According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spe...According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is deduced. Furthermore, the lowest transition of p-nitroaniline （pNA） in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π→π^＊ transition in water, which is in good agreement with the available experimental result of -0.98 eV.展开更多
The quenching and partitioning steel is the representative of the third generation of advanced high-strength steel.The effect of quenching temperature on the microstructure and mechanical property of ferrite-containin...The quenching and partitioning steel is the representative of the third generation of advanced high-strength steel.The effect of quenching temperature on the microstructure and mechanical property of ferrite-containing quenching and partitioning steel was studied by intercritical annealing quenching and partitioning processes.When preparing a test steel with a tensile strength of 1300 MPa and total elongation of 19%,it is found that the actual optimum quenching temperature was lower than that calculated according to the constrained carbon equilibrium.The results indicate that the martensite start temperature of the austenite was overestimated when considering the diffusion of carbon only.Austenite grain size which is affected by low temperature and the existence of ferrite during intercritical annealing influenced the optimum quenching temperature.A scheme considering the diffusion of various alloying elements and austenite grain size was proposed and verified.Using this scheme,the optimum quenching temperature of intercritically annealed quenching and partitioning steel with complex microstructures was well predicted.展开更多
基金ACKNOWLEDGMENTS This work was supported Science Foundation of China by the National Natural （No.91016002）.
文摘According to the nonequilibrium solvation theory studies, a constrained equilibrium principle is introduced and applied to the derivations of the nonequilibrium solvation energy, and a reasonable expression of the spectral shift of the electronic absorption spectra is deduced. Furthermore, the lowest transition of p-nitroaniline （pNA） in water is investigated by time-dependent density functional theory method. In addition, the details of excited state properties of pNA are discussed. Using our novel expression of the spectral shift, the value of -0.99 eV is obtained for π→π^＊ transition in water, which is in good agreement with the available experimental result of -0.98 eV.
基金The authors gratefully acknowledge the support of the National Key Research and Development Program of Thirteenth Five-Year Plan Period(Grant No.2017YFB0304400)Production and Application Demonstration Platform of New Energy Automotive Material(Grant No.TC180A6MR-1).
文摘The quenching and partitioning steel is the representative of the third generation of advanced high-strength steel.The effect of quenching temperature on the microstructure and mechanical property of ferrite-containing quenching and partitioning steel was studied by intercritical annealing quenching and partitioning processes.When preparing a test steel with a tensile strength of 1300 MPa and total elongation of 19%,it is found that the actual optimum quenching temperature was lower than that calculated according to the constrained carbon equilibrium.The results indicate that the martensite start temperature of the austenite was overestimated when considering the diffusion of carbon only.Austenite grain size which is affected by low temperature and the existence of ferrite during intercritical annealing influenced the optimum quenching temperature.A scheme considering the diffusion of various alloying elements and austenite grain size was proposed and verified.Using this scheme,the optimum quenching temperature of intercritically annealed quenching and partitioning steel with complex microstructures was well predicted.
