The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nan...The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nanoparticle,interfacial crystallization and dissolution are the main characteristics.The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution.The reaction rate increases with the decrease of particle diameter,however,the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations.Meanwhile,we found a negative exponential growth in the fraction of crystallized Al atoms,and the crystallinity of B2-NiAl(up to 20%)is positively correlated with the specific surface area of Al particle.This can be attributed to the formation mechanism of B2-NiAl by structural evolution of finite mixing layer near the collapsed interface.For shock melting of both Al particle and Ni matrix,the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet.In addition,the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement,which results in an almost constant reaction rate similar to the mechanical mixing process.展开更多
The orthogonal test was used to optimize the reaction conditions of roasting zinc oxide ore with NaOH aiming to comprehensively utilize zinc oxide ore.The optimized reaction conditions were molar ratio of NaOH to zinc...The orthogonal test was used to optimize the reaction conditions of roasting zinc oxide ore with NaOH aiming to comprehensively utilize zinc oxide ore.The optimized reaction conditions were molar ratio of NaOH to zinc oxide ore 6:1,roasting temperature 450°C,holding time 150 min.The molar ratio of NaOH to zinc oxide ore was the most predominant factor affecting the extraction ratios of zinc oxide and silica.The mineral phase transformations were investigated by testing the phases of specimens obtained at different temperatures.The process was that silica reacted with molten NaOH to form Na_2SiO_3 at first,then transformed into Na_4SiO_4 with temperature rising.ZnCO_3 and its decomposing product ZnO reacted with NaOH to form Na_2ZnO_2.Na_2ZnSiO_4was also obtained.The reaction rate was investigated using unreacted shrinking core model.Two models used were chemical reaction at the particle surface and diffusion through the product layer.The results indicated that the reaction rate was combine-controlled by two models.The activation energy and frequency factor were obtained as 24.12 k J/mol and 0.0682,respectively.展开更多
Ti-6Al-4V alloy powder was prepared through a two-step reduction of a mixture of TiO_(2),V_(2)O_(5) and Al_(2)O_(3) in this study.The oxide mixture was first reduced by Mg in MgCl_(2) at 750℃ in argon,where oxygen wa...Ti-6Al-4V alloy powder was prepared through a two-step reduction of a mixture of TiO_(2),V_(2)O_(5) and Al_(2)O_(3) in this study.The oxide mixture was first reduced by Mg in MgCl_(2) at 750℃ in argon,where oxygen was reduced to 2.47 wt%from 40.02 wt%.The oxygen content in the final powder was eventually reduced to an extremely low level(0.055 wt%)using calcium at 900℃ in argon,and the final powder had the composition of 90.12 wt%Ti,5.57 wt%Al,and 3.87 wt%V,which meets the standard specification of Ti-6Al-4V(ASTM F1108-09).Between the two reductions,a heat treatment step was designed to help controlling the specific surface area and particle size.The effect of the heat treatment temperature on the morphology,and composition uniformity of the powder was investigated in detail.Heat treatment above 1300℃ attributed to a dense powder with a controlled specific surface area.Thermodynamic modeling and experimental results indicated that onlyα-Ti enriched with Al andβ-Ti enriched with V exist in the final powder,and other possible phases including Al-Mg and Al-V were excluded.This study also offers a triple-step thermochemical process for producing high-purity Ti-based alloy powder.展开更多
Based on the existing form of Zn2 Si O4 in willemite, the chemical precipitation method was used to synthesize Zn2 Si O4.Through the orthogonal experimentation, the reaction conditions of melten Na OH decomposing Zn2 ...Based on the existing form of Zn2 Si O4 in willemite, the chemical precipitation method was used to synthesize Zn2 Si O4.Through the orthogonal experimentation, the reaction conditions of melten Na OH decomposing Zn2 Si O4 were optimized, and the optimal experimental conditions include reaction temperature of 400 °C, reaction time of 4 h, and alkaline-to-ore molar ratio of 20:1.Based on the optimized experiment, on-line detection for the alkali leaching was made by using Raman spectroscopy; XRD was used to analyze the structure of water leaching residue, to explore the reaction mechanism of Na OH decomposing Zn2 Si O4. The results show that during the reaction process, the Si — O bond in Si O4 is destroyed, and the Na OH inserts itself into the silicate lattice,producing an immediate Na2 Zn Si O4 product. After the alkali leaching process, Zn2+ can be separated from the Si O4 array, which can be released out of the silicate in the form of ZnO.展开更多
Micro-TATB particles with different sizes and 3D nanoporous TATB architectures with different specific surface areas were prepared through recrystallization to study short pulse duration shock initiation properties by...Micro-TATB particles with different sizes and 3D nanoporous TATB architectures with different specific surface areas were prepared through recrystallization to study short pulse duration shock initiation properties by electric gun technology.For micro-TATB,the initiation threshold significantly decreases with TATB average size ranging from 79.7μm to 0.5μm.For 3D nanoporous TATB architecture,the initiation threshold decreases and then increases with specific surface areas increased from 9.6 m^2/g to36.2 m^2/g.The lowest initiation thresholds are obtained for the micro-TATB with average sizes of 1.3μm and 0.5μm,and 3D nanoporous TATB architecture with specific surface area of 22.4 m^2/g.The shock initiation thresholds of micro-TATB and 3D nanoporous TATB architectures show significantly decreases with the porosity increased.The decomposition reaction and thermal conductivity properties were further investigated to understand the initial response mechanism.High porosity provides more collapse sites to generate high temperature for formation of hot spots.The low thermal conductivity and decomposition temperature could enhance the formation and ignition of the hot spots,and initial decomposition reaction of TATB.The effect of the decomposition temperature is higher than that of the thermal conductivity on the shock initiation properties.The enhanced decomposition reaction could pro mote energy release and transfer process from the ignition to the combustio n.This work offe rs a new insight to understand the effects of microstructure on the shock initiation properties and the initial response mechanism of TATB.展开更多
The role of oxygen and the generation of active radicals in the photocatalitic degradation of phenol were investigated using the eosin sensitized TiO2 as photocatalyst under visible light irradiation. Diffuse reflecta...The role of oxygen and the generation of active radicals in the photocatalitic degradation of phenol were investigated using the eosin sensitized TiO2 as photocatalyst under visible light irradiation. Diffuse reflectance spectra show that the absorbancy range of eosin/TiO2 is expanded from 378 nm (TiO2 ) to about 600 nm. The photocatalitic degradation of phenol is almost stopped when the eosin/TiO2 system is saturated with N2 , which indicates the significance of O2 . The addition of NaN 3 (a quencher of single oxygen) causes about a 62% decrease in the phenol degradation. The phenol degradation ratio is dropped from 92% to 75% when the isopropanol (a quencher of hydroxyl radical) is present in the system. The experimental results show that there are singlet oxygen and hydroxyl radical generated in the eosin/TiO2 system under visible light irradiation. The changes of absorbancy indicate that the hydrogen peroxide might be produced. Through the analysis and comparison, it is found that the singlet oxygen is the predominant active radical for the degradation of phenol.展开更多
Combined with the oxidizer anions and fuel cations,molecular perovskite energetic materials show a good potential.In this work,the combustion behavior and mechanism of metal fuel aluminium(Al)with molecular perovskite...Combined with the oxidizer anions and fuel cations,molecular perovskite energetic materials show a good potential.In this work,the combustion behavior and mechanism of metal fuel aluminium(Al)with molecular perovskite energetic material(H_(2)dabco)[NH4(ClO_(4))_(3)](DAP-4)as a high-energy oxidant was investigated.The DAP-4 based composites with metal fuel Al were designed and fabricated by the different mass ratios.Results showed that DAP-4 exhibits a good oxygen-supplied capacity for enhancing the combustion performance of Al.The maximum combustion heat of DAP-4/Al-3 at the Al/O mass ratio of 38:62 is up to 10,412 J/g in the inert gas,which is higher than those of other ratios and the mixtures of other energetic materials and Al.The evolution of pressure output,pressurization rate,and flame temperature was monitored for DAP-4/Al with different mass ratios.Composites DAP-4/Al/F were characterized by burning rates.The combustion reaction mechanism of metal fuel Al with DAP-4 as a high-energy oxidant was provided.DAP-4 was ignited firstly and released acid and oxidizing gases,which corroded Al_(2)O_(3)shells on Al particle surfaces and accelerated the combustion reaction with Al to release a lot of energy.This work offered a new idea that molecular perovskite energetic materials have great potential in the high-energy Al-based solid rocket propellants.展开更多
Isothermal experiments on the reduction of Fe_2O_3-Cr_2O_3-NiO(molar ratio of Fe-to-Cr-to-Ni is 3:2:2)by graphite were carried out at 1350–1550°C,and effects of various factors on reduction degree were studied.T...Isothermal experiments on the reduction of Fe_2O_3-Cr_2O_3-NiO(molar ratio of Fe-to-Cr-to-Ni is 3:2:2)by graphite were carried out at 1350–1550°C,and effects of various factors on reduction degree were studied.The results show that the reaction rate of the Fe_2O_3-Cr_2O_3-NiO system is fast during the initial period(reduction degree,α<38%),and then the rate decreases until the end of the reduction.Factors such as temperature,carbon content,sample size have a more significant effect during the final stage(α>38%).The metallic product formed at the initial stage(a Fe-Ni alloy)greatly promotes the reduction of Cr2O3 at the final stage.Further,during the reduction of Fe_2O_3-Cr_2O_3-NiO by carbon,interfacial reaction is the rate-controlling step and g(α)=1-(1-α)0.5 is the reaction mechanism for the initial stage,whereas two-dimensional diffusion is the rate-controlling step and f(α)=α+(1-α)ln(1-α)is the reaction mechanism for the final stage.The apparent activation energies are 55.43 k J/mol and 174.54 k J/mol for the initial and the final stages,respectively.展开更多
Combining a detailed catalytic surface reaction mechanism with noble metal and promoter elementary reactions, a new three-way catalytic converter(TWC) reaction mechanism is established. Based on the new mechanism, ste...Combining a detailed catalytic surface reaction mechanism with noble metal and promoter elementary reactions, a new three-way catalytic converter(TWC) reaction mechanism is established. Based on the new mechanism, steady condition numerical simulation is carried out, and the change of light-off temperatures and conversion efficiency with various SO2 contents is obtained. By grey relational analysis(GRA), the relational grade between conversion efficiency and SO2 content is obtained. And, the result shows that SO2 content has the most important influence on C3H6 and NOX conversion efficiency. This provides an important reference to the improvement of activity design of TWC, and may provide guidance for the condition design and optimization of TWC.展开更多
基金supported by the State Key Program of National Natural Science Foundation of China(Grant No.12132003)State Key Laboratory of Explosion Science and Technology(Grant No.QNKT20-07)。
文摘The shock-induced reaction mechanism and characteristics of Ni/Al system,considering an Al nanoparticle-embedded Ni single crystal,are investigated through molecular dynamics simulation.For the shock melting of Al nanoparticle,interfacial crystallization and dissolution are the main characteristics.The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution.The reaction rate increases with the decrease of particle diameter,however,the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations.Meanwhile,we found a negative exponential growth in the fraction of crystallized Al atoms,and the crystallinity of B2-NiAl(up to 20%)is positively correlated with the specific surface area of Al particle.This can be attributed to the formation mechanism of B2-NiAl by structural evolution of finite mixing layer near the collapsed interface.For shock melting of both Al particle and Ni matrix,the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet.In addition,the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement,which results in an almost constant reaction rate similar to the mechanical mixing process.
基金Projects(51774070,51204054)supported by the National Natural Science Foundation of ChinaProject(N150204009)supported by the Ministry of Education Basic Scientific Research Business Expenses,ChinaProject(2007CB613603)supported by the National Basic Research Program of China
文摘The orthogonal test was used to optimize the reaction conditions of roasting zinc oxide ore with NaOH aiming to comprehensively utilize zinc oxide ore.The optimized reaction conditions were molar ratio of NaOH to zinc oxide ore 6:1,roasting temperature 450°C,holding time 150 min.The molar ratio of NaOH to zinc oxide ore was the most predominant factor affecting the extraction ratios of zinc oxide and silica.The mineral phase transformations were investigated by testing the phases of specimens obtained at different temperatures.The process was that silica reacted with molten NaOH to form Na_2SiO_3 at first,then transformed into Na_4SiO_4 with temperature rising.ZnCO_3 and its decomposing product ZnO reacted with NaOH to form Na_2ZnO_2.Na_2ZnSiO_4was also obtained.The reaction rate was investigated using unreacted shrinking core model.Two models used were chemical reaction at the particle surface and diffusion through the product layer.The results indicated that the reaction rate was combine-controlled by two models.The activation energy and frequency factor were obtained as 24.12 k J/mol and 0.0682,respectively.
基金Project(52004342) supported by the National Natural Science Foundation of ChinaProject(150240015) supported by the Innovation-Driven Project of Central South University,ChinaProject(2021JJ20065) supported by the Natural Science Fund for Outstanding Young Scholar of Hunan Province,China。
文摘Ti-6Al-4V alloy powder was prepared through a two-step reduction of a mixture of TiO_(2),V_(2)O_(5) and Al_(2)O_(3) in this study.The oxide mixture was first reduced by Mg in MgCl_(2) at 750℃ in argon,where oxygen was reduced to 2.47 wt%from 40.02 wt%.The oxygen content in the final powder was eventually reduced to an extremely low level(0.055 wt%)using calcium at 900℃ in argon,and the final powder had the composition of 90.12 wt%Ti,5.57 wt%Al,and 3.87 wt%V,which meets the standard specification of Ti-6Al-4V(ASTM F1108-09).Between the two reductions,a heat treatment step was designed to help controlling the specific surface area and particle size.The effect of the heat treatment temperature on the morphology,and composition uniformity of the powder was investigated in detail.Heat treatment above 1300℃ attributed to a dense powder with a controlled specific surface area.Thermodynamic modeling and experimental results indicated that onlyα-Ti enriched with Al andβ-Ti enriched with V exist in the final powder,and other possible phases including Al-Mg and Al-V were excluded.This study also offers a triple-step thermochemical process for producing high-purity Ti-based alloy powder.
基金Project(2007CB613603)supported by the National Basic Research Program of ChinaProject(51204037)supported by the National Natural Science Foundation of China
文摘Based on the existing form of Zn2 Si O4 in willemite, the chemical precipitation method was used to synthesize Zn2 Si O4.Through the orthogonal experimentation, the reaction conditions of melten Na OH decomposing Zn2 Si O4 were optimized, and the optimal experimental conditions include reaction temperature of 400 °C, reaction time of 4 h, and alkaline-to-ore molar ratio of 20:1.Based on the optimized experiment, on-line detection for the alkali leaching was made by using Raman spectroscopy; XRD was used to analyze the structure of water leaching residue, to explore the reaction mechanism of Na OH decomposing Zn2 Si O4. The results show that during the reaction process, the Si — O bond in Si O4 is destroyed, and the Na OH inserts itself into the silicate lattice,producing an immediate Na2 Zn Si O4 product. After the alkali leaching process, Zn2+ can be separated from the Si O4 array, which can be released out of the silicate in the form of ZnO.
基金supported by National Natural Science Foundation of China(11702265,11872341 and 11602238)。
文摘Micro-TATB particles with different sizes and 3D nanoporous TATB architectures with different specific surface areas were prepared through recrystallization to study short pulse duration shock initiation properties by electric gun technology.For micro-TATB,the initiation threshold significantly decreases with TATB average size ranging from 79.7μm to 0.5μm.For 3D nanoporous TATB architecture,the initiation threshold decreases and then increases with specific surface areas increased from 9.6 m^2/g to36.2 m^2/g.The lowest initiation thresholds are obtained for the micro-TATB with average sizes of 1.3μm and 0.5μm,and 3D nanoporous TATB architecture with specific surface area of 22.4 m^2/g.The shock initiation thresholds of micro-TATB and 3D nanoporous TATB architectures show significantly decreases with the porosity increased.The decomposition reaction and thermal conductivity properties were further investigated to understand the initial response mechanism.High porosity provides more collapse sites to generate high temperature for formation of hot spots.The low thermal conductivity and decomposition temperature could enhance the formation and ignition of the hot spots,and initial decomposition reaction of TATB.The effect of the decomposition temperature is higher than that of the thermal conductivity on the shock initiation properties.The enhanced decomposition reaction could pro mote energy release and transfer process from the ignition to the combustio n.This work offe rs a new insight to understand the effects of microstructure on the shock initiation properties and the initial response mechanism of TATB.
基金Project(8451063201001261) supported by the Guangdong Natural Science Fund Committee,ChinaProject(LYM08022) supported by the Foundation for Distinguished Young Talents in Higher Education of Guangdong,China+1 种基金Project (2007A032400001, 2008A030202010) supported by the Scientific and Technological Planning of Guangdong Province,ChinaProject(216113132) supported by the Scientific Research Cultivation and Innovation Fund, Jinan University,China
文摘The role of oxygen and the generation of active radicals in the photocatalitic degradation of phenol were investigated using the eosin sensitized TiO2 as photocatalyst under visible light irradiation. Diffuse reflectance spectra show that the absorbancy range of eosin/TiO2 is expanded from 378 nm (TiO2 ) to about 600 nm. The photocatalitic degradation of phenol is almost stopped when the eosin/TiO2 system is saturated with N2 , which indicates the significance of O2 . The addition of NaN 3 (a quencher of single oxygen) causes about a 62% decrease in the phenol degradation. The phenol degradation ratio is dropped from 92% to 75% when the isopropanol (a quencher of hydroxyl radical) is present in the system. The experimental results show that there are singlet oxygen and hydroxyl radical generated in the eosin/TiO2 system under visible light irradiation. The changes of absorbancy indicate that the hydrogen peroxide might be produced. Through the analysis and comparison, it is found that the singlet oxygen is the predominant active radical for the degradation of phenol.
基金National Natural Science Foundation of China(Grant No.22175026,21975227,11902300)the Foundation of National Key Laboratory of Defense Science and Technology(Grant No.6142602210306)State Key Laboratory of Explosion Science and Technology(No.QNKT20-07)for the support。
文摘Combined with the oxidizer anions and fuel cations,molecular perovskite energetic materials show a good potential.In this work,the combustion behavior and mechanism of metal fuel aluminium(Al)with molecular perovskite energetic material(H_(2)dabco)[NH4(ClO_(4))_(3)](DAP-4)as a high-energy oxidant was investigated.The DAP-4 based composites with metal fuel Al were designed and fabricated by the different mass ratios.Results showed that DAP-4 exhibits a good oxygen-supplied capacity for enhancing the combustion performance of Al.The maximum combustion heat of DAP-4/Al-3 at the Al/O mass ratio of 38:62 is up to 10,412 J/g in the inert gas,which is higher than those of other ratios and the mixtures of other energetic materials and Al.The evolution of pressure output,pressurization rate,and flame temperature was monitored for DAP-4/Al with different mass ratios.Composites DAP-4/Al/F were characterized by burning rates.The combustion reaction mechanism of metal fuel Al with DAP-4 as a high-energy oxidant was provided.DAP-4 was ignited firstly and released acid and oxidizing gases,which corroded Al_(2)O_(3)shells on Al particle surfaces and accelerated the combustion reaction with Al to release a lot of energy.This work offered a new idea that molecular perovskite energetic materials have great potential in the high-energy Al-based solid rocket propellants.
基金Project(51074025) supported by the National Natural Science Foundation of ChinaProject(FRF-SD-12-009A) supported by the Fundamental Research Funds for the Central Universities,China
文摘Isothermal experiments on the reduction of Fe_2O_3-Cr_2O_3-NiO(molar ratio of Fe-to-Cr-to-Ni is 3:2:2)by graphite were carried out at 1350–1550°C,and effects of various factors on reduction degree were studied.The results show that the reaction rate of the Fe_2O_3-Cr_2O_3-NiO system is fast during the initial period(reduction degree,α<38%),and then the rate decreases until the end of the reduction.Factors such as temperature,carbon content,sample size have a more significant effect during the final stage(α>38%).The metallic product formed at the initial stage(a Fe-Ni alloy)greatly promotes the reduction of Cr2O3 at the final stage.Further,during the reduction of Fe_2O_3-Cr_2O_3-NiO by carbon,interfacial reaction is the rate-controlling step and g(α)=1-(1-α)0.5 is the reaction mechanism for the initial stage,whereas two-dimensional diffusion is the rate-controlling step and f(α)=α+(1-α)ln(1-α)is the reaction mechanism for the final stage.The apparent activation energies are 55.43 k J/mol and 174.54 k J/mol for the initial and the final stages,respectively.
基金Project(2009CK2001) supported by the Science & Technology Development Key Program of Hunan Province STA of ChinaProject supported by the Young Teachers Program of Hunan University,China
文摘Combining a detailed catalytic surface reaction mechanism with noble metal and promoter elementary reactions, a new three-way catalytic converter(TWC) reaction mechanism is established. Based on the new mechanism, steady condition numerical simulation is carried out, and the change of light-off temperatures and conversion efficiency with various SO2 contents is obtained. By grey relational analysis(GRA), the relational grade between conversion efficiency and SO2 content is obtained. And, the result shows that SO2 content has the most important influence on C3H6 and NOX conversion efficiency. This provides an important reference to the improvement of activity design of TWC, and may provide guidance for the condition design and optimization of TWC.
