The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like ...The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd（PR3）2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd（PR3）n （n=1,2） with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition： less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand.展开更多
A nonlinear multi zone boundary element method is applied to simulate the size effect of a series of geome trically similar three point bend specimens. The material in which particles are randomly dispersed in a relat...A nonlinear multi zone boundary element method is applied to simulate the size effect of a series of geome trically similar three point bend specimens. The material in which particles are randomly dispersed in a relatively hard matrix can be applicable to various aggregate materials as well as unidirectionally reinforced fiber composites in the transverse plane. A single edge macrocrack and interfacial microcracks randomly distributed between particles and matrix are prescribed as initial defects. The shape, size and location of the fracture process zone (FPZ) are realistically simulated and described. The nominal strength of the material is in agreement with the Bazant size effect law. In addition, the results show that microcracking is one of the most important micromechanisms for the size effect in aggregate materials.展开更多
In the present research, a simple quasi-continuum model, the Cauchy-Born rule model, is used to investigate the size effects of elastic modulus for fcc metals. By considering a nanoplate model and calculating the stra...In the present research, a simple quasi-continuum model, the Cauchy-Born rule model, is used to investigate the size effects of elastic modulus for fcc metals. By considering a nanoplate model and calculating the strain energy for the nano-sized plate under tension and bending, the relationship between the elastic modulus and the plate thickness is found. Size effects of the elastic modulus are displayed by the relative differences of the elastic modulus between the nano-sized plate sample and the bulk sample. By comparing the present results with those of others, the effectiveness of the Cauchy-Born rule model in studying the size effects of material properties are shown.展开更多
C^1 natural element method （C^1 NEM） is applied to strain gradient linear elasticity, and size effects on mi crostructures are analyzed. The shape functions in C^1 NEM are built upon the natural neighbor interpolati...C^1 natural element method （C^1 NEM） is applied to strain gradient linear elasticity, and size effects on mi crostructures are analyzed. The shape functions in C^1 NEM are built upon the natural neighbor interpolation （NNI）, with interpolation realized to nodal function and nodal gradient values, so that the essential boundary conditions （EBCs） can be imposed directly in a Galerkin scheme for partial differential equations （PDEs）. In the present paper, C^1 NEM for strain gradient linear elasticity is constructed, and sev- eral typical examples which have analytical solutions are presented to illustrate the effectiveness of the constructed method. In its application to microstructures, the size effects of bending stiffness and stress concentration factor （SCF） are studied for microspeciem and microgripper, respectively. It is observed that the size effects become rather strong when the width of spring for microgripper, the radius of circular perforation and the long axis of elliptical perforation for microspeciem come close to the material characteristic length scales. For the U-shaped notch, the size effects decline obviously with increasing notch radius, and decline mildly with increasing length of notch.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.20776089） and the New Century Excellent Talents Program of Ministry of Education （No.NCET-05-0783）. The State Key Laboratory of Polymer Materials Engineering in Sichuan University was acknowledged for providing dmol3 modules and Prof. Ying Xue, Xiang-yuan Li, and Quan Zhu were grateful for the useful discussions.
文摘The process and mechanism of the ligand volume controlled Pd（PR3）2 （PR3=PH3, PMe3, and PtBu3） oxidative addition with aryl bromide were investigated, using density functional theory method with the conductor-like screening model. Association pathway and dissocia-tion pathway were investigated by the comparison of several energies. The cleavage energy of Pd（PR3）2 complex was calculated, as well as the oxidative addition reaction barrier energy of Pd（PR3）n （n=1,2） with aryl bromide in N,N-dimethylformamide solvent. This study proved that the ligands volume possessed a great impact on the mechanism of oxidative addition： less bulky ligand palladium associated with aryl bromide via two donor ligands,but larger bulky ligand palladium coordinated via monoligand.
文摘A nonlinear multi zone boundary element method is applied to simulate the size effect of a series of geome trically similar three point bend specimens. The material in which particles are randomly dispersed in a relatively hard matrix can be applicable to various aggregate materials as well as unidirectionally reinforced fiber composites in the transverse plane. A single edge macrocrack and interfacial microcracks randomly distributed between particles and matrix are prescribed as initial defects. The shape, size and location of the fracture process zone (FPZ) are realistically simulated and described. The nominal strength of the material is in agreement with the Bazant size effect law. In addition, the results show that microcracking is one of the most important micromechanisms for the size effect in aggregate materials.
基金Project supported by the National Natural Science Foundation of China(Nos.11021262,10932011 and 91216108)the National Basic Research Program of China(2012CB937500)
文摘In the present research, a simple quasi-continuum model, the Cauchy-Born rule model, is used to investigate the size effects of elastic modulus for fcc metals. By considering a nanoplate model and calculating the strain energy for the nano-sized plate under tension and bending, the relationship between the elastic modulus and the plate thickness is found. Size effects of the elastic modulus are displayed by the relative differences of the elastic modulus between the nano-sized plate sample and the bulk sample. By comparing the present results with those of others, the effectiveness of the Cauchy-Born rule model in studying the size effects of material properties are shown.
基金supported by the SDUST Spring Bud (2009AZZ021)Taian Science and Technology Development (20112001)
文摘C^1 natural element method （C^1 NEM） is applied to strain gradient linear elasticity, and size effects on mi crostructures are analyzed. The shape functions in C^1 NEM are built upon the natural neighbor interpolation （NNI）, with interpolation realized to nodal function and nodal gradient values, so that the essential boundary conditions （EBCs） can be imposed directly in a Galerkin scheme for partial differential equations （PDEs）. In the present paper, C^1 NEM for strain gradient linear elasticity is constructed, and sev- eral typical examples which have analytical solutions are presented to illustrate the effectiveness of the constructed method. In its application to microstructures, the size effects of bending stiffness and stress concentration factor （SCF） are studied for microspeciem and microgripper, respectively. It is observed that the size effects become rather strong when the width of spring for microgripper, the radius of circular perforation and the long axis of elliptical perforation for microspeciem come close to the material characteristic length scales. For the U-shaped notch, the size effects decline obviously with increasing notch radius, and decline mildly with increasing length of notch.
