The shapes and geometrical parameters of nozzles are key factors for fluidics. The relationship among the reaction thrust, flow rate pressure, diameter do and length L of a cylinder nozzle is analyzed theoretically. T...The shapes and geometrical parameters of nozzles are key factors for fluidics. The relationship among the reaction thrust, flow rate pressure, diameter do and length L of a cylinder nozzle is analyzed theoretically. The simulation of the flow field characteristics was conducted via the FLUENT computational fluid dynamics package. Effects of the inlet conditions and the nozzle dimensions on the reaction thrust of a water jet were addressed particularly. The reaction thrust experiments were performed on a custom-designed test apparatus. The experimental results reveal that a） the nozzle diameter and the inlet conditions exert great influence on the water jet reaction thrust; and b） for L≤4d0, where the nozzle is treated as a thin plate-orifice, the reaction thrust is independent of nozzle length; for L〉4d0, where the nozzle is treated as a long orifice, the reaction thrust can reach maximum under the condition of a certain flow rate. These findings lay a theoretical foundation for the design of nozzles and have significant value, especially for the future development of high-oressure water-let orooulsion technology.展开更多
The mercury sulfidation experiments were conducted in the pH range from 1 to 13. The results show that Hg（II） reacted with equimolar S（ II ） has the lowest remained Hg（II ） concentration （9.7 μg/L） at pH 1.0 ...The mercury sulfidation experiments were conducted in the pH range from 1 to 13. The results show that Hg（II） reacted with equimolar S（ II ） has the lowest remained Hg（II ） concentration （9.7 μg/L） at pH 1.0 and the highest remained concentration （940.8μg/L） at pH 13.0. Meanwhile, the changes of pH values were monitored exactly, which reveal that solution pH values change when mixing the same pH value solutions of HgCI2 and Na2S. In order to explain the phenomena and determine the reaction paths of Hg（II） reacting with S（ II ） in the solution, the concerned thermodynamics was studied. Species of S（ II ）-H2O system and Hg（II）-H2O system at different pH values were calculated, and then the species distribution diagrams of S（II）-H2O system, Hg（ II ）-H2O system and Hg（ II ）-Cl-OH--H20 system were drawn. Combining the experimental data and thermodynamic calculation, the mechanism of Hg（II） reacting with S（II） was deduced. The results indicate that different species of S（ II ） and Hg（II） have the diverse reaction paths to form HgS precipitate at different pH values and the standard Gibbs free energies change （△tGm^⊙） of those equations are also calculated, which can provide a guidance for mercury-containing wastewater treatment with Na2S.展开更多
The reaction of CH2SH radical with fluorine atom was studied at the levels of B3LYP/6-311G（d,p） and MP2（Full）/6-311G（d,p）. The computational results show that the reaction has three channels and proceeds by the ...The reaction of CH2SH radical with fluorine atom was studied at the levels of B3LYP/6-311G（d,p） and MP2（Full）/6-311G（d,p）. The computational results show that the reaction has three channels and proceeds by the addition of fluorine atoms on carbon or sulfur sites of CH2SH, forming initial intermediates. The calculated results show that the channel, in which fluorine attaches to the carbon atom to form CH2S and HF, is the most likely reaction pathway. Topological analysis of electron density was carried out for the three channels. The change trends of the chemical bonds on the reaction paths were discussed. The energy transition states and the structure transition regions （states） of the three channels were found. The calculated results show that the structure transition regions are broad in unobvious exothermic reactions or unobvious endothermic reactions, and are narrow in obvious exothermic reactions or obvious endothermic reactions.展开更多
Quasi-classical trajectory （QCT） calculations on the H^＋＋H2 reaction system were carried out on a new potential energy surface （PES）. Theoretical calculations show that the angular distribution of the forward an...Quasi-classical trajectory （QCT） calculations on the H^＋＋H2 reaction system were carried out on a new potential energy surface （PES）. Theoretical calculations show that the angular distribution of the forward and backward products is roughly symmetric for the title reaction. The product rotational state distribution was also determined at a few collision energies. In t, he collision energy range from 0.124 eV to 1.424 eV, the integral cross section for this system monotonically decreases with the collision energy. A comparison with the experimental result of the ion-molecule reaction was also made, the agreement is generally good.展开更多
We investigated the dynamics of the simple spiral waves of the Se/kov reaction-diffusion system with the Lattice Boltzmann method. The results of computer simulation lead to the conclusion that the trajectory of the s...We investigated the dynamics of the simple spiral waves of the Se/kov reaction-diffusion system with the Lattice Boltzmann method. The results of computer simulation lead to the conclusion that the trajectory of the spiral tip is a small circle, the wavelength and the period decay exponentially when the value of parameter b increases; and the relation between the wavelength and the period is λ ∝ T1/2, which is qualitatively the same as that obtained by Ou-Yang Qi from Belousov-Zhabotinsky reaction system.展开更多
基金Funded by the Natural Science Foundation of China (No. 50775081)the National High-tech R&D (863) Program No. 2006AA09Z238)the NCET-07-0330, State Education Ministry.
文摘The shapes and geometrical parameters of nozzles are key factors for fluidics. The relationship among the reaction thrust, flow rate pressure, diameter do and length L of a cylinder nozzle is analyzed theoretically. The simulation of the flow field characteristics was conducted via the FLUENT computational fluid dynamics package. Effects of the inlet conditions and the nozzle dimensions on the reaction thrust of a water jet were addressed particularly. The reaction thrust experiments were performed on a custom-designed test apparatus. The experimental results reveal that a） the nozzle diameter and the inlet conditions exert great influence on the water jet reaction thrust; and b） for L≤4d0, where the nozzle is treated as a thin plate-orifice, the reaction thrust is independent of nozzle length; for L〉4d0, where the nozzle is treated as a long orifice, the reaction thrust can reach maximum under the condition of a certain flow rate. These findings lay a theoretical foundation for the design of nozzles and have significant value, especially for the future development of high-oressure water-let orooulsion technology.
基金Project(50925417) supported by China National Funds for Distinguished Young ScientistsProject(50830301) supported by the Key Project of the National Natural Science Foundation of China+2 种基金Project(308019) supported by the Key Science and Technical Project of Ministry of Science and Technology of ChinaProject(2007BAC25B01) supported by the National Key Project of Science and Technical Supporting Programs Funded by Ministry of Science and Technology of China during the 11th Five-Year PlanProject(08JJ3020) supported by the Natural Science Foundation of Hunan Province, China
文摘The mercury sulfidation experiments were conducted in the pH range from 1 to 13. The results show that Hg（II） reacted with equimolar S（ II ） has the lowest remained Hg（II ） concentration （9.7 μg/L） at pH 1.0 and the highest remained concentration （940.8μg/L） at pH 13.0. Meanwhile, the changes of pH values were monitored exactly, which reveal that solution pH values change when mixing the same pH value solutions of HgCI2 and Na2S. In order to explain the phenomena and determine the reaction paths of Hg（II） reacting with S（ II ） in the solution, the concerned thermodynamics was studied. Species of S（ II ）-H2O system and Hg（II）-H2O system at different pH values were calculated, and then the species distribution diagrams of S（II）-H2O system, Hg（ II ）-H2O system and Hg（ II ）-Cl-OH--H20 system were drawn. Combining the experimental data and thermodynamic calculation, the mechanism of Hg（II） reacting with S（II） was deduced. The results indicate that different species of S（ II ） and Hg（II） have the diverse reaction paths to form HgS precipitate at different pH values and the standard Gibbs free energies change （△tGm^⊙） of those equations are also calculated, which can provide a guidance for mercury-containing wastewater treatment with Na2S.
基金This work was supported by the National Natural Science Foundation of China （No.20573032）,the Natural Science Foundation of Hebei Province （No.B2006000137）, the Education Department Foundation of Hebei Province （No.2007123）, and the Doctoral Foundation of Hebei Normal University （No.L2005B12）.
文摘The reaction of CH2SH radical with fluorine atom was studied at the levels of B3LYP/6-311G（d,p） and MP2（Full）/6-311G（d,p）. The computational results show that the reaction has three channels and proceeds by the addition of fluorine atoms on carbon or sulfur sites of CH2SH, forming initial intermediates. The calculated results show that the channel, in which fluorine attaches to the carbon atom to form CH2S and HF, is the most likely reaction pathway. Topological analysis of electron density was carried out for the three channels. The change trends of the chemical bonds on the reaction paths were discussed. The energy transition states and the structure transition regions （states） of the three channels were found. The calculated results show that the structure transition regions are broad in unobvious exothermic reactions or unobvious endothermic reactions, and are narrow in obvious exothermic reactions or obvious endothermic reactions.
基金Ⅴ. ACKN0WLEDGEMENTS This work was supported by the Chinese Academy of Sciences, the Ministry of Science and Technology and the National Natural Science Foundation of China （No.20328304, No.10574068, No.20533060 and No.20525313）.
文摘Quasi-classical trajectory （QCT） calculations on the H^＋＋H2 reaction system were carried out on a new potential energy surface （PES）. Theoretical calculations show that the angular distribution of the forward and backward products is roughly symmetric for the title reaction. The product rotational state distribution was also determined at a few collision energies. In t, he collision energy range from 0.124 eV to 1.424 eV, the integral cross section for this system monotonically decreases with the collision energy. A comparison with the experimental result of the ion-molecule reaction was also made, the agreement is generally good.
基金The project supported by National Natural Science Foundation of China under Grant Nos. 10347001, 10562001, and 70371067, the Natural Science Foundation of Guangxi Province of China under Grant Nos. 04470307 and 0542045, and the Special Fund for the New Century Trained Talents Program of Guangxi of China under Grant No. 20011204
文摘We investigated the dynamics of the simple spiral waves of the Se/kov reaction-diffusion system with the Lattice Boltzmann method. The results of computer simulation lead to the conclusion that the trajectory of the spiral tip is a small circle, the wavelength and the period decay exponentially when the value of parameter b increases; and the relation between the wavelength and the period is λ ∝ T1/2, which is qualitatively the same as that obtained by Ou-Yang Qi from Belousov-Zhabotinsky reaction system.
