Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation betwee...Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.展开更多
The character of the deformation zone on pair cross rolls is different from that of the regular 4-high mill. Considering comprehensive influences of normal stress and shear stress in rolling direction, width direction...The character of the deformation zone on pair cross rolls is different from that of the regular 4-high mill. Considering comprehensive influences of normal stress and shear stress in rolling direction, width direction and thickness direction, the rolling force calculation model of the PC （pair crossed） hot strip mill is built. Taking the entry stress and the exit stress of strip as the boundary conditions, the longitudinal and transverse distribution of rolling force is worked out by the differential method. Then the total rolling force is calculated, and calculated results are verified by experimental data.展开更多
基金This work was supported by the National Natural Science Foundation of China (No. 20737001)(2003CB415002)China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.
基金Item Sponsored by ("863"Program) of China National High Technology Research and Development Program(2009AA04Z143)
文摘The character of the deformation zone on pair cross rolls is different from that of the regular 4-high mill. Considering comprehensive influences of normal stress and shear stress in rolling direction, width direction and thickness direction, the rolling force calculation model of the PC （pair crossed） hot strip mill is built. Taking the entry stress and the exit stress of strip as the boundary conditions, the longitudinal and transverse distribution of rolling force is worked out by the differential method. Then the total rolling force is calculated, and calculated results are verified by experimental data.
