This paper investigates the magnetohydrodynamic (MHD) boundary layer flow of an incompressible upper-convected Maxwell (UCM) fluid over a porous stretching surface. Similarity transformations are used to reduce th...This paper investigates the magnetohydrodynamic (MHD) boundary layer flow of an incompressible upper-convected Maxwell (UCM) fluid over a porous stretching surface. Similarity transformations are used to reduce the governing partial differential equations into a kind of nonlinear ordinary differential equations. The nonlinear prob- lem is solved by using the successive Taylor series linearization method (STSLM). The computations for velocity components are carried out for the emerging parameters. The numerical values of the skin friction coefficient are presented and analyzed for various parameters of interest in the problem.展开更多
Optimization calculations of 209 polychlorinated biphenyls (PCBs) were carried out at the B3LYP/6-31G^* level. It was found that there is significant correlation between the Cl substitution position and some struct...Optimization calculations of 209 polychlorinated biphenyls (PCBs) were carried out at the B3LYP/6-31G^* level. It was found that there is significant correlation between the Cl substitution position and some structural parameters. Consequently, Cl substitution positions were taken as theoretical descriptors to establish a novel QSPR model for predicting –lgSw of all PCB congeners. The model achieved in this work contains four variables, of which r^2 = 0.9527, q^2 = 0.9490 and SD = 0.25 with large t values. In addition, the variation inflation factors (VIFs) of variables in this model are all less than 5.0, suggesting high accuracy of the –lgSw predicting model. And the results of cross-validation test and method validation also show that the model exhibits optimum stability and better predictive capability than that from the AM1 method.展开更多
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
Fractal dimensions of a terrain quantitatively describe the self-organizedstructure of the terrain geometry. However, the local topographic variation cannot be illustrated bythe conventional box-counting method. This ...Fractal dimensions of a terrain quantitatively describe the self-organizedstructure of the terrain geometry. However, the local topographic variation cannot be illustrated bythe conventional box-counting method. This paper proposes a successive shift box-counting method,in which the studied object is divided into small sub-objects that are composed of a series of gridsaccording to its characteristic scaling. The terrain fractal dimensions in the grids are calculatedwith the successive shift box-counting method and the scattered points with values of fractaldimensions are obtained. The present research shows that the planar variation of fractal dimensionsis well consistent with fault traces and geological boundaries.展开更多
The intramolecular hydrogen-bonding energies for eighteen molecules were calculated based on the substitution method, and compared with those predicted by the cis-trans method. The energy values obtained from two meth...The intramolecular hydrogen-bonding energies for eighteen molecules were calculated based on the substitution method, and compared with those predicted by the cis-trans method. The energy values obtained from two methods are close to each other with a correlation coefficient of 0.96. Furthermore, the hydrogen-bonding energies based on the substitution method are consistent with the geometrical features of intramolecular hydrogen bonds. Both of them demonstrate that the substitution method is capable of providing a good estimation of intramolecular hydrogen-bonding energy.展开更多
In this paper, we present a method for solving coupled problem. This method is mainly based on the successive approximations method. The external force acting on the structure is replaced by λ = p (x1, H + u (x1, λ)...In this paper, we present a method for solving coupled problem. This method is mainly based on the successive approximations method. The external force acting on the structure is replaced by λ = p (x1, H + u (x1, λ)). Then we have a nonlinear equation of unknown?λ to solve by successive approximations method. By this method, we obtain easily the analytic expression of the displacement. In addition, good results are obtained with only a few iterations.展开更多
In this paper, we will use the successive approximation method for solving Fredholm integral equation of the second kind using Maple18. By means of this method, an algorithm is successfully established for solving the...In this paper, we will use the successive approximation method for solving Fredholm integral equation of the second kind using Maple18. By means of this method, an algorithm is successfully established for solving the non-linear Fredholm integral equation of the second kind. Finally, several examples are presented to illustrate the application of the algorithm and results appear that this method is very effective and convenient to solve these equations.展开更多
文摘This paper investigates the magnetohydrodynamic (MHD) boundary layer flow of an incompressible upper-convected Maxwell (UCM) fluid over a porous stretching surface. Similarity transformations are used to reduce the governing partial differential equations into a kind of nonlinear ordinary differential equations. The nonlinear prob- lem is solved by using the successive Taylor series linearization method (STSLM). The computations for velocity components are carried out for the emerging parameters. The numerical values of the skin friction coefficient are presented and analyzed for various parameters of interest in the problem.
基金This work was supported by the 973 National Basic Research Program of China (2003CB415002)the China Postdoctoral Science Foundation (No. 2003033486)
文摘Optimization calculations of 209 polychlorinated biphenyls (PCBs) were carried out at the B3LYP/6-31G^* level. It was found that there is significant correlation between the Cl substitution position and some structural parameters. Consequently, Cl substitution positions were taken as theoretical descriptors to establish a novel QSPR model for predicting –lgSw of all PCB congeners. The model achieved in this work contains four variables, of which r^2 = 0.9527, q^2 = 0.9490 and SD = 0.25 with large t values. In addition, the variation inflation factors (VIFs) of variables in this model are all less than 5.0, suggesting high accuracy of the –lgSw predicting model. And the results of cross-validation test and method validation also show that the model exhibits optimum stability and better predictive capability than that from the AM1 method.
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.
文摘Fractal dimensions of a terrain quantitatively describe the self-organizedstructure of the terrain geometry. However, the local topographic variation cannot be illustrated bythe conventional box-counting method. This paper proposes a successive shift box-counting method,in which the studied object is divided into small sub-objects that are composed of a series of gridsaccording to its characteristic scaling. The terrain fractal dimensions in the grids are calculatedwith the successive shift box-counting method and the scattered points with values of fractaldimensions are obtained. The present research shows that the planar variation of fractal dimensionsis well consistent with fault traces and geological boundaries.
基金the National Natural Science Foundation of China (No. 20573049)
文摘The intramolecular hydrogen-bonding energies for eighteen molecules were calculated based on the substitution method, and compared with those predicted by the cis-trans method. The energy values obtained from two methods are close to each other with a correlation coefficient of 0.96. Furthermore, the hydrogen-bonding energies based on the substitution method are consistent with the geometrical features of intramolecular hydrogen bonds. Both of them demonstrate that the substitution method is capable of providing a good estimation of intramolecular hydrogen-bonding energy.
文摘In this paper, we present a method for solving coupled problem. This method is mainly based on the successive approximations method. The external force acting on the structure is replaced by λ = p (x1, H + u (x1, λ)). Then we have a nonlinear equation of unknown?λ to solve by successive approximations method. By this method, we obtain easily the analytic expression of the displacement. In addition, good results are obtained with only a few iterations.
文摘In this paper, we will use the successive approximation method for solving Fredholm integral equation of the second kind using Maple18. By means of this method, an algorithm is successfully established for solving the non-linear Fredholm integral equation of the second kind. Finally, several examples are presented to illustrate the application of the algorithm and results appear that this method is very effective and convenient to solve these equations.