Accurately predicting reactive flow is a challenge when characterizing an explosive under external shock stimuli as the shock initiation time is on the order of a microsecond.The present study constructs a new Ignitio...Accurately predicting reactive flow is a challenge when characterizing an explosive under external shock stimuli as the shock initiation time is on the order of a microsecond.The present study constructs a new Ignition-Growth reaction rate model,which can describe the shock initiation processes of explosives with different initial densities,particle sizes and loading pressures by only one set of model parameters.Compared with the Lee-Tarver reaction rate model,the new Ignition-Growth reaction rate model describes better the shock initiation process of explosives and requires fewer model parameters.Moreover,the shock initiation of a 2,4-Dinitroanisole(DNAN)-based melt-cast explosive RDA-2(DNAN/HMX(octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazoncine)/aluminum)are investigated both experimentally and numerically.A series of shock initiation experiments is performed with manganin piezoresistive pressure gauges and corresponding numerical simulations are carried out with the new Ignition-Growth reaction rate model.The RDA-2 explosive is found to have higher critical initiation pressure and lower shock sensitivity than traditional explosives(such as the Comp.B explosive).The calibrated reaction rate model parameters of RDA-2 could provide numerical basis for its further application.展开更多
A melt-cast Duan-Zhang-Kim(DZK)mesoscopic reaction rate model is developed for the shock initiation of melt-cast explosives based on the pore collapse hot-spot ignition mechanism.A series of shock initiation experimen...A melt-cast Duan-Zhang-Kim(DZK)mesoscopic reaction rate model is developed for the shock initiation of melt-cast explosives based on the pore collapse hot-spot ignition mechanism.A series of shock initiation experiments was performed for the Comp B melt-cast explosive to estimate effects of the loading pressure and the particle size of granular explosive component,and the mesoscopic model is validated against the experimental data.Further numerical simulations indicate that the initial density and formula proportion greatly affect the hot-spot ignition of melt-cast explosives.展开更多
The theoretical cross section calculations for the astrophysical p process are needed because most of the related reactions are technically very difficult to be measured in the laboratory. Even if the reaction was mea...The theoretical cross section calculations for the astrophysical p process are needed because most of the related reactions are technically very difficult to be measured in the laboratory. Even if the reaction was measured,most of the measured reactions have been carried out at the higher energy range from the astrophysical energies.Therefore, almost all cross sections needed for p process simulation have to be theoretically calculated or extrapolated to the astrophysical energies.^(112)Sn(α,γ)^(116)Te is an important reaction for the p process nucleosynthesis. The theoretical cross section of ^(112)Sn(α,γ)^(116)Te reaction was investigated for different global optical model potentials,level density, and strength function models at the astrophysically interested energies. Astrophysical S factors were calculated and compared with experimental data available in the EXFOR database. The calculation with the optical model potential of the dispersive model by Demetriou et al., and the back-shifted Fermi gas level density model and Brink-Axel Lorentzian strength function model best served to reproduce experimental results at an astrophysically relevant energy region. The reaction rates were calculated with these model parameters at the p process temperature and compared with the current version of the reaction rate library Reaclib and Starlib.展开更多
Through the study of the kinetics of dimethyl ether steam reforming reaction, a two-dimensional model of the reactor is established. At the same time, rate equations of simplified elementary reactions of DME steam ref...Through the study of the kinetics of dimethyl ether steam reforming reaction, a two-dimensional model of the reactor is established. At the same time, rate equations of simplified elementary reactions of DME steam reforming reaction are deduced by the mechanism of Langmuir-Hinshel-wood, and the rate constants are obtained by correcting the pre-exponential factor of Arrhenius equation. Finally, the analog data of DME steam reforming reaction under a variety of conditions are obtained, and making a simulation diagram. The two-dimensional model is substantially correct because of the analog data more in line with a variety of knowledge.展开更多
The demanganization reaction kinetics of carbon-saturated liquid iron with an eight-component slag consisting of CaO–SiO2–MgO–FeO–MnO–Al2O3–TiO2–CaF2 was investigated at 1553, 1623, and 1673 K in this study. Th...The demanganization reaction kinetics of carbon-saturated liquid iron with an eight-component slag consisting of CaO–SiO2–MgO–FeO–MnO–Al2O3–TiO2–CaF2 was investigated at 1553, 1623, and 1673 K in this study. The rate-controlling step（RCS） for the demanganization reaction with regard to the hot metal pretreatment conditions was studied via kinetics analysis based on the fundamental equation of heterogeneous reaction kinetics. From the temperature dependence of the mass transfer coefficient of a transition-metal oxide（MnO）, the apparent activation energy of the demanganization reaction was estimated to be 189.46 kJ·mol^–1 in the current study, which indicated that the mass transfer of MnO in the molten slag controlled the overall rate of the demanganization reaction. The calculated apparent activation energy was slightly lower than the values reported in the literature for mass transfer in a slag phase. This difference was attributed to an increase in the ＂specific reaction interface＂（SRI） value, either as a result of turbulence at the reaction interface or a decrease of the absolute amount of slag phase during sampling, and to the addition of calcium fluoride to the slag.展开更多
The properties of nonadiabatic trapping models of the reaction NH+H -N+H, are investigated in a collinear model as \veil as a non-collinear thermal reaction on the basis of theintrinsic reaction coordinate (IRC) intbr...The properties of nonadiabatic trapping models of the reaction NH+H -N+H, are investigated in a collinear model as \veil as a non-collinear thermal reaction on the basis of theintrinsic reaction coordinate (IRC) intbrmation obtained by ah initio calculations at QCISD/631 IG** ie\el. Using the unitied statistical theory fornonadiabatic trapping models. the thermal rateconstants over the temperature range of 2000-3000K are computed which are in excellent agreementwith the experiment results.展开更多
Ammonium nitrate and fuel oil(ANFO)based explosive is a classic example of non-ideal high explosives.Its detonation is characterized by a strong dependence of detonation parameters on explosive charge diameter,presenc...Ammonium nitrate and fuel oil(ANFO)based explosive is a classic example of non-ideal high explosives.Its detonation is characterized by a strong dependence of detonation parameters on explosive charge diameter,presence and characteristics of confinement,as well as incomplete consumption of explosive at the sonic point.In this work we propose a detonation model based on the Wood-Kirkwood(WK)theory coupled with the thermochemical code EXPLO5 and supplemented with reaction rate models.Our objective is to analyze the validity of the model for highly non-ideal ANFO explosives,with emphasis on effect of reaction rate models.It was found that both single-step and two-step pressure-based models can be calibrated to reproduce experimental detonation velocity-charge radius data of ANFO at radii significantly above the failure radius(i.e.for D/D_(id)>~0.6).Single-step pressure-based model,with the pressure exponent equal to 1.4,proved to be the most accurate,even in the vicinity of the failure radius.The impact of the rate models is most evident on temporal(and spatial)distribution of flow parameters in detonation driving zone,especially when it comes to the conversion and width of detonation driving zone.展开更多
A kinetic study of biogas production from Urban Solid Waste (USW) generated in Dar es Salaam city (Tanzania) is presented. An experimental bioreactor simulating mesophilic conditions of most USW landfills was develope...A kinetic study of biogas production from Urban Solid Waste (USW) generated in Dar es Salaam city (Tanzania) is presented. An experimental bioreactor simulating mesophilic conditions of most USW landfills was developed. The goal of the study was to generate the kinetic order of reaction with respect to biodegradable organic waste and use it to model biogas production from food residues mixed with fruit waste. Anaerobic biodegradation was employed under temperature range of 28℃ - 38℃. The main controls were leachate recirculation and pH adjustments to minimize acid inhibitory effects and accelerate waste biodegradation. The experimental setup comprised of three sets of bioreactors. A biodegradation rate law in differential form was proposed and the numerical values of kinetic order and rate constant were determined using initial rate method as 0.994 and 0.3093 mol0.006·day-1, respectively. Results obtained were consistent with that found in literature and model predictions were in reasonable agreement with experimental data.展开更多
Iron tetranitrosyl complex bearing the thiosulfate ligand (TNIC) is an efficient nitrogen monoxide donor (NO). He shows antitumor properties and may be used as an original drug for the therapy of acute coronary syndro...Iron tetranitrosyl complex bearing the thiosulfate ligand (TNIC) is an efficient nitrogen monoxide donor (NO). He shows antitumor properties and may be used as an original drug for the therapy of acute coronary syndrome. In this work, the reaction of the TNIC with adenosine triphosphoric acid (ATP) was studied. Formation of the products for the reaction of ATP with TNIC was shown by electronic microscopy. The kinetics of the reaction was controlled by spectrofluorometric method, and the complexation constant was measured. The mechanism of interaction of ATP with TNIC was proposed, and the relevant kinetic model satisfactorily described the experimental data, which permitted to calculate the rate constants for these process stages. NMR, IR, and M?ssbauer studies were used for determination of the reaction product structure. NMR study showed TNIC interaction only with adenine part of ATP. The method of IR spectroscopy identified both the absence NO in the reaction products and the occurrence of new Fe-S and Fe-N bonds. M?ssbauer study showed that iron in the reaction products was presented by two forms: Fe(II) and Fe(III). Thus, the structures for the [ATP-Fe2+S] and [ATP-Fe3+S] complexes were proposed.展开更多
The existence and stability of periodic solution of competing reaction-diffusion models with grazing rates in population dynamics are discussed in this paper, the sufficient conditions are obtained for existence of a ...The existence and stability of periodic solution of competing reaction-diffusion models with grazing rates in population dynamics are discussed in this paper, the sufficient conditions are obtained for existence of a globally asymptotically stable strictly positive spatial homogeneity periodic solution by methods of comparison theory Brouwer’s fixed point theorem and Liapunov function.展开更多
基金supported by the Innovative Group of Material and Structure Impact Dynamics(Grant No.11521062)。
文摘Accurately predicting reactive flow is a challenge when characterizing an explosive under external shock stimuli as the shock initiation time is on the order of a microsecond.The present study constructs a new Ignition-Growth reaction rate model,which can describe the shock initiation processes of explosives with different initial densities,particle sizes and loading pressures by only one set of model parameters.Compared with the Lee-Tarver reaction rate model,the new Ignition-Growth reaction rate model describes better the shock initiation process of explosives and requires fewer model parameters.Moreover,the shock initiation of a 2,4-Dinitroanisole(DNAN)-based melt-cast explosive RDA-2(DNAN/HMX(octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazoncine)/aluminum)are investigated both experimentally and numerically.A series of shock initiation experiments is performed with manganin piezoresistive pressure gauges and corresponding numerical simulations are carried out with the new Ignition-Growth reaction rate model.The RDA-2 explosive is found to have higher critical initiation pressure and lower shock sensitivity than traditional explosives(such as the Comp.B explosive).The calibrated reaction rate model parameters of RDA-2 could provide numerical basis for its further application.
基金the National Natural Science Foundation of China(Grant No.11772056)the NSAF Joint Fund(Grants No.U1630113)and the Innovative Group of Material and Structure Impact Dynamics(Grant No.11521062)。
文摘A melt-cast Duan-Zhang-Kim(DZK)mesoscopic reaction rate model is developed for the shock initiation of melt-cast explosives based on the pore collapse hot-spot ignition mechanism.A series of shock initiation experiments was performed for the Comp B melt-cast explosive to estimate effects of the loading pressure and the particle size of granular explosive component,and the mesoscopic model is validated against the experimental data.Further numerical simulations indicate that the initial density and formula proportion greatly affect the hot-spot ignition of melt-cast explosives.
文摘The theoretical cross section calculations for the astrophysical p process are needed because most of the related reactions are technically very difficult to be measured in the laboratory. Even if the reaction was measured,most of the measured reactions have been carried out at the higher energy range from the astrophysical energies.Therefore, almost all cross sections needed for p process simulation have to be theoretically calculated or extrapolated to the astrophysical energies.^(112)Sn(α,γ)^(116)Te is an important reaction for the p process nucleosynthesis. The theoretical cross section of ^(112)Sn(α,γ)^(116)Te reaction was investigated for different global optical model potentials,level density, and strength function models at the astrophysically interested energies. Astrophysical S factors were calculated and compared with experimental data available in the EXFOR database. The calculation with the optical model potential of the dispersive model by Demetriou et al., and the back-shifted Fermi gas level density model and Brink-Axel Lorentzian strength function model best served to reproduce experimental results at an astrophysically relevant energy region. The reaction rates were calculated with these model parameters at the p process temperature and compared with the current version of the reaction rate library Reaclib and Starlib.
文摘Through the study of the kinetics of dimethyl ether steam reforming reaction, a two-dimensional model of the reactor is established. At the same time, rate equations of simplified elementary reactions of DME steam reforming reaction are deduced by the mechanism of Langmuir-Hinshel-wood, and the rate constants are obtained by correcting the pre-exponential factor of Arrhenius equation. Finally, the analog data of DME steam reforming reaction under a variety of conditions are obtained, and making a simulation diagram. The two-dimensional model is substantially correct because of the analog data more in line with a variety of knowledge.
基金support from the National Natural Science Foundation of China (Nos. U1560203 and 51274031)the Beijing Key Laboratory of Special Melting and Preparation of High-End Metal Materials in the School of Metallurgical and Ecological Engineering of University of Science and Technology Beijing, China
文摘The demanganization reaction kinetics of carbon-saturated liquid iron with an eight-component slag consisting of CaO–SiO2–MgO–FeO–MnO–Al2O3–TiO2–CaF2 was investigated at 1553, 1623, and 1673 K in this study. The rate-controlling step（RCS） for the demanganization reaction with regard to the hot metal pretreatment conditions was studied via kinetics analysis based on the fundamental equation of heterogeneous reaction kinetics. From the temperature dependence of the mass transfer coefficient of a transition-metal oxide（MnO）, the apparent activation energy of the demanganization reaction was estimated to be 189.46 kJ·mol^–1 in the current study, which indicated that the mass transfer of MnO in the molten slag controlled the overall rate of the demanganization reaction. The calculated apparent activation energy was slightly lower than the values reported in the literature for mass transfer in a slag phase. This difference was attributed to an increase in the ＂specific reaction interface＂（SRI） value, either as a result of turbulence at the reaction interface or a decrease of the absolute amount of slag phase during sampling, and to the addition of calcium fluoride to the slag.
文摘The properties of nonadiabatic trapping models of the reaction NH+H -N+H, are investigated in a collinear model as \veil as a non-collinear thermal reaction on the basis of theintrinsic reaction coordinate (IRC) intbrmation obtained by ah initio calculations at QCISD/631 IG** ie\el. Using the unitied statistical theory fornonadiabatic trapping models. the thermal rateconstants over the temperature range of 2000-3000K are computed which are in excellent agreementwith the experiment results.
基金the Croatian Science Foundation(HRZZ),Croatia,under the projects IP-2019-04-1618 and I-2243-2017.
文摘Ammonium nitrate and fuel oil(ANFO)based explosive is a classic example of non-ideal high explosives.Its detonation is characterized by a strong dependence of detonation parameters on explosive charge diameter,presence and characteristics of confinement,as well as incomplete consumption of explosive at the sonic point.In this work we propose a detonation model based on the Wood-Kirkwood(WK)theory coupled with the thermochemical code EXPLO5 and supplemented with reaction rate models.Our objective is to analyze the validity of the model for highly non-ideal ANFO explosives,with emphasis on effect of reaction rate models.It was found that both single-step and two-step pressure-based models can be calibrated to reproduce experimental detonation velocity-charge radius data of ANFO at radii significantly above the failure radius(i.e.for D/D_(id)>~0.6).Single-step pressure-based model,with the pressure exponent equal to 1.4,proved to be the most accurate,even in the vicinity of the failure radius.The impact of the rate models is most evident on temporal(and spatial)distribution of flow parameters in detonation driving zone,especially when it comes to the conversion and width of detonation driving zone.
文摘A kinetic study of biogas production from Urban Solid Waste (USW) generated in Dar es Salaam city (Tanzania) is presented. An experimental bioreactor simulating mesophilic conditions of most USW landfills was developed. The goal of the study was to generate the kinetic order of reaction with respect to biodegradable organic waste and use it to model biogas production from food residues mixed with fruit waste. Anaerobic biodegradation was employed under temperature range of 28℃ - 38℃. The main controls were leachate recirculation and pH adjustments to minimize acid inhibitory effects and accelerate waste biodegradation. The experimental setup comprised of three sets of bioreactors. A biodegradation rate law in differential form was proposed and the numerical values of kinetic order and rate constant were determined using initial rate method as 0.994 and 0.3093 mol0.006·day-1, respectively. Results obtained were consistent with that found in literature and model predictions were in reasonable agreement with experimental data.
文摘Iron tetranitrosyl complex bearing the thiosulfate ligand (TNIC) is an efficient nitrogen monoxide donor (NO). He shows antitumor properties and may be used as an original drug for the therapy of acute coronary syndrome. In this work, the reaction of the TNIC with adenosine triphosphoric acid (ATP) was studied. Formation of the products for the reaction of ATP with TNIC was shown by electronic microscopy. The kinetics of the reaction was controlled by spectrofluorometric method, and the complexation constant was measured. The mechanism of interaction of ATP with TNIC was proposed, and the relevant kinetic model satisfactorily described the experimental data, which permitted to calculate the rate constants for these process stages. NMR, IR, and M?ssbauer studies were used for determination of the reaction product structure. NMR study showed TNIC interaction only with adenine part of ATP. The method of IR spectroscopy identified both the absence NO in the reaction products and the occurrence of new Fe-S and Fe-N bonds. M?ssbauer study showed that iron in the reaction products was presented by two forms: Fe(II) and Fe(III). Thus, the structures for the [ATP-Fe2+S] and [ATP-Fe3+S] complexes were proposed.
文摘The existence and stability of periodic solution of competing reaction-diffusion models with grazing rates in population dynamics are discussed in this paper, the sufficient conditions are obtained for existence of a globally asymptotically stable strictly positive spatial homogeneity periodic solution by methods of comparison theory Brouwer’s fixed point theorem and Liapunov function.
