics of the full system is an important question. Results: In this work, we compared the local transient response properties of dynamic models constructed using rate laws with varying levels of...... approximation. These approximate rate laws were: 1) a Michaelis-Menten rate law with measured enzyme parameters, 2) a Michaelis-Menten rate law with approximated parameters, using the convenience kinetics convention, 3) a thermodynamic rate law resulting from a metabolite saturation assumption, and 4) a pure...
Fokker Planck kinetic modeling of suprathermal alpha-particles in a fusion plasma
Peigney, Benjamin-Edouard; Tikhonchuk, Vladimir
2014-01-01
We present an ion kinetic model describing the ignition and burn of the deuterium-tritium fuel of inertial fusion targets. The analysis of the underlying physical model enables us to develop efficient numerical methods to simulate the creation, transport and collisional relaxation of fusion reaction products (alpha-particles) at a kinetic level. A two-energy-scale approach leads to a self-consistent modeling of the coupling between suprathermal alpha-particles and the thermal bulk of the imploding plasma. This method provides an accurate numerical treatment of energy deposition and transport processes involving suprathermal particles. The numerical tools presented here are validated against known analytical results. This enables us to investigate the potential role of ion kinetic effects on the physics of ignition and thermonuclear burn in inertial confinement fusion schemes.
International Nuclear Information System (INIS)
ROI method used in Ga-68 EDTA PET dynamic study for quantitative determination of brain tumor BBB permeability assumes that the tumor is homogeneous in terms of Ga-68 EDTA kinetics, even though it is known to be highly heterogeneous. It is desirable to examine regions of different kinetics separately. In this study, we have developed an efficient and effective method to separate tissue regions of different Ga-68 EDTA kinetics. The method uses a two-compartment model to extract three principal component factors (vascular component, fast and slow components) from whole-tumor kinetics by model fitting, then each pixel kinetics in the tumor was expressed in terms of these factors by least-square regression to provide factor images. The whole tumor was separated into two regions - one with mainly fast kinetics and one with slow kinetics. The two regions have markedly different uptake and clearance rate. This method has combined the advantage of statistical factor analysis and modeling approach
Kinetic modelling of runaway electron avalanches in tokamak plasmas
Nilsson, E; Peysson, Y; Granetz, R S; Saint-Laurent, F; Vlainic, M
2015-01-01
Runaway electrons (REs) can be generated in tokamak plasmas if the accelerating force from the toroidal electric field exceeds the collisional drag force due to Coulomb collisions with the background plasma. In ITER, disruptions are expected to generate REs mainly through knock-on collisions, where enough momentum can be transferred from existing runaways to slow electrons to transport the latter beyond a critical momentum, setting off an avalanche of REs. Since knock-on runaways are usually scattered off with a significant perpendicular component of the momentum with respect to the local magnetic field direction, these particles are highly magnetized. Consequently, the momentum dynamics require a full 3-D kinetic description, since these electrons are highly sensitive to the magnetic non-uniformity of a toroidal configuration. A bounce-averaged knock-on source term is derived. The generation of REs from the combined effect of Dreicer mechanism and knock-on collision process is studied with the code LUKE, a s...
Fuzzy Stochastic Petri Nets for Modeling Biological Systems with Uncertain Kinetic Parameters.
Liu, Fei; Heiner, Monika; Yang, Ming
2016-01-01
Stochastic Petri nets (SPNs) have been widely used to model randomness which is an inherent feature of biological systems. However, for many biological systems, some kinetic parameters may be uncertain due to incomplete, vague or missing kinetic data (often called fuzzy uncertainty), or naturally vary, e.g., between different individuals, experimental conditions, etc. (often called variability), which has prevented a wider application of SPNs that require accurate parameters. Considering the strength of fuzzy sets to deal with uncertain information, we apply a specific type of stochastic Petri nets, fuzzy stochastic Petri nets (FSPNs), to model and analyze biological systems with uncertain kinetic parameters. FSPNs combine SPNs and fuzzy sets, thereby taking into account both randomness and fuzziness of biological systems. For a biological system, SPNs model the randomness, while fuzzy sets model kinetic parameters with fuzzy uncertainty or variability by associating each parameter with a fuzzy number instead of a crisp real value. We introduce a simulation-based analysis method for FSPNs to explore the uncertainties of outputs resulting from the uncertainties associated with input parameters, which works equally well for bounded and unbounded models. We illustrate our approach using a yeast polarization model having an infinite state space, which shows the appropriateness of FSPNs in combination with simulation-based analysis for modeling and analyzing biological systems with uncertain information. PMID:26910830
Systematic identification of crystallization kinetics within a generic modelling framework
DEFF Research Database (Denmark)
Abdul Samad, Noor Asma Fazli Bin; Meisler, Kresten Troelstrup; Gernaey, Krist;
2012-01-01
A systematic development of constitutive models within a generic modelling framework has been developed for use in design, analysis and simulation of crystallization operations. The framework contains a tool for model identification connected with a generic crystallizer modelling tool-box, a tool...... crystallization data. Application of the systematic framework is highlighted through a sucrose crystallization case study, for which the parameters for nucleation and crystal growth are first estimated from the available measured data and are then applied to study the crystallization operation....... for data handling and translation as well as model application features. Through this framework it is possible, for a wide range of crystallization processes, to generate the necessary problem-system specific models; to identify the parameters for constitutive models; and to handle or translate raw...
Numerical Solution of Fractional Neutron Point Kinetics Model in Nuclear Reactor
Nowak Tomasz Karol; Duzinkiewicz Kazimierz; Piotrowski Robert
2014-01-01
This paper presents results concerning solutions of the fractional neutron point kinetics model for a nuclear reactor. Proposed model consists of a bilinear system of fractional and ordinary differential equations. Three methods to solve the model are presented and compared. The first one entails application of discrete Grünwald-Letnikov definition of the fractional derivative in the model. Second involves building an analog scheme in the FOMCON Toolbox in MATLAB environment. Third is the met...
Effects of different per translational kinetics on the dynamics of a core circadian clock model.
Directory of Open Access Journals (Sweden)
Paula S Nieto
Full Text Available Living beings display self-sustained daily rhythms in multiple biological processes, which persist in the absence of external cues since they are generated by endogenous circadian clocks. The period (per gene is a central player within the core molecular mechanism for keeping circadian time in most animals. Recently, the modulation PER translation has been reported, both in mammals and flies, suggesting that translational regulation of clock components is important for the proper clock gene expression and molecular clock performance. Because translational regulation ultimately implies changes in the kinetics of translation and, therefore, in the circadian clock dynamics, we sought to study how and to what extent the molecular clock dynamics is affected by the kinetics of PER translation. With this objective, we used a minimal mathematical model of the molecular circadian clock to qualitatively characterize the dynamical changes derived from kinetically different PER translational mechanisms. We found that the emergence of self-sustained oscillations with characteristic period, amplitude, and phase lag (time delays between per mRNA and protein expression depends on the kinetic parameters related to PER translation. Interestingly, under certain conditions, a PER translation mechanism with saturable kinetics introduces longer time delays than a mechanism ruled by a first-order kinetics. In addition, the kinetic laws of PER translation significantly changed the sensitivity of our model to parameters related to the synthesis and degradation of per mRNA and PER degradation. Lastly, we found a set of parameters, with realistic values, for which our model reproduces some experimental results reported recently for Drosophila melanogaster and we present some predictions derived from our analysis.
Directory of Open Access Journals (Sweden)
W. Lee Childers, PhD, CP
2015-01-01
Full Text Available People with amputation move asymmetrically with regard to kinematics (joint angles and kinetics (joint forces and moments. Clinicians have traditionally sought to minimize kinematic asymmetries, assuming kinetic asymmetries would also be minimized. A cycling model evaluated locomotor asymmetries. Eight individuals with unilateral transtibial amputation pedaled with 172 mm-length crank arms on both sides (control condition and with the crank arm length shortened to 162 mm on the amputated side (CRANK condition. Pedaling kinetics and limb kinematics were recorded. Joint kinetics, joint angles (mean and range of motion [ROM], and pedaling asymmetries were calculated from force pedals and with a motion capture system. A one-way analysis of variance with Tukey post hoc compared kinetics and kinematics across limbs. Statistical significance was set to p kinetic asymmetries as clinically assumed. We propose that future research should concentrate on defining acceptable asymmetry.
Thermodynamic modelling and kinetics of hydrogen absorption associated with phase transformations
International Nuclear Information System (INIS)
The intermetallic are used for hydrogen pressure containers in order to avoid leaks in the case of an hybrid container. The hydrogen atoms are absorbed by the intermetallic which act as a hydrogen sponge. This hydrogen absorption must be modelled for the container design. The Pressure-composition isotherms describe the equilibrium. Out of this equilibrium the kinetics are controlled by different processes, without taking into account the phase transformations. The author presents a new model of the p-c isotherms with the hydrogen absorption kinetics. (A.L.B.)
Practical Modeling Concepts for Connective Tissue Stem Cell and Progenitor Compartment Kinetics
Directory of Open Access Journals (Sweden)
Muschler George F.
2003-01-01
Full Text Available Stem cell activation and development is central to skeletal development, maintenance, and repair, as it is for all tissues. However, an integrated model of stem cell proliferation, differentiation, and transit between functional compartments has yet to evolve. In this paper, the authors review current concepts in stem cell biology and progenitor cell growth and differentiation kinetics in the context of bone formation. A cell-based modeling strategy is developed and offered as a tool for conceptual and quantitative exploration of the key kinetic variables and possible organizational hierarchies in bone tissue development and remodeling, as well as in tissue engineering strategies for bone repair.
Energy Technology Data Exchange (ETDEWEB)
Gleeson, Michael R.; Sheridan, John T. [UCD School of Electrical, Electronic and Mechanical Engineering, UCD Optoelectronic Research Centre, and The SFI-Strategic Research Cluster in Solar Energy Conversion, College of Engineering, Mathematical and Physical Sciences, University College Dublin, Belfield, Dublin 4 (Ireland)
2009-09-15
The photochemical processes present during free-radical-based holographic grating formation are examined. A kinetic model is presented, which includes, in a more nearly complete and physically realistic way, most of the major photochemical and nonlocal photopolymerization-driven diffusion effects. These effects include: (i) non-steady-state kinetics (ii) spatially and temporally nonlocal polymer chain growth (iii) time varying photon absorption (iv) diffusion controlled viscosity effects (v) multiple termination mechanisms, and (vi) inhibition. The convergence of the predictions of the resulting model is then examined. Comparisons with experimental results are carried out in Part II of this series of papers [J. Opt. Soc. Am. B 26, 1746 (2009)].
International Nuclear Information System (INIS)
The photochemical processes present during free-radical-based holographic grating formation are examined. A kinetic model is presented, which includes, in a more nearly complete and physically realistic way, most of the major photochemical and nonlocal photopolymerization-driven diffusion effects. These effects include: (i) non-steady-state kinetics (ii) spatially and temporally nonlocal polymer chain growth (iii) time varying photon absorption (iv) diffusion controlled viscosity effects (v) multiple termination mechanisms, and (vi) inhibition. The convergence of the predictions of the resulting model is then examined. Comparisons with experimental results are carried out in Part II of this series of papers [J. Opt. Soc. Am. B 26, 1746 (2009)].
Wang, Xu; Ding, Jie; Guo, Wan-Qian; Ren, Nan-Qi
2010-12-01
Investigating how a bioreactor functions is a necessary precursor for successful reactor design and operation. Traditional methods used to investigate flow-field cannot meet this challenge accurately and economically. Hydrodynamics model can solve this problem, but to understand a bioreactor in sufficient depth, it is often insufficient. In this paper, a coupled hydrodynamics-reaction kinetics model was formulated from computational fluid dynamics (CFD) code to simulate a gas-liquid-solid three-phase biotreatment system for the first time. The hydrodynamics model is used to formulate prediction of the flow field and the reaction kinetics model then portrays the reaction conversion process. The coupled model is verified and used to simulate the behavior of an expanded granular sludge bed (EGSB) reactor for biohydrogen production. The flow patterns were visualized and analyzed. The coupled model also demonstrates a qualitative relationship between hydrodynamics and biohydrogen production. The advantages and limitations of applying this coupled model are discussed. PMID:20727741
Energy Technology Data Exchange (ETDEWEB)
Perelson, Alan S [Los Alamos National Laboratory; Shudo, Emi [Los Alamos National Laboratory; Ribeiro, Ruy M [Los Alamos National Laboratory
2008-01-01
Mathematical models have proven helpful in analyzing the virological response to antiviral therapy in hepatitis C virus (HCY) infected subjects. Objective: To summarize the uses and limitations of different models for analyzing HCY kinetic data under pegylated interferon therapy. Methods: We formulate mathematical models and fit them by nonlinear least square regression to patient data in order estimate model parameters. We compare the goodness of fit and parameter values estimated by different models statistically. Results/Conclusion: The best model for parameter estimation depends on the availability and the quality of data as well as the therapy used. We also discuss the mathematical models that will be needed to analyze HCV kinetic data from clinical trials with new antiviral drugs.
Kinetic extensions of magnetohydrodynamic models for axisymmetric toroidal plasmas
International Nuclear Information System (INIS)
A nonvariational kinetic-MHD stability code (NOVA-K) has been developed to integrate a set of non-Hermitian integro-differential eigenmode equations due to energetic particles for axisymmetric toroidal plasmas in a general flux coordinate system with an arbitrary Jacobian. The NOVA-K code employs the Galerkin method involving Fourier expansions in the generalized poloidal angle θ and generalized toroidal angle /zeta/ directions, and cubic-B spline finite elements in the radial /Psi/ direction. Extensive comparisons with the existing variational ideal MHD codes show that the ideal MHD version of the NOVA-K code converges faster and gives more accurate results. The NOVA-K code is employed to study the effects of energetic particles on MHD-type modes: the stabilization of ideal MHD internal kink modes and the excitation of ''fishbone'' internal kink modes; and the alpha particle destabilization of toroidicity-induced Alfven eigenmodes (TAE) via transit resonances. Analytical theories are also presented to help explain the NOVA-K results. For energetic trapped particles generated by neutral beam injection (NBI) or ion cyclotron resonant heating (ICRH), a stability window for the n = 1 internal kink mode in the hot particle beta space exists even in the absence of the core ion finite Larmor radius effect. On the other hand, the trapped alpha particles are found to have negligible effects on the stability of the n = 1 internal kink mode, but the circulating alpha particles can strongly destabilize TAE modes via inverse Landau damping associated with the spatial gradient of the alpha particle pressure. 60 refs., 24 figs., 1 tab
Development of chemical kinetic models for lean NOx traps.
Energy Technology Data Exchange (ETDEWEB)
Larson, Richard S.
2010-04-01
Overall project goal: Obtain the fundamental surface chemistry knowledge needed for the design and optimal utilization of NOx trap catalysts, thereby helping to speed the widespread adoption of this technology. Relevance to VT Program goals: Effective, durable advanced aftertreatment systems for lean-burn engines must be available if the fuel economy advantages of these engines are to be realized. Specific current year objective: Identify and correct any deficiencies in the previously developed reaction mechanism describing normal storage/regeneration cycles, and complete development of a supplementary mechanism accounting for the effects of sulfation. A fundamental understanding of LNT chemistry is needed to realize the full potential of this aftertreatment technology, which could lead to greater use of fuel-efficient lean-burn engines. We have used a multi-tiered approach to developing an elementary chemical mechanism benchmarked against experimental data: (1) Simulate a set of steady flow experiments, with storage effects minimized, to infer a tentative mechanism for chemistry on precious metal sites (completed). (2) Simulate a set of long cycle experiments to infer a mechanism for NOx and oxygen storage sites while simultaneously finalizing precious metal chemistry (completed). (3) Simulate a simplified sulfation/desulfation protocol to obtain a supplementary set of reactions involving sulfur on all three kinds of sites (nearly completed). (4) Investigate the potential role of reductants other than CO and H{sub 2}. While simulation of isothermal experiments is the preferred way to extract kinetic parameters, simulation of realistic storage/regeneration cycles requires that exotherms be considered. Our ultimate goal is to facilitate improved designs for LNT-based aftertreatment systems and to assist in the development of improved catalysts.
A kinetic model for molecular diffusion through pores.
D'Agostino, Tommaso; Salis, Samuele; Ceccarelli, Matteo
2016-07-01
The number of pathogens developing multiple drug resistance is ever increasing. The impact on healthcare systems is huge and the need for novel antibiotics as well a new way to develop them is urgent, especially against Gram-negative bacteria. The first defense of these bacteria is the outer membrane, where unspecific protein channels (porins) modulate nutrients passive diffusion. Also polar antibiotics enter through this path and down-regulation and/or mutation of porins are very common in drug resistant strains. Our inability to come up with novel effective antibiotics mostly relies upon the insufficient comprehension of the key molecular features enabling better penetration through porins. Molecular dynamics simulations offer an extraordinary tool in the study of the dynamics of biological systems; however, one of the major drawbacks of this method is that its use is currently restricted to study time scales of the order of microsecond. Enhanced sampling methods like Metadynamics have been recently used to investigate the diffusion of antibiotics through bacterial porins. The main limitation is that dynamical properties cannot be estimated because of the different potential that the systems under study are experiencing. Recently, the scope of Metadynamics has been extended. By applying an a posteriori analysis one can obtain rates of transitions and rate-limiting steps of the process under study, directly comparable with kinetic data extracted from electrophysiology experiments. In this work, we apply this method to the study of the permeability of Escherichia coli's OmpF with respect to Meropenem, finding good agreement with the residence time obtained analyzing experimental current noise. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov. PMID:26796683
Kinetic models of the interference of gene transcription to ncRNA and mRNA
Zhdanov, Vladimir P.
2011-06-01
The experiments indicate that the transcription of genes into ncRNA can positively or negatively interfere with transcription into mRNA. We propose two kinetic models describing this effect. The first model is focused on the ncRNA-induced chromatin modification facilitating the transcription of the downstream gene into mRNA. The second model includes the competition between the transcription into ncRNA and the binding of activator to a regulatory site of the downstream gene transcribed into mRNA. Our analysis based on the mean-field kinetic equations and Monte Carlo simulations shows the likely dependences of the transcription rate on RNA polymerase concentration in situations with different rate-limiting steps. Our models can also be used to scrutinize the dependence of the transcription rate on other kinetic parameters. Our kinetic Monte Carlo simulations show that the first model predicts stochastic bursts in the mRNA formation provided that the transcription into ncRNA is slow, while the second model predicts in addition anti-phase stochastic bursts in the mRNA and ncRNA formation provided that that the protein attachment to and detachment from a regulatory site is slow.
Franz, Silvio; Gradenigo, Giacomo; Spigler, Stefano
2016-03-01
We study how the thermodynamic properties of the triangular plaquette model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in kinetically constrained models. As soon as we generalize the model to include additional interactions, a thermodynamic phase transition appears in the system. The additional interactions we consider are either short ranged, forming a regular lattice in the plane, or long ranged of the small-world kind. In the case of long-range interactions we call the new model the random-diluted TPM. We provide arguments that the model so modified should undergo a thermodynamic phase transition, and that in the long-range case this is a glass transition of the "random first-order" kind. Finally, we give support to our conjectures studying the finite-temperature phase diagram of the random-diluted TPM in the Bethe approximation. This corresponds to the exact calculation on the random regular graph, where free energy and configurational entropy can be computed by means of the cavity equations.
KINETIC MODELING OF NOX FORMATION AND DESTRUCTION AND COMBUSTIBLES BURNOUT
The report describes a model of the gas-phase chemistry involved in the combustion of simple hydrocarbon fuels and the interconversion of fixed nitrogen species. One focus of the work was on modeling the chemistry involved in reburning and other advanced NOx control strategies. A...
Institute of Scientific and Technical Information of China (English)
Ning Zhengfu; Zhang Shixi; Zhang Qin; Zhen Shuangyi; Chen Guangjin
2007-01-01
The kinetics behavior of methane hydrate formation in the presence of tetrahydrofuran (THF) as promoter was studied. A set of experimental equipment was designed and constructed. A series of kinetics data for the formation of methane hydrate in the presence of THF were measured with the isochoric method. The influences of temperature,pressure and liquid flow rate on the methane consumption rate were studied respectively. Based on the Chen-Guo hydrate formation mechanism,a kinetics model for the formation of methane hydrate in the presence of THF by using the dimensionless Gibbs free energy difference of quasi-chemical reaction of basic hydrate formation,,as the driving force was proposed. The model was used to calculate the rate of methane consumption and it was shown that the calculated results were in good agreement with the experimental results.
Personalized Whole-Cell Kinetic Models of Metabolism for Discovery in Genomics and Pharmacodynamics
DEFF Research Database (Denmark)
Bordbar, Aarash; McCloskey, Douglas; Zielinski, Daniel C;
2015-01-01
Understanding individual variation is fundamental to personalized medicine. Yet interpreting complex phenotype data, such as multi-compartment metabolomic profiles, in the context of genotype data for an individual is complicated by interactions within and between cells and remains an unresolved...... challenge. Here, we constructed multi-omic, data-driven, personalized whole-cell kinetic models of erythrocyte metabolism for 24 healthy individuals based on fasting-state plasma and erythrocyte metabolomics and whole-genome genotyping. We show that personalized kinetic rate constants, rather than......-induced anemia) and how genetic variation (inosine triphosphatase deficiency) may protect against this side effect. This study demonstrates the feasibility of personalized kinetic models, and we anticipate their use will accelerate discoveries in characterizing individual metabolic variation....
Kocadağlı, Tolgahan; Gökmen, Vural
2016-11-15
The study describes the kinetics of the formation and degradation of α-dicarbonyl compounds in glucose/wheat flour system heated under low moisture conditions. Changes in the concentrations of glucose, fructose, individual free amino acids, lysine and arginine residues, glucosone, 1-deoxyglucosone, 3-deoxyglucosone, 3,4-dideoxyglucosone, 5-hydroxymethyl-2-furfural, glyoxal, methylglyoxal and diacetyl concentrations were determined to form a multiresponse kinetic model for isomerisation and degradation reactions of glucose. Degradation of Amadori product mainly produced 1-deoxyglucosone. Formation of 3-deoxyglucosone proceeded directly from glucose and also Amadori product degradation. Glyoxal formation was predominant from glucosone while methylglyoxal and diacetyl originated from 1-deoxyglucosone. Formation of 5-hydroxymethyl-2-furfural from fructose was found to be a key step. Multi-response kinetic modelling of Maillard reaction and caramelisation simultaneously indicated quantitatively predominant parallel and consecutive pathways and rate limiting steps by estimating the reaction rate constants. PMID:27283710
Energy Technology Data Exchange (ETDEWEB)
Passalia, Claudio; Alfano, Orlando M. [INTEC - Instituto de Desarrollo Tecnologico para la Industria Quimica, CONICET - UNL, Gueemes 3450, 3000 Santa Fe (Argentina); FICH - Departamento de Medio Ambiente, Facultad de Ingenieria y Ciencias Hidricas, Universidad Nacional del Litoral, Ciudad Universitaria, 3000 Santa Fe (Argentina); Brandi, Rodolfo J., E-mail: rbrandi@santafe-conicet.gov.ar [INTEC - Instituto de Desarrollo Tecnologico para la Industria Quimica, CONICET - UNL, Gueemes 3450, 3000 Santa Fe (Argentina); FICH - Departamento de Medio Ambiente, Facultad de Ingenieria y Ciencias Hidricas, Universidad Nacional del Litoral, Ciudad Universitaria, 3000 Santa Fe (Argentina)
2012-04-15
Highlights: Black-Right-Pointing-Pointer Indoor pollution control via photocatalytic reactors. Black-Right-Pointing-Pointer Scaling-up methodology based on previously determined mechanistic kinetics. Black-Right-Pointing-Pointer Radiation interchange model between catalytic walls using configuration factors. Black-Right-Pointing-Pointer Modeling and experimental validation of a complex geometry photocatalytic reactor. - Abstract: A methodology for modeling photocatalytic reactors for their application in indoor air pollution control is carried out. The methodology implies, firstly, the determination of intrinsic reaction kinetics for the removal of formaldehyde. This is achieved by means of a simple geometry, continuous reactor operating under kinetic control regime and steady state. The kinetic parameters were estimated from experimental data by means of a nonlinear optimization algorithm. The second step was the application of the obtained kinetic parameters to a very different photoreactor configuration. In this case, the reactor is a corrugated wall type using nanosize TiO{sub 2} as catalyst irradiated by UV lamps that provided a spatially uniform radiation field. The radiative transfer within the reactor was modeled through a superficial emission model for the lamps, the ray tracing method and the computation of view factors. The velocity and concentration fields were evaluated by means of a commercial CFD tool (Fluent 12) where the radiation model was introduced externally. The results of the model were compared experimentally in a corrugated wall, bench scale reactor constructed in the laboratory. The overall pollutant conversion showed good agreement between model predictions and experiments, with a root mean square error less than 4%.
Directory of Open Access Journals (Sweden)
Ali eKhodayari
2015-01-01
Full Text Available Computational strain design prediction accuracy has been the focus for many recent efforts through the selective integration of kinetic information into metabolic models. In general, kinetic model prediction quality is determined by the range and scope of genetic and/or environmental perturbations used during parameterization. In this effort, we apply the k-OptForce procedure on a kinetic model of E. coli core metabolism constructed using the Ensemble Modeling (EM method and parameterized using multiple mutant strains data under aerobic respiration with glucose as the carbon source. Minimal interventions are identified that improve succinate yield under both aerobic and anaerobic conditions to test the fidelity of model predictions under both genetic and environmental perturbations. Under aerobic condition, k-OptForce identifies interventions that match existing experimental strategies pointing at a number of unexplored flux redirections such as routing glyoxylate flux through the glycerate metabolism to improve succinate yield. Many of the identified interventions rely on the kinetic descriptions and would not be discoverable by a purely stoichiometric description. In contrast, under fermentative (anaerobic conditions, k-OptForce fails to identify key interventions including up-regulation of anaplerotic reactions and elimination of competitive fermentative products. This is due to the fact that the pathways activated under anaerobic conditions were not properly parameterized as only aerobic flux data were used in the model construction. This study shed light on the importance of condition-specific model parameterization and provides insight onto how to augment kinetic models so as to correctly respond to multiple environmental perturbations.
Coupling a CFD code with neutron kinetics and pin thermal models for nuclear reactor safety analyses
International Nuclear Information System (INIS)
Highlights: • A CFD/neutron kinetics coupled code FLUENT/PK for nuclear reactor transient safety was developed. • The mathematical models and coupling methods of FLUENT/PK were described. • The code-to-code validation between FLUENT/PK and SIMMER-III was conducted. - Abstract: Most system codes are based on the one-dimensional lumped-parameter method, which is unsuitable to simulate multi-dimensional thermal-hydraulics problems. CFD method is a good tool to simulate multi-dimensional thermal-hydraulics phenomena in the nuclear reactor, which can increase the accuracy of analysis results. However, since there is no neutron kinetics model and pin thermal model in current CFD codes, the application of the CFD method in the area of nuclear reactor safety analyses is still limited. Coupling a CFD code with the neutron kinetics model (PKM) and the pin thermal model (PTM) is a good way to use CFD code to simulate multi-dimensional thermal-hydraulics problems of nuclear reactors. The motivation for this work is to develop a CFD/neutron kinetics coupled code named FLUENT/PK for nuclear reactor safety analyses by coupling the commercial CFD code named FLUENT with the point kinetics model (PKM) and the pin thermal model (PTM). The mathematical models and the coupling method are described and the unprotected transient overpower (UTOP) accident of a liquid metal cooled fast reactor (LMFR) is chosen as an application case. As a general validation, the calculated results are used to compare with that of another multi-physics coupled code named SIMMER-III and good agreements are achieved for various characteristic parameters
Quantitative and predictive model of kinetic regulation by E. coli TPP riboswitches.
Guedich, Sondés; Puffer-Enders, Barbara; Baltzinger, Mireille; Hoffmann, Guillaume; Da Veiga, Cyrielle; Jossinet, Fabrice; Thore, Stéphane; Bec, Guillaume; Ennifar, Eric; Burnouf, Dominique; Dumas, Philippe
2016-04-01
Riboswitches are non-coding elements upstream or downstream of mRNAs that, upon binding of a specific ligand, regulate transcription and/or translation initiation in bacteria, or alternative splicing in plants and fungi. We have studied thiamine pyrophosphate (TPP) riboswitches regulating translation of thiM operon and transcription and translation of thiC operon in E. coli, and that of THIC in the plant A. thaliana. For all, we ascertained an induced-fit mechanism involving initial binding of the TPP followed by a conformational change leading to a higher-affinity complex. The experimental values obtained for all kinetic and thermodynamic parameters of TPP binding imply that the regulation by A. thaliana riboswitch is governed by mass-action law, whereas it is of kinetic nature for the two bacterial riboswitches. Kinetic regulation requires that the RNA polymerase pauses after synthesis of each riboswitch aptamer to leave time for TPP binding, but only when its concentration is sufficient. A quantitative model of regulation highlighted how the pausing time has to be linked to the kinetic rates of initial TPP binding to obtain an ON/OFF switch in the correct concentration range of TPP. We verified the existence of these pauses and the model prediction on their duration. Our analysis also led to quantitative estimates of the respective efficiency of kinetic and thermodynamic regulations, which shows that kinetically regulated riboswitches react more sharply to concentration variation of their ligand than thermodynamically regulated riboswitches. This rationalizes the interest of kinetic regulation and confirms empirical observations that were obtained by numerical simulations. PMID:26932506
Banasiak, J.
2016-03-01
Since the emergence of systematic science it has been recognized that a natural phenomenon can be described by different models that vary in their complexity and their ability to capture the details of the features relevant at the required level of the resolution. It has been tacitly assumed that whenever two such models are applicable at the same level, they must provide equivalent descriptions of the phenomenon. One of the earliest and most celebrated examples of this type is offered by gas flow which can be described either by the Boltzmann equation at a suitably understood molecular level or by the Euler or Navier-Stokes equations at the level of continuum. More precisely, the flow of a gas as a continuous medium, or, in other words, at the macro level, can be explained in more detail by analysing elementary collisions between pairs of molecules. Thus, the Boltzmann equation is often recognized as a more detailed equation of gas at the so-called mesoscopic, or kinetic, level from which macroscopic properties of gas, such as density, momentum or temperature, can be derived. It should be noted that one can model gas at an even more fundamental, or micro, level by tracing the motion of individual molecules by solving the system of the Newton equations that describe their interactions, [11].
A kinetic model of municipal sludge degradation during non-catalytic wet oxidation.
Prince-Pike, Arrian; Wilson, David I; Baroutian, Saeid; Andrews, John; Gapes, Daniel J
2015-12-15
Wet oxidation is a successful process for the treatment of municipal sludge. In addition, the resulting effluent from wet oxidation is a useful carbon source for subsequent biological nutrient removal processes in wastewater treatment. Owing to limitations with current kinetic models, this study produced a kinetic model which predicts the concentrations of key intermediate components during wet oxidation. The model was regressed from lab-scale experiments and then subsequently validated using data from a wet oxidation pilot plant. The model was shown to be accurate in predicting the concentrations of each component, and produced good results when applied to a plant 500 times larger in size. A statistical study was undertaken to investigate the validity of the regressed model parameters. Finally the usefulness of the model was demonstrated by suggesting optimum operating conditions such that volatile fatty acids were maximised. PMID:26426294
Energy Technology Data Exchange (ETDEWEB)
Xiao Yamping; Holappa, L. [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Metallurgy
1996-12-31
This article summaries the research work on thermodynamics of chromium slags and kinetic modelling of chromite reduction. The thermodynamic properties of FeCr slag systems were calculated with the regular solution model. The effects of CaO/MgO ratio, Al{sub 2}0{sub 3} amount as well as the slag basicity on the activities of chromium oxides and the oxidation state of chromium were examined. The calculated results were compared to the experimental data in the literature. In the kinetic modelling of the chromite reduction, the reduction possibilities and tendencies of the chromite constitutes with CO were analysed based on the thermodynamic calculation. Two reaction models, a structural grain model and a multi-layers reaction model, were constructed and applied to simulate the chromite pellet reduction and chromite lumpy ore reduction, respectively. The calculated reduction rates were compared with the experimental measurements and the reaction mechanisms were discussed. (orig.) SULA 2 Research Programme; 4 refs.
Kinetic and allometric models for dosimetry using radiopharmaceuticals labeled with lanthanides
International Nuclear Information System (INIS)
This work proposes two models based in compartmental analyses: Animal model and Human model, using images from gamma camera measurements to determinate the kinetic constants of the 177Lu-DOTATATE to three animal species (rat Wistar, Armenian hamster and Syrian hamster) and to the human in biodistribution studies split in two phases: Phase 1 governed by uptake from the blood and Phase 2 governed by the real excretion. The kinetic constants obtained from the animals' data ere used to build allometric scaling to predict radiopharmaceutical biodistribution in the human employing relations by mass, metabolism, by life span and by physiological parameters. These extrapolation results were compared with the PRRT (Peptide receptor radiotherapy) patients kinetic data calculated using the Human model. The kinetic constants obtained from humans were used in dose assessment to PRRT patients considering MIRD 26 organs and tissues. Dosimetry results were in agreement with available results from literature. For the Phase 1 allometric scaling from kinetic data from the blood to the organs straight responsible for the 177Lu-DOTATATE metabolism and excretion - liver, kidneys and urinary bladder -show good correlation in the scaling by mass, metabolism and physiological and parameters. For the Phase 2, only the kinetic data from blood to the liver and to the kidneys show good correlation. Based in the anaesthetics inhibitory action over the renal excretion, there is not empirical basis to allow measurement times over 40 minutes in in vivo studies with small animals. Consequently, the Phase 1 results seem enough to make allometric scaling to assessment dose in PRRT. (author)
Breit, Marc; Netzer, Michael; Weinberger, Klaus M; Baumgartner, Christian
2015-08-01
The objectives of this work were the classification of dynamic metabolic biomarker candidates and the modeling and characterization of kinetic regulatory mechanisms in human metabolism with response to external perturbations by physical activity. Longitudinal metabolic concentration data of 47 individuals from 4 different groups were examined, obtained from a cycle ergometry cohort study. In total, 110 metabolites (within the classes of acylcarnitines, amino acids, and sugars) were measured through a targeted metabolomics approach, combining tandem mass spectrometry (MS/MS) with the concept of stable isotope dilution (SID) for metabolite quantitation. Biomarker candidates were selected by combined analysis of maximum fold changes (MFCs) in concentrations and P-values resulting from statistical hypothesis testing. Characteristic kinetic signatures were identified through a mathematical modeling approach utilizing polynomial fitting. Modeled kinetic signatures were analyzed for groups with similar behavior by applying hierarchical cluster analysis. Kinetic shape templates were characterized, defining different forms of basic kinetic response patterns, such as sustained, early, late, and other forms, that can be used for metabolite classification. Acetylcarnitine (C2), showing a late response pattern and having the highest values in MFC and statistical significance, was classified as late marker and ranked as strong predictor (MFC = 1.97, P hockey stick function, being classified as delayed marker and ranked as moderate predictor (MFC = 1.32, P < 0.001). These findings coincide with existing knowledge on central metabolic pathways affected in exercise physiology, such as β-oxidation of fatty acids, glycolysis, and glycogenolysis. The presented modeling approach demonstrates high potential for dynamic biomarker identification and the investigation of kinetic mechanisms in disease or pharmacodynamics studies using MS data from longitudinal cohort studies. PMID:26317529
Directory of Open Access Journals (Sweden)
Marc Breit
2015-08-01
Full Text Available The objectives of this work were the classification of dynamic metabolic biomarker candidates and the modeling and characterization of kinetic regulatory mechanisms in human metabolism with response to external perturbations by physical activity. Longitudinal metabolic concentration data of 47 individuals from 4 different groups were examined, obtained from a cycle ergometry cohort study. In total, 110 metabolites (within the classes of acylcarnitines, amino acids, and sugars were measured through a targeted metabolomics approach, combining tandem mass spectrometry (MS/MS with the concept of stable isotope dilution (SID for metabolite quantitation. Biomarker candidates were selected by combined analysis of maximum fold changes (MFCs in concentrations and P-values resulting from statistical hypothesis testing. Characteristic kinetic signatures were identified through a mathematical modeling approach utilizing polynomial fitting. Modeled kinetic signatures were analyzed for groups with similar behavior by applying hierarchical cluster analysis. Kinetic shape templates were characterized, defining different forms of basic kinetic response patterns, such as sustained, early, late, and other forms, that can be used for metabolite classification. Acetylcarnitine (C2, showing a late response pattern and having the highest values in MFC and statistical significance, was classified as late marker and ranked as strong predictor (MFC = 1.97, P < 0.001. In the class of amino acids, highest values were shown for alanine (MFC = 1.42, P < 0.001, classified as late marker and strong predictor. Glucose yields a delayed response pattern, similar to a hockey stick function, being classified as delayed marker and ranked as moderate predictor (MFC = 1.32, P < 0.001. These findings coincide with existing knowledge on central metabolic pathways affected in exercise physiology, such as β-oxidation of fatty acids, glycolysis, and glycogenolysis. The presented modeling
Modeling the kinetics of survival of Staphylococcus aureus in regional yogurt from goat's milk.
Bednarko-Młynarczyk, E; Szteyn, J; Białobrzewski, I; Wiszniewska-Łaszczych, A; Liedtke, K
2015-01-01
The aim of this study was to determine the kinetics of the survival of the test strain of Staphylococcus aureus in the product investigated. Yogurt samples were contaminated with S. aure to an initial level of 10(3)-10(4) cfu/g. The samples were then stored at four temperatures: 4, 6, 20, 22°C. During storage, the number of S. aureus forming colonies in a gram of yogurt was determined every two hours. Based on the results of the analysis culture the curves of survival were plotted. Three primary models were selected to describe the kinetics of changes in the count of bacteria: Cole's model, a modified model of Gompertz and the model of Baranyi and Roberts. Analysis of the model fit carried out based on the average values of Pearson's correlation coefficient, between the modeled and measured values, showed that the Cole's model had the worst fit. The modified Gompertz model showed the count of S. aureus as a negative value. These drawbacks were not observed in the model of Baranyi and Roberts. For this reason, this model best reflects the kinetics of changes in the number of staphylococci in yogurt. PMID:25928908
Screw-vector bond graphs for kinetic-static modelling and analysis of mechanisms
International Nuclear Information System (INIS)
This dissertation deals with the kinetic-static modelling and analysis of spatial mechanisms used in robotics systems. A framework is proposed, which embodies a geometrical and a network approach for kinetic-static modelling. For this purpose we use screw theory and bond graphs. A new form of bond graphs is introduced: the screw-vector bond graph, whose power variables are defined to be wrenches and twists expressed as intrinsic screw-vectors. The mechanism is then identified as a network, whose components are kinematic pairs and whose topology is described by a directed graph. A screw-vector Simple Junction Structure represents the topological constraints. Kinematic pairs are represented by one-port elements, defined by two reciprocal screw-vector spaces. Using dual bases of screw-vectors, a generic decomposition of kinematic pair elements is given. The reduction of kinetic-static models of series and parallel kinematic chains is used in order to derive kinetic-static functional models in geometric form. Thereupon, the computational causality assignment is adapted for the graphical analysis of the mobility and the functioning of spatial mechanisms, based on completely or incompletely specified models. (author)
Kinetic hierarchy and propagation of chaos in biological swarm models
Carlen, Eric; Chatelin, Robin; Degond, Pierre; Wennberg, Bernt
2011-01-01
We consider two models of biological swarm behavior. In these models, pairs of particles interact to adjust their velocities one to each other. In the first process, called 'BDG', they join their average velocity up to some noise. In the second process, called 'CL', one of the two particles tries to join the other one's velocity. This paper establishes the master equations and BBGKY hierarchies of these two processes. It investigates the infinite particle limit of the hierarchies at large tim...
Inequality measures in kinetic exchange models of wealth distributions
Ghosh, Asim; Chatterjee, Arnab; Inoue, Jun-ichi; Chakrabarti, Bikas K.
2016-06-01
In this paper, we study the inequality indices for some models of wealth exchange. We calculated Gini index and newly introduced k-index and compare the results with reported empirical data available for different countries. We have found lower and upper bounds for the indices and discuss the efficiencies of the models. Some exact analytical calculations are given for a few cases. We also exactly compute the quantities for Gamma and double Gamma distributions.
International Nuclear Information System (INIS)
This paper presents the thermodynamic frameworks to describe the dynamic uptakes of water vapor on various sizes and layers of silica gels for adsorption cooling applications. The proposed kinetic formulation is developed from the rigor of the partition function of each adsorptive sites and the kinetics theory of adsorbate molecules with the analogy of Langmuir kinetics. The simulation results calculated from the proposed formulation are compared with experimentally measured kinetics data of various single and multi layers configuration of silica gels–water systems. An interesting and useful finding has been established that the proposed model is thermodynamically consistent from the Henry's region to the saturated pressure, and also is connected with the surface structural heterogeneity factors of adsorbents. - Highlights: • Thermodynamic frameworks of adsorption kinetics. • Statistical partition functions of adsorptive sites. • Valid from the Henry's region to the saturated pressure. • Dynamic uptakes of water vapor on silica gels. • Model is connected with the pore structure of adsorbents
A Nash equilibrium macroscopic closure for kinetic models coupled with Mean-Field Games
Degond, Pierre; Liu, Jian-guo; Ringhofer, Christian
2012-01-01
We introduce a new mean field kinetic model for systems of rational agents interacting in a game theoretical framework. This model is inspired from non-cooperative anonymous games with a continuum of players and Mean-Field Games. The large time behavior of the system is given by a macroscopic closure with a Nash equilibrium serving as the local thermodynamic equilibrium. An application of the presented theory to a social model (herding behavior) is discussed.
Energy Technology Data Exchange (ETDEWEB)
Kittl, J.A. [Texas Instruments Inc., Dallas, TX (United States). Semiconductor Process and Device Center; Aziz, M.J. [Harvard Univ., Cambridge, MA (United States). Div. of Applied Sciences; Brunco, D.P. [Intel Corp., Santa Clara, CA (United States); Thompson, M.O. [Cornell Univ., Ithaca, NY (United States)
1996-12-31
During rapid solidification, deviations from local interfacial equilibrium are manifested by solute trapping and interfacial undercooling. Both the solute trapping function and the interface velocity-temperature function have been measured in the Si:As alloy system following pulsed laser melting, permitting them to test models for nonequilibrium interface kinetics. The results are consistent with the Continuous Growth Model without solute drag of Aziz and Kaplan and are inconsistent with models that incorporate solute drag effects during solidification.
A Linear Diffusion Model of Adsorption Kinetics at Fluid/Fluid Interfaces
Staszak, Maciej
2016-01-01
The paper presents a new model for kinetically controlled adsorption at the fluid/fluid interface. The main purpose of the presented approach is to relate easy to estimate bulk surfactant concentration with Gibbs surface excess. Two adsorption isotherms are involved in the new model development: Frumkin and Szyszkowski isotherms. Additionally the Johannsen time profile of concentration in the adsorption layer is assumed and estimated in the model derivation. The proposed approach assumes the ...
Kinetic model calculations of coloid growth in NaCl
International Nuclear Information System (INIS)
The formation of radiation damage in NaCl has generated interest because of the relevance of this damage to the disposal of radioactive waste in rock salt formations. In order to estimate the long-term behaviour of rock salt under irradiation, an accurate theory describing the major processes of radiation damage in NaCl is required. In 1977, Jain and Lidiard presented a rather simple model which, until now, has served as a means for long-term predictions of near field radiation damage processes in rock salt repositories. Although the model of Jain and Lidiard describes many experimental results on colloid growth in NaCl rather well, it neglects the colloid nucleation stage and the effect of impurities on colloid growth. The model presented in this paper is an extended version of the Jain-Lidiard model; its extensions comprise the effect of impurities and the colloid nucleation stage on the formation of radiation damage. The extended model has been tested against various experimental data obtained from the literature and accounts for several well known aspects of radiation damage in alkali halides which were not covered by the original Jain-Lidiard model. Using this extended model, we have calculated the amounts of NaCl that can be converted into metallic Na and molecular Cl2 for various Dutch concepts for reprocessed high-level radioactive waste (HLW) repositories. The theory predicts that the concentration of these defect aggregates in the rock salt, even very close to the HLW containers will be limited to a few mole %. (orig.)
Bioconversion of natural gas to liquid fuel: Opportunities and challenges
Energy Technology Data Exchange (ETDEWEB)
Fei, Q; Guarnieri, MT; Tao, L; Laurens, LML; Dowe, N; Pienkos, PT
2014-05-01
Natural gas is a mixture of low molecular weight hydrocarbon gases that can be generated from either fossil or anthropogenic resources. Although natural gas is used as a transportation fuel, constraints in storage, relatively low energy content (MJ/L), and delivery have limited widespread adoption. Advanced utilization of natural gas has been explored for biofuel production by microorganisms. In recent years, the aerobic bioconversion of natural gas (or primarily the methane content of natural gas) into liquid fuels (Bio-GTL) by biocatalysts (methanotrophs) has gained increasing attention as a promising alternative for drop-in biofuel production. Methanotrophic bacteria are capable of converting methane into microbial lipids, which can in turn be converted into renewable diesel via a hydrotreating process. In this paper, biodiversity, catalytic properties and key enzymes and pathways of these microbes are summarized. Bioprocess technologies are discussed based upon existing literature, including cultivation conditions, fermentation modes, bioreactor design, and lipid extraction and upgrading. This review also outlines the potential of Bio-GTL using methane as an alternative carbon source as well as the major challenges and future research needs of microbial lipid accumulation derived from methane, key performance index, and techno-economic analysis. An analysis of raw material costs suggests that methane-derived diesel fuel has the potential to be competitive with petroleum-derived diesel. (C) 2014 The Authors. Published by Elsevier Inc.
Bioconversion of Natural Gas to Liquid Fuel. Opportunities and Challenges
Energy Technology Data Exchange (ETDEWEB)
Fei, Qiang [National Renewable Energy Lab. (NREL), Golden, CO (United States); Guarnieri, Michael T. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Tao, Ling [National Renewable Energy Lab. (NREL), Golden, CO (United States); Laurens, Lieve M. L. [National Renewable Energy Lab. (NREL), Golden, CO (United States); Dowe, Nancy [National Renewable Energy Lab. (NREL), Golden, CO (United States); Pienkos, Philip T. [National Renewable Energy Lab. (NREL), Golden, CO (United States)
2014-05-01
Natural gas is a mixture of low molecular weight hydrocarbon gases that can be generated from either fossil or anthropogenic resources. Although natural gas is used as a transportation fuel, constraints in storage, relatively low energy content (MJ/L), and delivery have limited widespread adoption. Advanced utilization of natural gas has been explored for biofuel production by microorganisms. In recent years, the aerobic bioconversion of natural gas (or primarily the methane content of natural gas) into liquid fuels (Bio-GTL) by biocatalysts (methanotrophs) has gained increasing attention as a promising alternative for drop-in biofuel production. Moreover, methanotrophic bacteria are capable of converting methane into microbial lipids, which can in turn be converted into renewable diesel via a hydrotreating process. In this paper, biodiversity, catalytic properties and key enzymes and pathways of these microbes are summarized. Bioprocess technologies are discussed based upon existing literature, including cultivation conditions, fermentation modes, bioreactor design, and lipid extraction and upgrading. Our review also outlines the potential of Bio-GTL using methane as an alternative carbon source as well as the major challenges and future research needs of microbial lipid accumulation derived from methane, key performance index, and techno-economic analysis. An analysis of raw material costs suggests that methane-derived diesel fuel has the potential to be competitive with petroleum-derived diesel.
Bioconversion of tea polyphenols to bioactive theabrownins by Aspergillus fumigatus.
Wang, Qiuping; Gong, Jiashun; Chisti, Yusuf; Sirisansaneeyakul, Sarote
2014-12-01
Theabrownins (TB) are water-soluble phenolic compounds associated with the various health benefits of Pu-erh tea, a post-fermented Chinese dark tea. This work reports on the production of theabrownins from infusions of sun-dried green tea leaves using a pure culture of Aspergillus fumigatus isolated from a solid-state Pu-erh tea fermentation. A theabrownins yield of 158 g kg(-1) sun-dried green tea leaves was obtained in 6 days at 45 °C in an aerobic fermentation. In a 2 l fermenter, the yield of theabrownins was 151 g kg(-1) sun-dried green tea leaves in 48 h of aerobic culture (45 °C, 1 vvm aeration rate, 250 rpm agitation speed). Extracellular polyphenol oxidase and peroxidase of A. fumigatus contributed to this bioconversion. Repeated batch fermentation process was used for producing theabrownins but was less productive than the batch process. PMID:25214210
A potential resource for bioconversion of domestic wastewater sludge.
Molla, A H; Fakhru'l-Razi, A; Abd-Aziz, S; Hanafi, M M; Roychoudhury, P K; Alam, M Z
2002-12-01
Twenty seven filamentous fungal strains representing five genera; Aspergillus, Penicillium, Trichoderma, Myriodontium and Pleurotus were isolated from four sources; domestic wastewater sludge cake (SC) from IWK (Indah Water Konsortium) wastewater treatment plant, palm oil mill effluent compost from Sri Ulu palm Oil Processing Mill, compost of plant debris, and fungal fruiting bodies from a rotten wood stump. Thirty-three strains/isolates were tested for their ability to convert domestic wastewater sludge into compost by assessing biomass production and growth rate on sludge enriched media. The strains/isolates Aspergillus niger, SS-T2008, WW-P1003 and RW-P1 512 produced the highest dry biomass at higher sludge supplemented culture media from their respective group (Aspergillus, Trichoderma, Penicillium and Basidiomycetes, respectively). This implied these strains are better adapted for growth at higher sludge rich substances, and subsequently may be efficient in bioconversion/biodegradation of sludge. The fungi isolated from ecological closely related sources were more amendable to adaptation in a sludge rich culture media. PMID:12365494
KiMoSys: a web-based repository of experimental data for KInetic MOdels of biological SYStems
Costa, Rafael S.; Veríssimo, André; Vinga, Susana
2014-01-01
Background The kinetic modeling of biological systems is mainly composed of three steps that proceed iteratively: model building, simulation and analysis. In the first step, it is usually required to set initial metabolite concentrations, and to assign kinetic rate laws, along with estimating parameter values using kinetic data through optimization when these are not known. Although the rapid development of high-throughput methods has generated much omics data, experimentalists present only a...
Parameter Identification and On-line Estimation of a Reduced Kinetic Model
Energy Technology Data Exchange (ETDEWEB)
Dellorco, P.C.; Flesner, R.L.; Le, L.A.; Littell, J.D.; Muske, K.R.
1999-02-01
In this work, we present the estimation techniques used to update the model parameters in a reduced kinetic model describing the oxidation-reduction re- actions in a hydrothermal oxidation reactor. The model is used in a nonlinear model-based controller that minimizes the total aqueous nitrogen in the reac- tor effluent. Model reduction is accomplished by com- bining similar reacting compounds into one of four component groups and considering the global reac- tion pathways for each of these groups. The reduced kinetic model developed for thk reaction system pro- vides a means to characterize the complex chemical reaction system without considering each chemicaJ species present and the reaction kinetics of every pos- sible reaction pathway. For the reaction system under study, model reduction is essential in order to reduce the computational requirement so that on-line imple- mentation of the nonlinear model-based controller is possible and also to reduce the amount of a priori information required for the model.
Derivation and Implementation of Hybrid Fluid/Kinetic Model for Fusion Plasmas
International Nuclear Information System (INIS)
This is a final report for Dr. Eric Held's Junior Faculty in Plasmas Physics grant entitled, ''Derivation and Implementation of Hybrid Fluid/Kinetic Model for Fusion Plasmas''. Progress over the three years and six months of this project included work on analytical and numerical fronts
Synthetic spectral analysis of a kinetic model for slow-magnetosonic waves in solar corona
Ruan, Wenzhi; He, Jiansen; Zhang, Lei; Vocks, Christian; Marsch, Eckart; Tu, Chuanyi; Peter, Hardi; Wang, Linghua
2016-03-01
We propose a kinetic model of slow-magnetosonic waves to explain various observational features associated with the propagating intensity disturbances (PIDs) occurring in the solar corona. The characteristics of slow mode waves, e.g, inphase oscillations of density, velocity, and thermal speed, are reproduced in this kinetic model. Moreover, the red-blue (R-B) asymmetry of the velocity distribution as self-consistently generated in the model is found to be contributed from the beam component, as a result of the competition between Landau resonance and Coulomb collisions. Furthermore, we synthesize the spectral lines and make the spectral analysis, based on the kinetic simulation data of the flux tube plasmas and the hypothesis of the surrounding background plasmas. It is found that the fluctuations of parameters of the synthetic spectral lines are basically consistent with the observations: (1) the line intensity, Doppler shift, and line width are fluctuating in phase; (2) the R-B asymmetry usually oscillate out of phase with the former three parameters; (3) the blueward asymmetry is more evident than the redward asymmetry in the R-B fluctuations. The oscillations of line parameters become weakened for the case with denser surrounding background plasmas. Similar to the observations, there is no doubled-frequency oscillation of the line width for the case with flux-tube plasmas flowing bulkly upward among the static background plasmas. Therefore, we suggest that the "wave + beam flow" kinetic model may be a viable interpretation for the PIDs observed in the solar corona.
Modeling Complex Systems with Particles Refuge by Thermostatted Kinetic Theory Methods
Carlo Bianca
2013-01-01
This paper is concerned with the mathematical modeling of complex systems characterized by particles refuge. Specifically the paper focuses on the derivation and moments analysis of thermostatted kinetic frameworks with conservative and nonconservative interactions for closed and open complex systems at nonequilibrium. Applications and future research perspectives are discussed in the last section of the paper.
Nonlinear simulation of tearing mode and m=1 kink mode based on kinetic RMHD model
International Nuclear Information System (INIS)
In this paper, we investigate dynamics of sawtooth oscillation and neoclassical tearing modes based on kinetic RMHD model, putting an emphasis on interaction with microscopic and transport processes. The simulation results show that the assumption in the conventional theory of neoclassical tearing mode is rather rude. (author)
DEFF Research Database (Denmark)
Malaguerra, Flavio; Chambon, Julie Claire Claudia; Bjerg, Poul Løgstrup;
2011-01-01
experiments of complete trichloroethene (TCE) degradation in natural sediments. Global sensitivity analysis was performed using the Morris method and Sobol sensitivity indices to identify the most influential model parameters. Results show that the sulfate concentration and fermentation kinetics are the most...
Modeling cerebral arteriovenous lactate kinetics after intravenous lactate infusion in the rat
Leegsma-Vogt, G; van der Werf, T; Venema, K; Korf, J
2004-01-01
Venous-arterial lactate differences across the brain during lactate infusion in rats were studied, and the fate of lactate was described with a mathematical model that includes both cerebral and extracerebral kinetics. Ultrafiltration was used to sample continuously and simultaneously arterial and v
Aspects of Metal-YSZ Electrode Kinetics Studied using Model Electrodes
DEFF Research Database (Denmark)
Graves, Christopher R.; Ebbesen, Sune; Mogensen, Mogens Bjerg
2009-01-01
The electrode kinetics of oxidation and reduction of H2/H2O and CO/CO2 at the metal/yttria stabilized zirconia (YSZ) interface were studied using model metal wire electrodes contacting polished YSZ pellets. The intent was to probe the reaction mechanisms by comparing the same reactions using...
Assessment of the kinetic-frictional model for dense granular flow
Institute of Scientific and Technical Information of China (English)
Boon Ho Ng; Yulong Ding; Mojtaba Ghadiri
2008-01-01
This paper aims to quantitatively assess the application of kinetic-frictional model to simulate the motion of dry granular materials in dense condition, in particular, the annular shearing in Couette configuration. The weight of frictional stress was varied to study the contribution of the frictional stress in dense granular flows. The results show that the pure kinetic-theory-based computational fluid dynamics (CFD) model (without frictional stress) over-predicts the dominant solids motion of dense granular flow while adding frictional stress [Schaeffer, D. G. (1987). Instability in the evolution equations describing incompressible granular flow. Journal of Differential Equations, 66(1), 19-50] with the solids pressure of [Lun, C. KTK., Savage, S. B., Jeffrey, D. J., & Chepurniy, N. (1984). Kinetic theories for granular flow: Inelastic particles in Couette flow and slightly inelastic particles in a general flow field. Journal of Fluid Mechanics, 140, 223-256] in the CFD model improves the simulation to better conform available experimental results. The results also suggest that frictional stress transmission plays an important role in dense granular flow and should not be neglected in granular flow simulations. Compatible simulation results to the experimental data are seen by increasing the weight of frictional stress to a factor of 1.25-1.5. These improved simulation results suggest the current constitutive relations (kinetic-frictional model) need to be improved in order to better reflect the real dense granular flow.
Hydrogen oxidation at high pressure and intermediate temperatures: experiments and kinetic modeling
DEFF Research Database (Denmark)
Hashemi, Hamid; Christensen, Jakob Munkholt; Gersen, Sander;
2015-01-01
conditions ( U = 1.03 and 0.05). At very oxidizing conditions (O 2 atmosphere, U = 0.0009), the temperature for onset of reaction was reduced to 775–798 K. The data were interpreted in terms of a detailed chemical kinetic model, drawn mostly from work of Burke and coworkers. In the present study, the rate...
A lattice gas model for enzyme kinetics (A correlated walks theory and variational procedures)
International Nuclear Information System (INIS)
We have shown that by using a correlated walks theory or variational procedures, for the lattice gas model we can find for enzyme kinetics some new equations, which in the limit of no interactions between sites reduce to the classical Michaelis-Henri equation. These new equations can be useful for the experimental investigation. (author). 8 refs, 6 figs
Modeling of the reticulation kinetics of alginate/pluronic blends for biomedical applications.
Barba, Anna A; Lamberti, Gaetano; Rabbia, Luca; Grassi, Mario; Larobina, Domenico; Grassi, Gabriele
2014-04-01
In this work, blends of alginate/pluronic (F127) for biomedical applications were investigated. In particular, the kinetics of alginate chain reticulation by bivalent cations was studied by experimental and modeling approaches. Two kinds of sodium alginate were tested to obtain hard gel films. The thicknesses of the reticulated alginate films were measured as function of the exposure time and of the reticulating copper (Cu(2+)) solution concentration. The kinetics was described by a proper model able to reproduce the experimental data. The model parameters, evaluated based on the measurements of thicknesses as function of Cu(2+) concentration and exposure time, were further validated by comparing the prediction of the model with another set of independent measurement; here, the depletion of Cu(2+) ions in the conditioning solution above the reacting gel is measured as function of time. The tuned model could be used in the description of the future applications of the blends. PMID:24582256
Coupling of the thermohydraulic code ATHLET with the neutron kinetic core model DYN3D
International Nuclear Information System (INIS)
The coupling of advanced thermohydraulic codes with 3-dimensional neutron kinetic codes corresponds to the effort to replace conservative estimations by best estimate calculations. ATHLET is an advanced thermohydraulic code, developed by the German Gesellschaft fur Anlagen- und Reaktorsicherheit (GRS). Up to now only point kinetics and 1-dimensional neutron kinetics have been included. The DYN3D code, developed in the Research Centre Rossendorf (RCR) for the improvement of the simulation of reactivity initiated accidents in nuclear reactors with hexagonal fuel elements comprises 3-dimensional neutron kinetics, models for the thermohydraulics of the core including heat transfer from the fuel to the coolant and a fuel rod behavior model. The reactor core model DYN3D was coupled with the ATHLET code on two basically different ways. The first way of coupling uses only the neutron kinetics part of the DYN3D code (internal coupling). This coupling along the core is very close and demands an high effort of programming due to the high number of coupling parameters. In the second way the whole core is cut out from the ATHLET plant model. The core is completely modeled by the DYN3D code (external coupling). In this case the interfaces are located at the bottom and at the top of the core. At this interfaces the pressures, mass flow rates, enthalpies and concentrations of boron acid have to be transferred. This way of coupling is easy to realize by interconnection of an interface routine. It is effectively supported by the General Control and Simulation Modul (GCSM) of the ATHLET code. Almost no changes of the single programs are necessary. Another advantage of this coupling is that the complete DYN3D model can be used. The disadvantage of this method is the splitting of the thermohydraulics
Kinetic Modeling of Food Quality: A Critical Review
Boekel, van T.
2008-01-01
ABSTRACT: This article discusses the possibilities to study relevant quality aspects of food, such as color, nutrient content, and safety, in a quantitative way via mathematical models. These quality parameters are governed by chemical, biochemical, microbial, and physical changes. It is argued that
Directory of Open Access Journals (Sweden)
C. F. Musil
1984-12-01
Full Text Available The kinetics of N- and P- limited growth of Eichhornia crassipes (Mart . Solms were investigated in greenhouse culture with the object of developing a model for predicting population sizes, yields, growth rates and frequencies and amounts of harvest, under varying conditions of nutrient loading and climate, to control both nutrient inputs and excessive growth in eutrophied aquatic systems. The kinetic coefficients, maximum specific growth rate (Umax, half saturation coefficient (Ks and yield coefficient (Yc were measured under N and P limitation in replicated batch culture experiments. Umax values and Ks concentrations derived under N limitation ranged from 5,37 to 8,86% d + and from 400 to 1 506 µg N ℓ1respectively. Those derived under P limitation ranged from 4,51 to 10,89% d 1 and from 41 to 162 fig P ℓ1 respectively. Yc values (fresh mass basis determined ranged from 1 660 to 1 981 (87 to 98 dry mass basis for N and from 16 431 to 18 671 (867 to 980 dry mass basis for P. The reciprocals of Yc values (dry mass basis, expressed as percentages, adequately estimated the minimum limiting concentrations of N and P {% dry mass in the plant tissues. Kinetic coefficients determined are compared with those reported for algae. The experimental method used and results obtained are critically assessed.
Nonlinear kinetic modeling and simulations of Raman scattering in a two-dimensional geometry
Directory of Open Access Journals (Sweden)
Bénisti Didier
2013-11-01
Full Text Available In this paper, we present our nonlinear kinetic modeling of stimulated Raman scattering (SRS by the means of envelope equations, whose coefficients have been derived using a mixture of perturbative and adiabatic calculations. First examples of the numerical resolution of these envelope equations in a two-dimensional homogeneous plasma are given, and the results are compared against those of particle-in-cell (PIC simulations. These preliminary comparisons are encouraging since our envelope code provides threshold intensities consistent with those of PIC simulations while requiring computational resources reduced by 4 to 5 orders of magnitude compared to full-kinetic codes.
Three-way catalytic converter modelling. Numerical determination of kinetic data
Energy Technology Data Exchange (ETDEWEB)
Dubien, C.; Schweich, D. [Laboratoire de Genie des Precedes Catalytiques, Villeurbanne cedex (France)
1998-12-31
A numerical approach for obtaining quickly and simply kinetic data from light-off curves is proposed. It is applied to methane oxidation which exhibits light-off at a much higher temperature than the other pollutants. Sensitivity analysis shows that heat loss is secondary and a simple 1-D adiabatic model can be used. Conversions calculated from the estimated kinetic parameters are close to experimental values. Finally, the effects of the apparent activation energy and frequency factor are discussed through a relation that links the rate constants to the light-off temperature. 10 refs.
Jiyuan Zhang; Mun-Wai Cheong; Bin Yu; Philip Curran; Weibiao Zhou
2014-01-01
The application of headspace-solid phase microextraction (HS-SPME) has been widely used in various fields as a simple and versatile method, yet challenging in quantification. In order to improve the reproducibility in quantification, a mathematical model with its root in psychological modeling and chemical reactor modeling was developed, describing the kinetic behavior of aroma active compounds extracted by SPME from two different food model systems, i.e., a semi-solid food and a liquid food....
Miller, T L; Currenti, E; Wolin, M J
2000-10-01
A system is described that combines the fermentation of cellulose to acetate, CH4, and CO2 by Ruminococcus albus and Methanobrevibacter smithii with the fermentation of acetate to CH4 and CO2 by Methanosarcina barkeri to convert cellulose to CH4 and CO2. A cellulose-containing medium was pumped into a co-culture of the cellulolytic R. albus and the H2-using methanogen, Mb. smithii. The effluent was fed into a holding reservoir, adjusted to pH 4.5, and then pumped into a culture of Ms. barkeri maintained at constant volume by pumping out culture contents. Fermentation of 1% cellulose to CH4 and CO2 was accomplished during 132 days of operation with retention times (RTs) of the Ms. barkeri culture of 7.5-3.8 days. Rates of acetate utilization were 9.5-17.3 mmol l(-1) day(-1) and increased with decreasing RT. The Ks for acetate utilization was 6-8 mM. The two-stage system can be used as a model system for studying biological and physical parameters that influence the bioconversion process. Our results suggest that manipulating the different phases of cellulose fermentation separately can effectively balance the pH and ionic requirements of the acid-producing phase with the acid-using phase of the overall fermentation. PMID:11092623
Acoustic Propagation Modeling for Marine Hydro-Kinetic Applications
Johnson, C. N.; Johnson, E.
2014-12-01
The combination of riverine, tidal, and wave energy have the potential to supply over one third of the United States' annual electricity demand. However, in order to deploy and test prototypes, and commercial installations, marine hydrokinetic (MHK) devices must meet strict regulatory guidelines that determine the maximum amount of noise that can be generated and sets particular thresholds for determining disturbance and injury caused by noise. An accurate model for predicting the propagation of a MHK source in a real-life hydro-acoustic environment has been established. This model will help promote the growth and viability of marine, water, and hydrokinetic energy by confidently assuring federal regulations are meet and harmful impacts to marine fish and wildlife are minimal. Paracousti, a finite difference solution to the acoustic equations, was originally developed for sound propagation in atmospheric environments and has been successfully validated for a number of different geophysical activities. The three-dimensional numerical implementation is advantageous over other acoustic propagation techniques for a MHK application where the domains of interest have complex 3D interactions from the seabed, banks, and other shallow water effects. A number of different cases for hydro-acoustic environments have been validated by both analytical and numerical results from canonical and benchmark problems. This includes a variety of hydrodynamic and physical environments that may be present in a potential MHK application including shallow and deep water, sloping, and canyon type bottoms, with varying sound speed and density profiles. With the model successfully validated for hydro-acoustic environments more complex and realistic MHK sources from turbines and/or arrays can be modeled.
Kinetic integrated modeling of plasma heating in tokamaks
International Nuclear Information System (INIS)
Plasma heating and current drive by waves, neutral beam, and fusion reaction cause deformation of momentum distribution function of heated species. The deformation affects the heating, the loss mechanism, and the radial transport of energetic ions. The fusion reaction rate and the propagation of RF electric field is also influenced by the deformation. Therefore self-consistent heating analysis including the deformation of distribution function is required for quantitative analysis. In the present analysis, the deformation of the distribution function and the effect of radial diffusion during heating in tokamak plasmas are studied using integrated tokamak modeling code TASK and its components TASK/FP and TASK/WM. The newly extended bounce averaged Fokker-Planck component TASK/FP implements relativistic and energy conservative collision model, and it enables us to solve the Fokker-Planck equation for each species simultaneously. Using the integrated code TASK, multi-species plasma heating is analyzed and the effect of radial diffusion models are examined. (author)
Kinetic modelling of the demineralization of shrimp exoskeleton using citric acid
Directory of Open Access Journals (Sweden)
Alewo Opuada AMEH
2014-11-01
Full Text Available Citric acid was used in the demineralization of shrimp exoskeleton and the kinetics of the demineralization process was studied. Kinetic data was obtained by demineralisation using five acid concentrations (0.1, 0.2, 0.3, 0.4 and 0.5M. The obtained kinetic data were fitted to the shrinking core model for fluid particle reactions. The concentration of calcium was found to decrease with time. For all acid concentrations considered, the best predictive mechanism for the demineralization process was determined to be Ash Layer Diffusion Control Mechanism. This was indicated by the high R2 values obtained (0.965 with 150% excess of citric acid.
High-order continuum kinetic method for modeling plasma dynamics in phase space
International Nuclear Information System (INIS)
Continuum methods offer a high-fidelity means of simulating plasma kinetics. While computationally intensive, these methods are advantageous because they can be cast in conservation-law form, are not susceptible to noise, and can be implemented using high-order numerical methods. Advances in continuum method capabilities for modeling kinetic phenomena in plasmas require the development of validation tools in higher dimensional phase space and an ability to handle non-cartesian geometries. To that end, a new benchmark for validating Vlasov-Poisson simulations in 3D (x,vx,vy) is presented. The benchmark is based on the Dory-Guest-Harris instability and is successfully used to validate a continuum finite volume algorithm. To address challenges associated with non-cartesian geometries, unique features of cylindrical phase space coordinates are described. Preliminary results of continuum kinetic simulations in 4D (r,z,vr,vz) phase space are presented
A Minimal Model for Large-scale Epitaxial Growth Kinetics of Graphene
Jiang, Huijun
2015-01-01
Epitaxial growth via chemical vapor deposition is considered to be the most promising way towards synthesizing large area graphene with high quality. However, it remains a big theoretical challenge to reveal growth kinetics with atomically energetic and large-scale spatial information included. Here, we propose a minimal kinetic Monte Carlo model to address such an issue on an active catalyst surface with graphene/substrate lattice mismatch, which facilitates us to perform large scale simulations of the growth kinetics over two dimensional surface with growth fronts of complex shapes. A geometry-determined large-scale growth mechanism is revealed, where the rate-dominating event is found to be $C_{1}$-attachment for concave growth front segments and $C_{5}$-attachment for others. This growth mechanism leads to an interesting time-resolved growth behavior which is well consistent with that observed in a recent scanning tunneling microscopy experiment.
A feasible kinetic model for the hydrogen oxidation on ruthenium electrodes
Energy Technology Data Exchange (ETDEWEB)
Rau, M.S.; Gennero de Chialvo, M.R. [Programa de Electroquimica Aplicada e Ingenieria Electroquimica (PRELINE), Facultad de Ingenieria Quimica, Universidad Nacional del Litoral, Santiago del Estero 2829, 3000 Santa Fe (Argentina); Chialvo, A.C., E-mail: achialvo@fiq.unl.edu.a [Programa de Electroquimica Aplicada e Ingenieria Electroquimica (PRELINE), Facultad de Ingenieria Quimica, Universidad Nacional del Litoral, Santiago del Estero 2829, 3000 Santa Fe (Argentina)
2010-07-01
The hydrogen oxidation reaction (hor) was studied on a polycrystalline ruthenium electrode in H{sub 2}SO{sub 4} solution at different rotation rates ({omega}). The experimental polarization curves recorded on steady state show the existence of a maximum current with a non-linear dependence of the current density on {omega}{sup 1/2}. On the basis of the Tafel-Heyrovsky-Volmer kinetic mechanism, coupled with a process of inhibition of active sites by the reversible electroadsorption of hydroxyl species, it was possible to appropriately describe the origin of the maximum current. The corresponding set of kinetic parameters was also calculated from the correlation of the experimental results with the proposed kinetic model.
Serdenko, T V; Barabash, Y M; Knox, P P; Seifullina, N Kh
2016-12-01
The present work is related to the investigation of slow kinetics of electron transport in the reaction centers (RCs) of Rhodobacter sphaeroides. Experimental data on the absorption kinetics of aqueous solutions of reaction centers at different modes of photoexcitation are given. It is shown that the kinetics of oxidation and reduction of RCs are well described by the sum of three exponential functions. This allows to suggest a two-level kinetic model for electron transport in the RC as a system of four electron-conformational states which correspond to three balance differential equations combined with state equation. The solution of inverse problem made it possible to obtain the rate constant values in kinetic equations for different times and intensities of exciting light. Analysis of rate constant values in different modes of RC excitation allowed to suggest that two mechanisms of structural changes are involved in RC photo-oxidation. One mechanism leads to the increment of the rate of electron return, another one-to its drop. Structural changes were found out to occur in the RCs under incident light. After light was turned off, the reduction of RCs was determined by the second mechanism. PMID:27271854
Kinetic reactive transport modelling of column tests for uranium In Situ Recovery (ISR) mining
International Nuclear Information System (INIS)
Highlights: • Joint interpretation and geochemical modelling of batch and column tests. • Numerical simulation of the acid leaching sequence of uranium ore material. • Coupled reactive transport model constrained with experimentally calibrated kinetics. • Factors controlling leaching reactions and uranium recovery efficiency. - Abstract: The In Situ Recovery (ISR) mining method consists in mining ore by in situ chemical leaching with acid or alkaline solutions. Numerical modelling of the interaction between solution and rock is examined in order to improve the management of this process. Three different phenomena have to be taken into account in a numerical reactive transport simulation of uranium ISR mining: (1) the geochemical reactions; (2) the kinetics of these reactions, and (3) the hydrodynamic transport rate compared to the reaction kinetics. Two ‘classical’ types of leaching experiments were performed: (1) tests in batch reactors; and (2) extraction in flow-through columns. A comprehensive interpretation of the complete leaching test results (mineralogy of the samples and chemical analysis of leachates) led to the development of a conceptual model with reasonable assumptions about dissolution and precipitation reactions during the acid leach of the columns. This conceptual model was tested and validated by numerical modelling of the two types of laboratory experiments. Batch experiments were simulated with the geochemical code CHESS in order to model the leachate solutions and to calibrate the geochemical reaction paths and their kinetic laws. Column experiments were simulated with the coupled hydrodynamic and geochemical code HYTEC by using kinetic laws calibrated on batch experiments. The geochemical models with kinetics successfully simulated the trend of leachate’ chemistry in the two types of experimental tests (batch and column). Numerical simulation of leaching tests enabled us to translate the chemical release sequence, observed during
Linear electron stability for a bi-kinetic sheath model.
Badsi, Mehdi
2016-01-01
In this paper we establish the linear stability of an electron equilibrium for an electrostatic and collisionless plasma in interaction with a wall. The equilibrium we focus on, is called in plasma physics, a Debye sheath. Specifically, we consider a two species (ions and electrons) Vlasov-Poisson-Ampère system in a bounded and one dimensional geometry. The interaction between the plasma and the wall is modeled by original boundary conditions : On the one hand, ions are absorbed by the wall w...
Continuum kinetic modeling of the tokamak plasma edge
Dorf, M. A.; Dorr, M. R.; Hittinger, J. A.; Cohen, R. H.; Rognlien, T. D.
2016-05-01
The first 4D (axisymmetric) high-order continuum gyrokinetic transport simulations that span the magnetic separatrix of a tokamak are presented. The modeling is performed with the COGENT code, which is distinguished by fourth-order finite-volume discretization combined with mapped multiblock grid technology to handle the strong anisotropy of plasma transport and the complex X-point divertor geometry with high accuracy. The calculations take into account the effects of fully nonlinear Fokker-Plank collisions, electrostatic potential variations, and anomalous radial transport. Topics discussed include: (a) ion orbit loss and the associated toroidal rotation and (b) edge plasma relaxation in the presence of anomalous radial transport.
Modeling the homogenization kinetics of as-cast U-10wt% Mo alloys
Xu, Zhijie; Joshi, Vineet; Hu, Shenyang; Paxton, Dean; Lavender, Curt; Burkes, Douglas
2016-04-01
Low-enriched U-22at% Mo (U-10Mo) alloy has been considered as an alternative material to replace the highly enriched fuels in research reactors. For the U-10Mo to work effectively and replace the existing fuel material, a thorough understanding of the microstructure development from as-cast to the final formed structure is required. The as-cast microstructure typically resembles an inhomogeneous microstructure with regions containing molybdenum-rich and -lean regions, which may affect the processing and possibly the in-reactor performance. This as-cast structure must be homogenized by thermal treatment to produce a uniform Mo distribution. The development of a modeling capability will improve the understanding of the effect of initial microstructures on the Mo homogenization kinetics. In the current work, we investigated the effect of as-cast microstructure on the homogenization kinetics. The kinetics of the homogenization was modeled based on a rigorous algorithm that relates the line scan data of Mo concentration to the gray scale in energy dispersive spectroscopy images, which was used to generate a reconstructed Mo concentration map. The map was then used as realistic microstructure input for physics-based homogenization models, where the entire homogenization kinetics can be simulated and validated against the available experiment data at different homogenization times and temperatures.
Energy Technology Data Exchange (ETDEWEB)
Rial, Diego; Vazquez, Jose Antonio; Murado, Miguel Anxo [Instituto de Investigacions Marinas (CSIC), Vigo (ES). Grupo de Reciclado y Valorizacion de Materiales Residuales (REVAL)
2011-05-15
The effects of three heavy metals (Co, Ni and Cd) on the growth kinetics of five bacterial strains with different characteristics (Pseudomonas sp., Phaeobacter sp. strain 27-4, Listonella anguillarum, Carnobacterium piscicola and Leuconostoc mesenteroides subsp. lysis) were studied in a batch system. A bivariate model, function of time and dose, is proposed to describe simultaneously all the kinetic profiles obtained by incubating a microorganism at increasing concentrations of individual metals. This model combines the logistic equation for describing growth, with a modification of the cumulative Weibull's function for describing the dose-dependent variations of growth parameters. The comprehensive model thus obtained - which minimizes the effects of the experimental error - was statistically significant in all the studied cases, and it raises doubts about toxicological evaluations that are based on a single growth parameter, especially if it is not obtained from a kinetic equation. In lactic acid bacteria cultures (C. piscicola and L. mesenteroides), Cd induced remarkable differences in yield and time course of characteristic metabolites. A global parameter is defined (ED{sub 50,{tau}}: dose of toxic chemical that reduces the biomass of a culture by 50% compared to that produced by the control at the time corresponding to its semi maximum biomass) that allows comparing toxic effects on growth kinetics using a single value. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Harikrishna, R., E-mail: r.harikrishna@ncl.res.in [Polymer Science and Engineering Division, National Chemical Laboratory, Pune 411008 (India); Ponrathnam, S. [Polymer Science and Engineering Division, National Chemical Laboratory, Pune 411008 (India); Tambe, S.S. [Chemical Engineering and Process Development Division, National Chemical Laboratory, Pune 411008 (India)
2014-01-01
Highlights: • Photocationic polymerization of alicyclic based diglycidyl ether was carried out. • Kinetic parameters were influenced by gelation and diffusional restrictions. • Applicability of autocatalytic model was established by nonlinear regression. • System showed higher activation energy than cycloaliphatic and aromatic diepoxides. -- Abstract: Photoinitiated cationic polymerization of cycloaliphatic diepoxides had received tremendous attention, while studies with lesser polymerizable diglycidyl ethers are comparatively less reported. The present work deals with the photoinitiated cationic polymerization of cyclohexane dimethanol diglycidyl ether followed by estimation of kinetic parameters. The effects of concentration of photoinitiator and temperature on curing performance were studied using photo differential scanning calorimeter or photo DSC with polychromatic radiation. It was observed that the rate of polymerization as well as ultimate conversion increased with increasing concentration of photoinitiator and temperature. The influences of gelation as well as diffusional restrictions have remarkable effect on cure performance. The kinetic parameters as per autocatalytic kinetic model were studied by Levenberg–Marquardt nonlinear regression method instead of conventional linear method for obtaining more accurate values of apparent rate constant. It was observed that the model fits with data from initial stages to almost towards the end of the reaction. The activation energy was found to be higher than the values reported for more reactive cycloaliphatic diepoxides. The value of pre-exponential factor increased with increase in activation energy showing influence of gelation at early stages of reaction.
Fluctuating bottleneck model studies on kinetics of DNA escape from α-hemolysin nanopores.
Bian, Yukun; Wang, Zilin; Chen, Anpu; Zhao, Nanrong
2015-11-14
We have proposed a fluctuation bottleneck (FB) model to investigate the non-exponential kinetics of DNA escape from nanometer-scale pores. The basic idea is that the escape rate is proportional to the fluctuating cross-sectional area of DNA escape channel, the radius r of which undergoes a subdiffusion dynamics subjected to fractional Gaussian noise with power-law memory kernel. Such a FB model facilitates us to obtain the analytical result of the averaged survival probability as a function of time, which can be directly compared to experimental results. Particularly, we have applied our theory to address the escape kinetics of DNA through α-hemolysin nanopores. We find that our theoretical framework can reproduce the experimental results very well in the whole time range with quite reasonable estimation for the intrinsic parameters of the kinetics processes. We believe that FB model has caught some key features regarding the long time kinetics of DNA escape through a nanopore and it might provide a sound starting point to study much wider problems involving anomalous dynamics in confined fluctuating channels. PMID:26567685
Fluctuating bottleneck model studies on kinetics of DNA escape from α-hemolysin nanopores
Bian, Yukun; Wang, Zilin; Chen, Anpu; Zhao, Nanrong
2015-11-01
We have proposed a fluctuation bottleneck (FB) model to investigate the non-exponential kinetics of DNA escape from nanometer-scale pores. The basic idea is that the escape rate is proportional to the fluctuating cross-sectional area of DNA escape channel, the radius r of which undergoes a subdiffusion dynamics subjected to fractional Gaussian noise with power-law memory kernel. Such a FB model facilitates us to obtain the analytical result of the averaged survival probability as a function of time, which can be directly compared to experimental results. Particularly, we have applied our theory to address the escape kinetics of DNA through α-hemolysin nanopores. We find that our theoretical framework can reproduce the experimental results very well in the whole time range with quite reasonable estimation for the intrinsic parameters of the kinetics processes. We believe that FB model has caught some key features regarding the long time kinetics of DNA escape through a nanopore and it might provide a sound starting point to study much wider problems involving anomalous dynamics in confined fluctuating channels.
A mechanistic kinetic model for phenol degradation by the Fenton process
International Nuclear Information System (INIS)
The objective of this paper is to develop and validate a mechanistic model for the degradation of phenol by the Fenton process. Experiments were performed in semi-batch operation, in which phenol, catechol and hydroquinone concentrations were measured. Using the methodology described in Pontes and Pinto [R.F.F. Pontes, J.M. Pinto, Analysis of integrated kinetic and flow models for anaerobic digesters, Chemical Engineering Journal 122 (1-2) (2006) 65-80], a stoichiometric model was first developed, with 53 reactions and 26 compounds, followed by the corresponding kinetic model. Sensitivity analysis was performed to determine the most influential kinetic parameters of the model that were estimated with the obtained experimental results. The adjusted model was used to analyze the impact of the initial concentration and flow rate of reactants on the efficiency of the Fenton process to degrade phenol. Moreover, the model was applied to evaluate the treatment cost of wastewater contaminated with phenol in order to meet environmental standards.
Sutton, Jonathan E.; Guo, Wei; Katsoulakis, Markos A.; Vlachos, Dionisios G.
2016-04-01
Kinetic models based on first principles are becoming common place in heterogeneous catalysis because of their ability to interpret experimental data, identify the rate-controlling step, guide experiments and predict novel materials. To overcome the tremendous computational cost of estimating parameters of complex networks on metal catalysts, approximate quantum mechanical calculations are employed that render models potentially inaccurate. Here, by introducing correlative global sensitivity analysis and uncertainty quantification, we show that neglecting correlations in the energies of species and reactions can lead to an incorrect identification of influential parameters and key reaction intermediates and reactions. We rationalize why models often underpredict reaction rates and show that, despite the uncertainty being large, the method can, in conjunction with experimental data, identify influential missing reaction pathways and provide insights into the catalyst active site and the kinetic reliability of a model. The method is demonstrated in ethanol steam reforming for hydrogen production for fuel cells.
Development of a kinetic metabolic model: application to Catharanthus roseus hairy root
Leduc, M.; Tikhomiroff, C.; Cloutier, M.; Perrier, M.
2006-01-01
A kinetic metabolic model describing Catharanthus roseus hairy root growth and nutrition was developed. The metabolic network includes glycolysis, pentose-phosphate pathway, TCA cycle and the catabolic reactions leading to cell building blocks such as amino acids, organic acids, organic phosphates, lipids and structural hexoses. The central primary metabolic network was taken at pseudo-steady state and metabolic flux analysis technique allowed reducing from 31 metabolic fluxes to 20 independent pathways. Hairy root specific growth rate was described as a function of intracellular concentration in cell building blocks. Intracellular transport and accumulation kinetics for major nutrients were included. The model uses intracellular nutrients as well as energy shuttles to describe metabolic regulation. Model calibration was performed using experimental data obtained from batch and medium exchange liquid cultures of C. roseus hairy root using a minimal medium in Petri dish. The model is efficient in estimating the growth rate. PMID:16453114
STAR 3D nodal kinetics and thermal-hydraulic model for the Pennsylvania State TRIGA reactor
International Nuclear Information System (INIS)
A detailed three-dimensional (3D) time-dependent STAR nodal kinetics model coupled to a one-dimensional (1 D) thermal-hydraulics WIGL model has been developed to describe conservatively the peak power and pulse behavior of the Penn State University (PSU) Breazeale TRIGA reactor. This paper describes how the STAR model and its cross section data input was developed and benchmarked against actual TRIGA pulse experiments. Different core configurations (i.e., different core loading patterns, and with/without the TRIGA core next to the D20 tank) were used for several TRIGA pulse tests with different reactivity insertion worths (1.5$, 2.0$ , 2.5$). This paper shows that the STAR nodal kinetics code adequately simulates TRIGA pulses when group constants are generated from physics codes (i.e., WIMS-D4) that can accurately model the TRIGA uranium-zirconium-hydride fuel. (author)
Challenges and pitfalls of P450-dependent (+)-valencene bioconversion by Saccharomyces cerevisiae.
Gavira, Carole; Höfer, René; Lesot, Agnès; Lambert, Fanny; Zucca, Joseph; Werck-Reichhart, Danièle
2013-07-01
Natural nootkatone is a high value ingredient for the flavor and fragrance industry because of its grapefruit flavor/odor, low sensorial threshold and low availability. Valencene conversion into nootkatol and nootkatone is known to be catalyzed by cytochrome P450 enzymes from both prokaryotic and eukaryotic organisms, but so far development of a viable bioconversion process using either native microorganisms or recombinant enzymes was not successful. Using an in silico gene-mining approach, we selected 4 potential candidate P450 enzymes from higher plants and identified two of them that selectively converted (+)-valencene into β-nootkatol with high efficiency when tested using recombinant yeast microsomes in vitro. Recombinant yeast expressing CYP71D51v2 from tobacco and a P450 reductase from arabidopsis was used for optimization of a bioconversion process. Bioconversion assays led to production of β-nootkatol and nootkatone, but with low yields that decreased upon increase of the substrate concentration. The reasons for this low bioconversion efficiency were further investigated and several factors potentially hampering industry-compatible valencene bioconversion were identified. One is the toxicity of the products for yeast at concentrations exceeding 100 mg L⁻¹. The second is the accumulation of β-nootkatol in yeast endomembranes. The third is the inhibition of the CYP71D51v2 hydroxylation reaction by the products. Furthermore, we observed that the formation of nootkatone from β-nootkatol is not P450-dependent but catalyzed by a yeast component. Based on these data, we propose new strategies for implementation of a viable P450-based bioconversion process. PMID:23518241
Gabardo, Sabrina; Pereira, Gabriela Feix; Rech, Rosane; Ayub, Marco Antônio Záchia
2015-09-01
We investigated the kinetics of whey bioconversion into ethanol by Kluyveromyces marxianus in continuous bioreactors using the "accelerostat technique" (A-stat). Cultivations using free and Ca-alginate immobilized cells were evaluated using two different acceleration rates (a). The kinetic profiles of these systems were modeled using four different unstructured models, differing in the expressions for the specific growth (μ) and substrate consumption rates (r s), taking into account substrate limitation and product inhibition. Experimental data showed that the dilution rate (D) directly affected cell physiology and metabolism. The specific growth rate followed the dilution rate (μ≈D) for the lowest acceleration rate (a = 0.0015 h(-2)), condition in which the highest ethanol yield (0.52 g g(-1)) was obtained. The highest acceleration rate (a = 0.00667 h(-2)) led to a lower ethanol yield (0.40 g g(-1)) in the system where free cells were used, whereas with immobilized cells ethanol yields increased by 23 % (0.49 g g(-1)). Among the evaluated models, Monod and Levenspiel combined with Ghose and Tyagi models were found to be more appropriate for describing the kinetics of whey bioconversion into ethanol. These results may be useful in scaling up the process for ethanol production from whey. PMID:26233317
Cáceres, Lizethly; Escudey, Mauricio; Fuentes, Edwar; Báez, María E
2010-07-15
Metsulfuron-methyl sorption kinetic was studied in Andisol and Ultisol soils in view of their distinctive physical and chemical properties: acidic pH and variable surface charge. Different kinetic models were applied to the experimental results. The pseudo-second-order model fitted sorption kinetics data better than the pseudo-first-order model. The rate constant and the initial rate constant values obtained through this model demonstrated the different behavior of metsulfuron-methyl in both kinds of soils, both parameters being the highest for Andisol. The application of Elovich equation, intraparticle diffusion model and a two-site nonequilibrium model (TSNE) allowed to conclude that: (i) the high organic matter content is the governing factor for Andisols where mass transfer across the boundary layer, and in a lesser degree, intraparticle diffusion were the two processes controlling sorption kinetic and (ii) the mineral composition was more relevant in Ultisols where rate was controlled almost exclusively by intraparticle diffusion into macropores and micropores. The slower sorption rate on Ultisols, the mechanism involved and the lower sorption capacity of this kind of soils must be taken into account to assess leaching behavior of this herbicide. PMID:20399011
Mechanistic interpretation of glass reaction: Input to kinetic model development
International Nuclear Information System (INIS)
Actinide-doped SRL 165 type glass was reacted in J-13 groundwater at 90 degree C for times up to 278 days. The reaction was characterized by both solution and solid analyses. The glass was seen to react nonstoichiometrically with preferred leaching of alkali metals and boron. High resolution electron microscopy revealed the formation of a complex layer structure which became separated from the underlying glass as the reaction progressed. The formation of the layer and its effect on continued glass reaction are discussed with respect to the current model for glass reaction used in the EQ3/6 computer simulation. It is concluded that the layer formed after 278 days is not protective and may eventually become fractured and generate particulates that may be transported by liquid water. 5 refs., 5 figs. , 3 tabs
Solution of a linearized kinetic model for an ultrarelativistic gas
International Nuclear Information System (INIS)
A linearized model of the Boltzmann equation for a relativistic gas is shown to be reducible, in the ultrarelativistic limit and for (1 plus 1) dimensional problems, to a system of three uncoupled transport equations, one of which is well known. A general method for solving these equations is recalled, with a few new details, and applied to the solution of two boundary value problems. The first of these describes the propagation of an impulsive change in a half space and is shown to give an explicit example of the recently proved result that no signal can propagate with speed larger than the speed of light, according to the relativistic Boltzmann equation. The second problem deals with steady oscillations in a half space and illustrates the meaning of certain recent results concerning the dispersion relation for linear waves in relativistic gas
Kinetic market models with single commodity having price fluctuations
Chatterjee, A.; Chakrabarti, B. K.
2006-12-01
We study here numerically the behavior of an ideal gas like model of markets having only one non-consumable commodity. We investigate the behavior of the steady-state distributions of money, commodity and total wealth, as the dynamics of trading or exchange of money and commodity proceeds, with local (in time) fluctuations in the price of the commodity. These distributions are studied in markets with agents having uniform and random saving factors. The self-organizing features in money distribution are similar to the cases without any commodity (or with consumable commodities), while the commodity distribution shows an exponential decay. The wealth distribution shows interesting behavior: gamma like distribution for uniform saving propensity and has the same power-law tail, as that of the money distribution, for a market with agents having random saving propensity.
Kinetic market models with single commodity having price fluctuations
Chatterjee, A; Chakrabarti, Bikas K.; Chatterjee, Arnab
2006-01-01
We study here numerically the behavior of an ideal gas like model of markets having only one non-consumable commodity. We investigate the behavior of the steady-state distributions of money, commodity and total wealth, as the dynamics of trading or exchange of money and commodity proceeds, with local (in time) fluctuations in the price of the commodity. These distributions are studied in markets with agents having uniform and random saving factors. The self-organizing features in money distribution are similar to the cases without any commodity (or with consumable commodities), the commodity distribution shows an exponential decay. The wealth distribution shows interesting behavior: Gamma like distribution for uniform saving propensity and has the same power-law tail, as that of the money distribution for a market with agents having random saving propensity.
A hybrid kinetic-fluid model for solving the Vlasov-BGK equation
Crouseilles, Nicolas; Degond, Pierre; Lemou, Mohammed
2005-01-01
International audience Our purpose is to derive a model for charged particles which combines a kinetic description of the fast prticles with a fluid description for the slow ones. This paper generalizes a similar approach where the hybrid approach was applied to gas dynamics. In this work, we consider the effect of a self-consistent electric field together with a more realistic collision operator of BGK type. A numerical scheme is constructed to simulate the hybrid Vlasov-Euler model, and ...
Local stability of perfect alignment for a spatially homogeneous kinetic model
Degond, Pierre; Frouvelle, Amic; Raoul, Gaël
2014-01-01
International audience We prove the nonlinear local stability of Dirac masses for a kinetic model of alignment of particles on the unit sphere, each point of the unit sphere representing a direction. A population concentrated in a Dirac mass then corresponds to the global alignment of all individuals. The main difficulty of this model is the lack of conserved quantities and the absence of an energy that would decrease for any initial condition. We overcome this difficulty thanks to a funct...
Collective learning modeling based on the kinetic theory of active particles
Burini, D.; De Lillo, S.; Gibelli, L.
2016-03-01
This paper proposes a systems approach to the theory of perception and learning in populations composed of many living entities. Starting from a phenomenological description of these processes, a mathematical structure is derived which is deemed to incorporate their complexity features. The modeling is based on a generalization of kinetic theory methods where interactions are described by theoretical tools of game theory. As an application, the proposed approach is used to model the learning processes that take place in a classroom.
Point kinetic model of the early phase of a spherically symmetric nuclear explosion
Aste, Andreas
2016-01-01
A concise point kinetic model of the explosion of a prompt supercritical sphere driven by a nuclear fission chain reaction is presented. The findings are in good agreement with the data available for Trinity, the first detonation of a nuclear weapon conducted by the United States Army as part of the Manhattan project. Results are presented for an implosion device containing pure plutonium-239, although the model can be easily applied to, e.g., uranium-235. The fizzle probability and correspon...
Bridging the gap between gene expression and metabolic phenotype via kinetic models
Vital-Lopez, Francisco G; Wallqvist, Anders; Reifman, Jaques
2013-01-01
Background Despite the close association between gene expression and metabolism, experimental evidence shows that gene expression levels alone cannot predict metabolic phenotypes, indicating a knowledge gap in our understanding of how these processes are connected. Here, we present a method that integrates transcriptome, fluxome, and metabolome data using kinetic models to create a mechanistic link between gene expression and metabolism. Results We developed a modeling framework to construct ...
Mouhot, Clément; Neumann, Lukas
2006-01-01
For a general class of linear collisional kinetic models in the torus, including in particular the linearized Boltzmann equation for hard spheres, the linearized Landau equation with hard and moderately soft potentials and the semi-classical linearized fermionic and bosonic relaxation models, we prove explicit coercivity estimates on the associated integro-differential operator for some modified Sobolev norms. We deduce existence of classical solutions near equilibrium for the full non-linear...
Collective learning modeling based on the kinetic theory of active particles.
Burini, D; De Lillo, S; Gibelli, L
2016-03-01
This paper proposes a systems approach to the theory of perception and learning in populations composed of many living entities. Starting from a phenomenological description of these processes, a mathematical structure is derived which is deemed to incorporate their complexity features. The modeling is based on a generalization of kinetic theory methods where interactions are described by theoretical tools of game theory. As an application, the proposed approach is used to model the learning processes that take place in a classroom. PMID:26542123
Directory of Open Access Journals (Sweden)
P. Mullai
2013-01-01
Full Text Available Mangrove sediments host rich assemblages of microorganisms, predominantly mixed bacterial cultures, which can be efficiently used for biohydrogen production through anaerobic dark fermentation. The influence of process parameters such as effect of initial glucose concentration, initial medium pH, and trace metal (Fe2+ concentration was investigated in this study. A maximum hydrogen yield of 2.34, 2.3, and 2.6 mol H2 mol−1 glucose, respectively, was obtained under the following set of optimal conditions: initial substrate concentration—10,000 mg L−1, initial pH—6.0, and ferrous sulphate concentration—100 mg L−1, respectively. The addition of trace metal to the medium (100 mg L−1 FeSO4·7H2O enhanced the biohydrogen yield from 2.3 mol H2 mol−1 glucose to 2.6 mol H2 mol−1 glucose. Furthermore, the experimental data was subjected to kinetic analysis and the kinetic constants were estimated with the help of well-known kinetic models available in the literature, namely, Monod model, logistic model and Luedeking-Piret model. The model fitting was found to be in good agreement with the experimental observations, for all the models, with regression coefficient values >0.92.
International Nuclear Information System (INIS)
A fully kinetic, reduced-description particle-in-cell (RPIC) model is presented in which deviations from quasineutrality, electron and ion kinetic effects, and nonlinear interactions between low-frequency and high-frequency parametric instabilities are modeled correctly. The model is based on a reduced description where the electromagnetic field is represented by three separate temporal envelopes in order to model parametric instabilities with low-frequency and high-frequency daughter waves. Because temporal envelope approximations are invoked, the simulation can be performed on the electron time scale instead of the time scale of the light waves. The electrons and ions are represented by discrete finite-size particles, permitting electron and ion kinetic effects to be modeled properly. The Poisson equation is utilized to ensure that space-charge effects are included. The RPIC model is fully three dimensional and has been implemented in two dimensions on the Accelerated Strategic Computing Initiative (ASCI) parallel computer at Los Alamos National Laboratory, and the resulting simulation code has been named ASPEN. The authors believe this code is the first particle-in-cell code capable of simulating the interaction between low-frequency and high-frequency parametric instabilities in multiple dimensions. Test simulations of stimulated Raman scattering, stimulated Brillouin scattering, and Langmuir decay instability are presented
Mullai, P; Rene, Eldon R; Sridevi, K
2013-01-01
Mangrove sediments host rich assemblages of microorganisms, predominantly mixed bacterial cultures, which can be efficiently used for biohydrogen production through anaerobic dark fermentation. The influence of process parameters such as effect of initial glucose concentration, initial medium pH, and trace metal (Fe(2+)) concentration was investigated in this study. A maximum hydrogen yield of 2.34, 2.3, and 2.6 mol H2 mol(-1) glucose, respectively, was obtained under the following set of optimal conditions: initial substrate concentration-10,000 mg L(-1), initial pH-6.0, and ferrous sulphate concentration-100 mg L(-1), respectively. The addition of trace metal to the medium (100 mg L(-1) FeSO4 ·7H2O) enhanced the biohydrogen yield from 2.3 mol H2 mol(-1) glucose to 2.6 mol H2 mol(-1) glucose. Furthermore, the experimental data was subjected to kinetic analysis and the kinetic constants were estimated with the help of well-known kinetic models available in the literature, namely, Monod model, logistic model and Luedeking-Piret model. The model fitting was found to be in good agreement with the experimental observations, for all the models, with regression coefficient values >0.92. PMID:24319679
Modelling phytate degradation kinetics in soaked wheat and barley
DEFF Research Database (Denmark)
Blaabjerg, Karoline; Strathe, A B; Poulsen, Hanne Damgaard
2012-01-01
or Phytase 2 had no effect on the degradation of phytate. The F0 was greater in the heat-treated barley compared with the heat-treated wheat (0.19 vs. 0.14; P=0.02; Phytase 1). Heat-treatment of the cereals increased the F0 from 0.05 to 0.15 (P=0.0007; Phytase 2). The K was lower in the non-heat-treated...... wheat compared with the non-heat-treated barley (averaging 23.3 vs. 43.5 h), whereas K was higher in the wheat compared with the barley (averaging 12.3 vs. 11.1 h; P=0.02 and P=0.006; Phytase 1 and Phytase 2) when the cereals were heat-treated. In conclusion, the GMM function is a suitable model for......The objective of this study was to identify an appropriate mathematical function describing the in vitro phytate degradation profile of soaked wheat or barley (20 °C; 1 cereal: 2.75 water (w/w)) as affected by heat-treatment (stem pelleting at 90 °C) and phytase addition (Phytase 1: 0, 250, 500...
Multivariate moment closure techniques for stochastic kinetic models
Energy Technology Data Exchange (ETDEWEB)
Lakatos, Eszter, E-mail: e.lakatos13@imperial.ac.uk; Ale, Angelique; Kirk, Paul D. W.; Stumpf, Michael P. H., E-mail: m.stumpf@imperial.ac.uk [Department of Life Sciences, Centre for Integrative Systems Biology and Bioinformatics, Imperial College London, London SW7 2AZ (United Kingdom)
2015-09-07
Stochastic effects dominate many chemical and biochemical processes. Their analysis, however, can be computationally prohibitively expensive and a range of approximation schemes have been proposed to lighten the computational burden. These, notably the increasingly popular linear noise approximation and the more general moment expansion methods, perform well for many dynamical regimes, especially linear systems. At higher levels of nonlinearity, it comes to an interplay between the nonlinearities and the stochastic dynamics, which is much harder to capture correctly by such approximations to the true stochastic processes. Moment-closure approaches promise to address this problem by capturing higher-order terms of the temporally evolving probability distribution. Here, we develop a set of multivariate moment-closures that allows us to describe the stochastic dynamics of nonlinear systems. Multivariate closure captures the way that correlations between different molecular species, induced by the reaction dynamics, interact with stochastic effects. We use multivariate Gaussian, gamma, and lognormal closure and illustrate their use in the context of two models that have proved challenging to the previous attempts at approximating stochastic dynamics: oscillations in p53 and Hes1. In addition, we consider a larger system, Erk-mediated mitogen-activated protein kinases signalling, where conventional stochastic simulation approaches incur unacceptably high computational costs.
Multivariate moment closure techniques for stochastic kinetic models.
Lakatos, Eszter; Ale, Angelique; Kirk, Paul D W; Stumpf, Michael P H
2015-09-01
Stochastic effects dominate many chemical and biochemical processes. Their analysis, however, can be computationally prohibitively expensive and a range of approximation schemes have been proposed to lighten the computational burden. These, notably the increasingly popular linear noise approximation and the more general moment expansion methods, perform well for many dynamical regimes, especially linear systems. At higher levels of nonlinearity, it comes to an interplay between the nonlinearities and the stochastic dynamics, which is much harder to capture correctly by such approximations to the true stochastic processes. Moment-closure approaches promise to address this problem by capturing higher-order terms of the temporally evolving probability distribution. Here, we develop a set of multivariate moment-closures that allows us to describe the stochastic dynamics of nonlinear systems. Multivariate closure captures the way that correlations between different molecular species, induced by the reaction dynamics, interact with stochastic effects. We use multivariate Gaussian, gamma, and lognormal closure and illustrate their use in the context of two models that have proved challenging to the previous attempts at approximating stochastic dynamics: oscillations in p53 and Hes1. In addition, we consider a larger system, Erk-mediated mitogen-activated protein kinases signalling, where conventional stochastic simulation approaches incur unacceptably high computational costs. PMID:26342359
Multivariate moment closure techniques for stochastic kinetic models
International Nuclear Information System (INIS)
Stochastic effects dominate many chemical and biochemical processes. Their analysis, however, can be computationally prohibitively expensive and a range of approximation schemes have been proposed to lighten the computational burden. These, notably the increasingly popular linear noise approximation and the more general moment expansion methods, perform well for many dynamical regimes, especially linear systems. At higher levels of nonlinearity, it comes to an interplay between the nonlinearities and the stochastic dynamics, which is much harder to capture correctly by such approximations to the true stochastic processes. Moment-closure approaches promise to address this problem by capturing higher-order terms of the temporally evolving probability distribution. Here, we develop a set of multivariate moment-closures that allows us to describe the stochastic dynamics of nonlinear systems. Multivariate closure captures the way that correlations between different molecular species, induced by the reaction dynamics, interact with stochastic effects. We use multivariate Gaussian, gamma, and lognormal closure and illustrate their use in the context of two models that have proved challenging to the previous attempts at approximating stochastic dynamics: oscillations in p53 and Hes1. In addition, we consider a larger system, Erk-mediated mitogen-activated protein kinases signalling, where conventional stochastic simulation approaches incur unacceptably high computational costs
Molecular mechanisms of protein aggregation from global fitting of kinetic models.
Meisl, Georg; Kirkegaard, Julius B; Arosio, Paolo; Michaels, Thomas C T; Vendruscolo, Michele; Dobson, Christopher M; Linse, Sara; Knowles, Tuomas P J
2016-02-01
The elucidation of the molecular mechanisms by which soluble proteins convert into their amyloid forms is a fundamental prerequisite for understanding and controlling disorders that are linked to protein aggregation, such as Alzheimer's and Parkinson's diseases. However, because of the complexity associated with aggregation reaction networks, the analysis of kinetic data of protein aggregation to obtain the underlying mechanisms represents a complex task. Here we describe a framework, using quantitative kinetic assays and global fitting, to determine and to verify a molecular mechanism for aggregation reactions that is compatible with experimental kinetic data. We implement this approach in a web-based software, AmyloFit. Our procedure starts from the results of kinetic experiments that measure the concentration of aggregate mass as a function of time. We illustrate the approach with results from the aggregation of the β-amyloid (Aβ) peptides measured using thioflavin T, but the method is suitable for data from any similar kinetic experiment measuring the accumulation of aggregate mass as a function of time; the input data are in the form of a tab-separated text file. We also outline general experimental strategies and practical considerations for obtaining kinetic data of sufficient quality to draw detailed mechanistic conclusions, and the procedure starts with instructions for extensive data quality control. For the core part of the analysis, we provide an online platform (http://www.amylofit.ch.cam.ac.uk) that enables robust global analysis of kinetic data without the need for extensive programming or detailed mathematical knowledge. The software automates repetitive tasks and guides users through the key steps of kinetic analysis: determination of constraints to be placed on the aggregation mechanism based on the concentration dependence of the aggregation reaction, choosing from several fundamental models describing assembly into linear aggregates and
Improved nodal kinetics data model for BWR transient calculations
International Nuclear Information System (INIS)
Delayed neutrons are emitted at considerably lower energies than prompt neutrons, and this fact can be clearly seen in a multi-group formulation but cannot be directly accounted for in a 2-group representation. Hence, traditionally, effective delayed neutron fractions were utilized in 2-group core transient calculations. These effective fractions are computed during the standard two-dimensional lattice physics calculations that are used to generate the nodal cross-section data libraries that are needed in steady-state and transient nodal diffusion calculations. The usual state representation of the effective delayed neutron fractions is not able to capture the fast neutron spectrum variations that may be encountered during some transients. As an alternative, a model that treats the effective delayed neutron fraction as the product of the physical delayed neutron fraction and the delayed neutron importance factor was proposed in an earlier work. The physical fractions are then assumed to be dependent on fuel exposure only while the importance factor is considered dependent on two fast neutron spectrum ratios that are non-linearly updated during a transient. This state representation of the importance factor facilitates a proper response to fast neutron spectrum changes during a transient. In this paper the utility of the importance factor method to respond and capture fast neutron spectrum changes during a transient is tested for a simple three-dimensional Boiling Water Reactor mini-core rod-withdrawal type problem. The reference result for this transient is generated by means of a 24-group nodal diffusion calculation in which the prompt and delayed neutron emission spectra are explicitly treated. It is demonstrated that a 2-group transient calculation using the importance factor approach is capable of achieving a significantly higher level of accuracy than the traditional method and that good agreement with multi-group calculations can be expected. (authors)
Modeling the heating and atomic kinetics of a photoionized neon plasma experiment
Lockard, Tom E.
Motivated by gas cell photoionized plasma experiments performed by our group at the Z facility of Sandia National Laboratories, we discuss in this dissertation a modeling study of the heating and ionization of the plasma for conditions characteristic of these experiments. Photoionized plasmas are non-equilibrium systems driven by a broadband x-ray radiation flux. They are commonly found in astrophysics but rarely seen in the laboratory. Several modeling tools have been employed: (1) a view-factor computer code constrained with side x-ray power and gated monochromatic image measurements of the z-pinch radiation, to model the time-history of the photon-energy resolved x-ray flux driving the photoionized plasma, (2) a Boltzmann self-consistent electron and atomic kinetics model to simulate the electron distribution function and configuration-averaged atomic kinetics, (3) a radiation-hydrodynamics code with inline non-equilibrium atomic kinetics to perform a comprehensive numerical simulation of the experiment and plasma heating, and (4) steady-state and time-dependent collisional-radiative atomic kinetics calculations with fine-structure energy level description to assess transient effects in the ionization and charge state distribution of the plasma. The results indicate that the photon-energy resolved x-ray flux impinging on the front window of the gas cell is very well approximated by a linear combination of three geometrically-diluted Planckian distributions. Knowledge of the spectral details of the x-ray drive turned out to be important for the heating and ionization of the plasma. The free electrons in the plasma thermalize quickly relative to the timescales associated with the time-history of the x-ray drive and the plasma atomic kinetics. Hence, electrons are well described by a Maxwellian energy distribution of a single temperature. This finding is important to support the application of a radiation-hydrodynamic model to simulate the experiment. It is found
Experimental study and modeling of the kinetics of refrigerant hydrate formation
International Nuclear Information System (INIS)
Highlights: • The kinetics of the hydrate formation of three refrigerant blends is studied. • The refrigerants include three alternative refrigerants R407C, R410A and R507C. • A kinetic model is developed. • The induction time, apparent rate constant and the rate of hydrate formation are particularly studied. • The effect of sodium dodecyl sulfate (SDS) on the hydrate nucleation rate is investigated. - Abstract: The purpose of this study was to identify compatible hydrate forming-refrigerants suitable for air-conditioning systems. The main challenge in designing an air conditioning system which utilises refrigerant hydrates as a media for storage of cold energy is the rate of formation and dissociation of the refrigerant hydrates. Hence, in this experimental study the kinetics of hydrate formation of three refrigerant blends, viz. R407C, R410A and R507C have been investigated. The induction time for hydrate formation, apparent rate constant of the hydrate reaction, water to hydrate conversion during hydrate growth, storage capacity, and the rate of hydrate formation of these refrigerants at various pressures and temperatures have been obtained using a kinetic model. The effect of sodium dodecyl sulfate (SDS) on the hydrate nucleation rate was also investigated
Equilibrium models and kinetic for the adsorption of methylene blue on Co-hectorites
International Nuclear Information System (INIS)
The adsorption of methylene blue (MB) onto the surface of cobalt doping hectorite (Co-hectorite) was systematically studied. The physical properties of Co-hectorites were investigated, where characterizations were carried out by X-ray diffraction (XRD) and Electron Diffraction Spectrum (EDS) techniques, and morphology was examined by nitrogen adsorption. The sample with a Co content 5% (m/m) had a higher specific surface area than other Co-hectorites. The pore diameters were distributed between 2.5 and 5.0 nm. The adsorption results revealed that Co-hectorite surfaces possessed effective interactions with MB and bases, and greatest adsorption capacity achieved with Co content 5%, where the best-fit isotherm model was the Langmuir adsorption model. Kinetic studies were fitted to the pseudo-second-order kinetic model. The intraparticle diffusion was not the rate-limiting step for the whole reaction.
Empirical modeling the ultrasound-assisted base-catalyzed sunflower oil methanolysis kinetics
Directory of Open Access Journals (Sweden)
Avramović Jelena M.
2012-01-01
Full Text Available The ultrasound-assisted sunflower oil methanolysis catalyzed by KOH was studied to define a simple empirical kinetic model useful for reactor design without complex computation. It was assumed that the neutralization of free fatty acids and the saponification reaction were negligible. The methanolysis process rate was observed to be controlled by the mass transfer limitation in the initial heterogeneous regime and by the chemical reaction in the later pseudo-homogeneous regime. The model involving the irreversible second-order kinetics was established and used for simulation of the triacylglycerol conversion and the fatty acid methyl esters formation in the latter regime. A good agreement between the proposed model and the experimental data in the chemically controlled regime was found.
Rudzinski, Joseph F; Bereau, Tristan
2016-01-01
Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between simulated and reference (e.g., from experiments or higher-level simulations) observables. To bound the microscopic information generated by computer simulations within reference measurements, we propose a method that reweights the microscopic transitions of the system to improve consistency with a set of coarse kinetic observables. The method employs the well-developed Markov state modeling framework to efficiently link microscopic dynamics with long-time scale constraints, thereby consistently addressing a wide range of time scales. To emphasize the robustness of the method, we consider two distinct coarse-grained models with significant kinetic inconsistencies. When applied to the simulated conformational dynamics of small peptides, the reweighting procedure systematically ...
Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys
International Nuclear Information System (INIS)
The mechanical properties and radiation tolerance of nanostructured ferritic alloys rely on a dense population of nanometer-scale Y–Ti oxides. The stability of these nano-oxides during extended service is critical in high temperature applications. Here, a model framework is developed for the thermodynamics and kinetics of Y–Ti oxide nucleation, growth and coarsening. The model, which is based upon available thermodynamic and kinetic data as well as key density functional theory calculations, shows that nano-oxide nucleation and growth are highly driven and that pipe diffusion is the dominant mode of their coarsening, in agreement with previous analyses of experimental high temperature data. The model predicts that the nano-oxides are thermally stable for 80 or more years below 1175 K. This analysis also provides insights into the effect of O and Ti on nano-oxide sizes, and on optimization of alloy microstructure
A new kinetic model of ultrasound-assisted extraction of polysaccharides from Chinese chive.
Zhang, Wei-Nan; Zhang, Hai-Lin; Lu, Chao-Qun; Luo, Jian-Ping; Zha, Xue-Qiang
2016-12-01
Chinese chive, a famous green vegetable, is widely cultivated in the Asia. In the present study, we found that ultrasound caused the degradation of Chinese chive polysaccharides (CCP) in the process of extraction. Since lacking the consideration of polysaccharide degradation, the traditional kinetic models can not reflect the real extraction process of CCP. Therefore, a modified kinetic model was thus established by introducing a parameter of degradation coefficient based on the Fick's second law, suggesting the diffusion and degradation of CCP is highly dependent on the ultrasonic power, extraction temperature and solid-liquid ratio. According to this modified model, the maximum CCP yield was obtained under an optimal extraction condition including extraction temperature 37°C, ultrasonic power 458 w, extraction time 30min and solid-liquid ratio 1:32. The objective polysaccharides responding to ultrasound were shown to be four different fractions, contributing to the increased diffusion and degradation of CCP by ultrasound treatment. PMID:27374533
A capacity fade model for lithium-ion batteries including diffusion and kinetics
International Nuclear Information System (INIS)
A one dimensional model incorporating solvent diffusion and kinetics of solid electrolyte interphase (SEI) formation is developed to study capacity fade in lithium ion batteries. The model assumes that solvent diffuses through the SEI (solid electrolyte interphase) and undergoes a two electron reduction at the carbon SEI interface. The kinetics of the reduction reaction at the SEI–electrolyte interface and the solvent diffusivity are seen to be the most important parameters governing SEI formation. The capacity loss is seen to be a function of the thickness of the SEI layer and is seen to vary linearly over time. The rate constant governing SEI formation and solvent diffusivity are seen to follow Arrhenius type relationships. The model results are compared with and are found to be in good agreement with experimental data.
Energy Technology Data Exchange (ETDEWEB)
Lietzke, M. H.; Haag, W. R.
1979-01-01
A kinetic model for predicting the composition of chlorinated water discharged from power plants using fresh water for cooling was previously reported. The model has now been extended to be applicable to power plants located on estuaries or on the seacoast where saline water is used for cooling purposes. When chloride is added to seawater to prevent biofouling in cooling systems, bromine is liberated. Since this reaction proceeds at a finite rate there is a competition between the bromine (i.e., hypobromous acid) and the added chlorine (i.e., hypochlorous acid) for halogenation of any amine species present in the water. Hence not only chloramines but also bromamines and bromochloramines will be formed, with the relative concentrations a function of the pH, temperature, and salinity of the water. The kinetic model takes into account the chemical reactions leading to the formation and disappearance of the more important halamines and hypohalous acids likely to be encountered in chlorinated saline water.
A KINETIC MODEL FOR H2O2/UV PROCESS IN A COMPLETELY MIXED BATCH REACTOR. (R825370C076)
A dynamic kinetic model for the advanced oxidation process (AOP) using hydrogen peroxide and ultraviolet irradiation (H2O2/UV) in a completely mixed batch reactor (CMBR) is developed. The model includes the known elementary chemical and photochemical reac...
Development of Kinetic Models for the Liquid Phase Methanol (LPMEOH tm) Process
Energy Technology Data Exchange (ETDEWEB)
Xiang-Dong Peng
2002-06-01
This report covers our recent work on the kinetics of the LPMEOH{trademark} process. The major part of the report concerns the development of more robust kinetic models for the LPMEOH{trademark} reaction system. The development was needed to meet the requirements for more accurate process simulations over a wide range of conditions. To this end, kinetic experiments were designed based on commercial needs and a D-Optimal design package. A database covering 53 different conditions was built. Two new reactions were identified and added to the LPMEOH{trademark} reaction network. New rate models were developed for all 15 reactions in the system. The new rate models are more robust than the original ones, showing better fit to the experimental results over a wide range of conditions. Related to this model development are some new understandings about the sensitivity of rate models and their effects on catalyst life study. The last section of this report covers a separate topic: water injection to the LPMEOH{trademark} reactor and its effects on the LPMEOH{trademark} process. An investigation was made of whether water injection can enhance the reactor productivity and how this enhancement depends on the composition of the major syngas feed. A water injection condition that resulted in 32% enhancement in productivity was observed. A catalyst life test under this water injection condition was conducted and showed no negative effects of water injection on catalyst stability.
Duration of extracorporeal therapy in acute maple syrup urine disease: a kinetic model.
Phan, Véronique; Clermont, Marie-José; Merouani, Aicha; Litalien, Catherine; Tucci, Marisa; Lambert, Marie; Mitchell, Grant; Jouvet, Philippe
2006-05-01
Maple syrup urine disease (MSUD, MIM 248600) can be complicated by metabolic crises necessitating extracorporeal removal therapy (ECRT). Since leucine levels are usually not immediately available during therapy, an accurate kinetic model of leucine plasma levels during removal would be useful to establish the duration of ECRT. Such a kinetic model is available for neonates undergoing continuous ECRT (CECRT) with a leucine clearance>or=35 ml min-1 1.73 m-2. The current study tests the validity of this model in older children. Plasma leucine levels were obtained from eleven ECRT sessions [seven CECRT and four intermittent hemodialysis (HDi) sessions] in seven children aged 1-14 years. No hemodynamic instability or neurological complications were observed during treatment. HDi provided a higher leucine clearance and required shorter sessions than CECRT (5.4+/-0.6 vs. 17.1+/-6.0 h). All patients regained precrisis neurological status except for one patient who had severe neurological damage (severe cerebral edema) at the time of dialysis and subsequently died despite efficient leucine removal. A leucine clearance>or=50 ml min-1 1.73 m-2 is required to obtain a kinetic model similar to that reported in neonates, both with CECRT and HDi. This model should be helpful in predicting the duration of therapy needed to attain desired leucine levels. PMID:16518628
Parameter estimation for whole-body kinetic model of FDG metabolism
Institute of Scientific and Technical Information of China (English)
CUI Yunfeng; BAI Jing; CHEN Yingmao; TIAN Jiahe
2006-01-01
Based on the radioactive tracer [18F]2-fluoro-2-deoxy-D-glucose (FDG), positron emission tomography (PET), and compartment model, the tracer kinetic study has become an important method to investigate the glucose metabolic kinetics in human body.In this work, the kinetic parameters of three-compartment and four-parameter model for the FDG metabolism in the tissues of myocardium, lung, liver, stomach, spleen, pancreas, and marrow were estimated through some dynamic FDG-PET experiments. Together with published brain and skeletal muscle parameters, a relatively complete whole-body model was presented. In the liver model, the dual blood supply from the hepatic artery and the portal vein to the liver was considered for parameter estimation, and the more accurate results were obtained using the dual-input rather than the single arterial-input. The established whole-body model provides the functional information of FDG metabolism in human body. It can be used to further investigate the glucose metabolism, and also be used for the simulation and visualization of FDG metabolic process in human body.
A generalized cellular automata approach to modeling first order enzyme kinetics
Indian Academy of Sciences (India)
Abhishek Dutta; Saurajyoti Kar; Advait Apte; Ingmar Nopens; Denis Constales
2015-04-01
Biochemical processes occur through intermediate steps which are associated with the formation of reaction complexes. These enzyme-catalyzed biochemical reactions are inhibited in a number of ways such as inhibitors competing for the binding site directly, inhibitors deforming the allosteric site or inhibitors changing the structure of active substrate. Using an in silico approach, the concentration of various reaction agents can be monitored at every single time step, which are otherwise difficult to analyze experimentally. Cell-based models with discrete state variables, such as Cellular Automata (CA) provide an understanding of the organizational principles of interacting cellular systems to link the individual cell (microscopic) dynamics wit a particular collective (macroscopic) phenomenon. In this study, a CA model representing a first order enzyme kinetics with inhibitor activity is formulated. The framework of enzyme reaction rules described in this study is probabilistic. An extended von Neumann neighborhood with periodic boundary condition is implemented on a two-dimensional (2D) lattice framework. The effect of lattice-size variation is studied followed by a sensitivity analysis of the model output to the probabilistic parameters which represent various kinetic reaction constants in the enzyme kinetic model. This provides a deeper insight into the sensitivity of the CA model to these parameters. It is observed that cellular automata can capture the essential features of a discrete real system, consisting of space, time and state, structured with simple local rules without making complex implementations but resulting in complex but explainable patterns.
Kinetic model of force-free current sheets with non-uniform temperature
Energy Technology Data Exchange (ETDEWEB)
Kolotkov, D. Y.; Nakariakov, V. M. [Centre for Fusion, Space and Astrophysics, Physics Department, University of Warwick, Coventry (United Kingdom); Vasko, I. Y. [Space Research Institute, RAS, Moscow (Russian Federation)
2015-11-15
The kinetic model of a one-dimensional force-free current sheet (CS) developed recently by Harrison and Neukirch [Phys. Rev. Lett. 102(13), 135003 (2009)] predicts uniform distributions of the plasma temperature and density across the CS. However, in realistic physical systems, inhomogeneities of these plasma parameters may arise quite naturally due to the boundary conditions or local plasma heating. Moreover, as the CS spatial scale becomes larger than the characteristic kinetic scales (the regime often referred to as the MHD limit), it should be possible to set arbitrary density and temperature profiles. Thus, an advanced model has to allow for inhomogeneities of the macroscopic plasma parameters across the CS, to be consistent with the MHD limit. In this paper, we generalise the kinetic model of a force-free current sheet, taking into account the inhomogeneity of the density and temperature across the CS. In the developed model, the density may either be enhanced or depleted in the CS central region. The temperature profile is prescribed by the density profile, keeping the plasma pressure uniform across the CS. All macroscopic parameters, as well as the distribution functions for the protons and electrons, are determined analytically. Applications of the developed model to current sheets observed in space plasmas are discussed.