A simple algorithm is proposed for step-by-step time integration of stiff ODEs in Chemical Kinetics. No predictor-corrector technique is used within each step of the algorithm. It is assumed that species concentration...A simple algorithm is proposed for step-by-step time integration of stiff ODEs in Chemical Kinetics. No predictor-corrector technique is used within each step of the algorithm. It is assumed that species concentrations less than 10-6 mol·L-1 do not activate any chemical reaction. So, within each step, the time steplength Δt of the algorithm is determined from the fastest reaction rate maxR by the formula Δt = 10-6mol·L-1/max R. All the reversible elementary reactions occur simultaneously;however, by a simple book-keeping technique, the updating of species concentrations, within each step of the algorithm, is performed within each elementary reaction separately. The above proposed simple algorithm for Chemical Kinetics is applied to a simple model for hydrogen combustion with only five reversible elementary reactions (Initiation, Propagation, First and Second Branching, Termination by wall destruction) with six species (H2, O2, H, O, HO, H2O). These five reversible reactions are recommended in the literature as the most significant elementary reactions of hydrogen combustion [1] [2]. Based on the proposed here simple algorithm for Chemical Kinetics, applied to the global mechanism of proposed five reversible elementary reactions for hydrogen combustion, a simple and short computer program has been developed with only about 120 Fortran instructions. By this proposed program, the following are obtained: 1) The total species concentration of hydrogen combustion, starting from the sum of initial reactants concentrations [H2] + [O2], gradually diminishes, due to termination reaction by wall destruction, and tends to the final concentration of the product [H2O], that is to the 2/3 of its initial value, in accordance to the established overall stoichiometric reaction of hydrogen combustion 2H2 + O2 → 2H2O. 2) Time-histories for concentrations of main species H2, O2, H, H2O of hydrogen combustion, in explosion and equilibrium regions, obtained by the proposed program, are compared to corresponding ones obtained by accurate computational studies of [3]. 3) In the first step of the algorithm, the only nonzero species concentrations are those of reactants [H2], [O2]. So, the maximum reaction rate is that of the forward initiation reaction max R = Rif = kif[H2] [O2], where the rate constant kif is very slow. Thus, the first time steplength Δt1 = 10-6mol·L-1/max R results long in sec. After the first step, the sequences of all the following Δt’s are very short, in μsec. So, the first time steplength Δt1 can be considered as ignition delay time. 4) It is assumed that explosion corresponds to ignition delay time Δt1 t1 = 10 sec., can be considered as explosion limit curve. This curve is compared to the corresponding one obtained by the accurate computational studies of [2].展开更多
The first necessary condition for the onset of an earthquake is the penetration of explosive gas into an explosive zone as a result of physical or chemical reaction. The second necessary condition is to ensure the sub...The first necessary condition for the onset of an earthquake is the penetration of explosive gas into an explosive zone as a result of physical or chemical reaction. The second necessary condition is to ensure the subsequent propagation of the flame after ignition. The latter condition has made it possible to explain the impact of a cyclone on the emergence of 42 strongest earthquakes in the 21st century. If violation of this condition can be achieved with the help of vibrators or explosions, this will result in a decrease in the magnitude of an earthquake or even a complete prevention of earthquakes. Thus, the second condition is essentially a “pressure lock” that opens (with a decrease in the pressure caused by a cyclone), which leads to an earthquake or closes (with an increase in the pressure caused by an anticyclone or human interference using vibrators or explosions), which leads to earthquake prevention. Kinetic equations of the 2nd type were used to describe chemical reactions and obtain formulas for the precursor time, which made it possible to describe earthquakes of the chemical channel. The set of experimental time values of the earthquake precursor described by the physical model includes about 20% of all earthquakes;80% of earthquakes can be attributed to the chemical channel for earthquakes that occurred in Dushanbe in 1983. All earthquakes in Tiberias in June 2018 passed through the chemical channel, which can be concluded from the small magnitude of these earthquakes. Several proposals have been made, including: 1) creating a new sensor for the geochemical method, which allows determining the epicenter of a future earthquake;2) creating a network of stations with a new sensor for determining the epicenter and an atmospheric pressure meter installed at each station (this will determine if the “pressure lock” is closed by an anticyclone, which can lead to a decrease in the magnitude of an earthquake or even prevent an earthquake);3) installing vibrators in epicenters (or making daily explosions with explosives delivered by trucks, drones, airplanes or helicopters, which should lower the magnitudes of future dangerous earthquakes);4) alerting the public to the expected future earthquake;5) developing specialized vibrators for reducing the magnitude of an impending catastrophic earthquake. Thus, this article is a breakthrough, describing a new mechanism in earthquakes for understanding and theory of earthquakes, which are used for the vast majority of earthquakes, including for program to reduce the magnitude of dangerous earthquakes.展开更多
This investigation was carried out to establish a new domestic landfill gas(LFG)generation rate model that takes into account the impact of leachate recirculation.The first-order kinetics and two-stage reaction(FKTSR)...This investigation was carried out to establish a new domestic landfill gas(LFG)generation rate model that takes into account the impact of leachate recirculation.The first-order kinetics and two-stage reaction(FKTSR)model of the LFG generation rate includes mechanisms of the nutrient balance for biochemical reaction in two main stages.In this study,the FKTSR model was modified by the introduction of the outflow function and the organic acid conversion coefficient in order to represent the in-situ condition of nutrient loss through leachate.Laboratory experiments were carried out to simulate the impact of leachate recirculation and verify the modified FKTSR model.The model calibration was then calculated by using the experimental data.The results suggested that the new model was in line with the experimental data.The main parameters of the modified FKTSR model,including the LFG production potential(L0),the reaction rate constant in the first stage(K1),and the reaction rate constant in the second stage(K2)of 64.746 L,0.202 d^(–1),and 0.338 d^(–1),respectively,were comparable to the old ones of 42.069 L,0.231 d^(–1),and 0.231 d^(–1).The new model is better able to explain the mechanisms involved in LFG generation.展开更多
A theoretical model of chemical and vibrational kinetics of hydrogen oxidation is suggested based on the consistent account for the vibrational nonequilibrium of HO2 radical which forms in result of bimolecular recomb...A theoretical model of chemical and vibrational kinetics of hydrogen oxidation is suggested based on the consistent account for the vibrational nonequilibrium of HO2 radical which forms in result of bimolecular recombination H + O2 = HO2 in the vibrationally excited state. The chain branching H + O2 = O + OH and inhibiting H + O2 + M = HO2 + M formal reactions are considered (in the terms of elementary processes) as a general multi-channel process of forming, intramolecular energy redistribution between modes, relaxation, and monomolecular decay of the comparatively long-lived vibrationally excited HO2 radical which is capable to react and exchange of energy with another components of the mixture. The model takes into account the vibrational nonequilibrium for the starting (primary) H2 and O2 molecules, as well as the most important molecular intermediates HO2, OH, O2(1D), and the main reaction product H2O. The calculated results are compared with the shock tube experimental data for strongly diluted H2-O2 mixtures at 1000 T p < 4 atm. It is demonstrated that this approach is promising from the standpoint of reconciling the predictions of the theoretical model with experimental data obtained by different authors for various compositions and conditions using different methods. It is shown that the hydrogen-oxygen reaction proceeds in absence of vibrational equilibrium, and the vibrationally excited HO2 radical acts as a key intermediate in the principally important chain branching process. For T < 1500 K, the nature of hydrogen-oxygen reaction is especially nonequilibrium, and the vibrational nonequilibrium of HO2 radical is the essence of this process.展开更多
文摘A simple algorithm is proposed for step-by-step time integration of stiff ODEs in Chemical Kinetics. No predictor-corrector technique is used within each step of the algorithm. It is assumed that species concentrations less than 10-6 mol·L-1 do not activate any chemical reaction. So, within each step, the time steplength Δt of the algorithm is determined from the fastest reaction rate maxR by the formula Δt = 10-6mol·L-1/max R. All the reversible elementary reactions occur simultaneously;however, by a simple book-keeping technique, the updating of species concentrations, within each step of the algorithm, is performed within each elementary reaction separately. The above proposed simple algorithm for Chemical Kinetics is applied to a simple model for hydrogen combustion with only five reversible elementary reactions (Initiation, Propagation, First and Second Branching, Termination by wall destruction) with six species (H2, O2, H, O, HO, H2O). These five reversible reactions are recommended in the literature as the most significant elementary reactions of hydrogen combustion [1] [2]. Based on the proposed here simple algorithm for Chemical Kinetics, applied to the global mechanism of proposed five reversible elementary reactions for hydrogen combustion, a simple and short computer program has been developed with only about 120 Fortran instructions. By this proposed program, the following are obtained: 1) The total species concentration of hydrogen combustion, starting from the sum of initial reactants concentrations [H2] + [O2], gradually diminishes, due to termination reaction by wall destruction, and tends to the final concentration of the product [H2O], that is to the 2/3 of its initial value, in accordance to the established overall stoichiometric reaction of hydrogen combustion 2H2 + O2 → 2H2O. 2) Time-histories for concentrations of main species H2, O2, H, H2O of hydrogen combustion, in explosion and equilibrium regions, obtained by the proposed program, are compared to corresponding ones obtained by accurate computational studies of [3]. 3) In the first step of the algorithm, the only nonzero species concentrations are those of reactants [H2], [O2]. So, the maximum reaction rate is that of the forward initiation reaction max R = Rif = kif[H2] [O2], where the rate constant kif is very slow. Thus, the first time steplength Δt1 = 10-6mol·L-1/max R results long in sec. After the first step, the sequences of all the following Δt’s are very short, in μsec. So, the first time steplength Δt1 can be considered as ignition delay time. 4) It is assumed that explosion corresponds to ignition delay time Δt1 t1 = 10 sec., can be considered as explosion limit curve. This curve is compared to the corresponding one obtained by the accurate computational studies of [2].
文摘The first necessary condition for the onset of an earthquake is the penetration of explosive gas into an explosive zone as a result of physical or chemical reaction. The second necessary condition is to ensure the subsequent propagation of the flame after ignition. The latter condition has made it possible to explain the impact of a cyclone on the emergence of 42 strongest earthquakes in the 21st century. If violation of this condition can be achieved with the help of vibrators or explosions, this will result in a decrease in the magnitude of an earthquake or even a complete prevention of earthquakes. Thus, the second condition is essentially a “pressure lock” that opens (with a decrease in the pressure caused by a cyclone), which leads to an earthquake or closes (with an increase in the pressure caused by an anticyclone or human interference using vibrators or explosions), which leads to earthquake prevention. Kinetic equations of the 2nd type were used to describe chemical reactions and obtain formulas for the precursor time, which made it possible to describe earthquakes of the chemical channel. The set of experimental time values of the earthquake precursor described by the physical model includes about 20% of all earthquakes;80% of earthquakes can be attributed to the chemical channel for earthquakes that occurred in Dushanbe in 1983. All earthquakes in Tiberias in June 2018 passed through the chemical channel, which can be concluded from the small magnitude of these earthquakes. Several proposals have been made, including: 1) creating a new sensor for the geochemical method, which allows determining the epicenter of a future earthquake;2) creating a network of stations with a new sensor for determining the epicenter and an atmospheric pressure meter installed at each station (this will determine if the “pressure lock” is closed by an anticyclone, which can lead to a decrease in the magnitude of an earthquake or even prevent an earthquake);3) installing vibrators in epicenters (or making daily explosions with explosives delivered by trucks, drones, airplanes or helicopters, which should lower the magnitudes of future dangerous earthquakes);4) alerting the public to the expected future earthquake;5) developing specialized vibrators for reducing the magnitude of an impending catastrophic earthquake. Thus, this article is a breakthrough, describing a new mechanism in earthquakes for understanding and theory of earthquakes, which are used for the vast majority of earthquakes, including for program to reduce the magnitude of dangerous earthquakes.
基金the Specialized Research Fund for the Doctoral Program of Higher Education(No.20050027002)。
文摘This investigation was carried out to establish a new domestic landfill gas(LFG)generation rate model that takes into account the impact of leachate recirculation.The first-order kinetics and two-stage reaction(FKTSR)model of the LFG generation rate includes mechanisms of the nutrient balance for biochemical reaction in two main stages.In this study,the FKTSR model was modified by the introduction of the outflow function and the organic acid conversion coefficient in order to represent the in-situ condition of nutrient loss through leachate.Laboratory experiments were carried out to simulate the impact of leachate recirculation and verify the modified FKTSR model.The model calibration was then calculated by using the experimental data.The results suggested that the new model was in line with the experimental data.The main parameters of the modified FKTSR model,including the LFG production potential(L0),the reaction rate constant in the first stage(K1),and the reaction rate constant in the second stage(K2)of 64.746 L,0.202 d^(–1),and 0.338 d^(–1),respectively,were comparable to the old ones of 42.069 L,0.231 d^(–1),and 0.231 d^(–1).The new model is better able to explain the mechanisms involved in LFG generation.
文摘A theoretical model of chemical and vibrational kinetics of hydrogen oxidation is suggested based on the consistent account for the vibrational nonequilibrium of HO2 radical which forms in result of bimolecular recombination H + O2 = HO2 in the vibrationally excited state. The chain branching H + O2 = O + OH and inhibiting H + O2 + M = HO2 + M formal reactions are considered (in the terms of elementary processes) as a general multi-channel process of forming, intramolecular energy redistribution between modes, relaxation, and monomolecular decay of the comparatively long-lived vibrationally excited HO2 radical which is capable to react and exchange of energy with another components of the mixture. The model takes into account the vibrational nonequilibrium for the starting (primary) H2 and O2 molecules, as well as the most important molecular intermediates HO2, OH, O2(1D), and the main reaction product H2O. The calculated results are compared with the shock tube experimental data for strongly diluted H2-O2 mixtures at 1000 T p < 4 atm. It is demonstrated that this approach is promising from the standpoint of reconciling the predictions of the theoretical model with experimental data obtained by different authors for various compositions and conditions using different methods. It is shown that the hydrogen-oxygen reaction proceeds in absence of vibrational equilibrium, and the vibrationally excited HO2 radical acts as a key intermediate in the principally important chain branching process. For T < 1500 K, the nature of hydrogen-oxygen reaction is especially nonequilibrium, and the vibrational nonequilibrium of HO2 radical is the essence of this process.
