A two-dimensional （2D） numerical model is developed for the wave sim- ulation and propagation in a wave flume. The fluid flow is assumed to be viscous and incompressible, and the Navier-Stokes and continuity equatio...A two-dimensional （2D） numerical model is developed for the wave sim- ulation and propagation in a wave flume. The fluid flow is assumed to be viscous and incompressible, and the Navier-Stokes and continuity equations are used as the governing equations. The standard k-e model is used to model the turbulent flow. The Navier- Stokes equations are discretized using the staggered grid finite difference method and solved by the simplified marker and cell （SMAC） method. Waves are generated and propagated using a piston type wave maker. An open boundary condition is used at the end of the numerical flume. Some standard tests, such as the lid-driven cavity, the constant unidirectional velocity field, the shearing flow, and the dam-break on the dry bed, are performed to valid the model. To demonstrate the capability and accuracy of the present method, the results of generated waves are compared with available wave theories. Finally, the clustering technique （CT） is used for the mesh generation, and the best condition is suggested.展开更多
Using first-principles pseudo-potential plane wave method, the energetics, geometrical and electronic structures of three Al13I cluster isomers were calculated. The calculation results of the binding energy indicate A...Using first-principles pseudo-potential plane wave method, the energetics, geometrical and electronic structures of three Al13I cluster isomers were calculated. The calculation results of the binding energy indicate Al13I cluster is more stable than Al13 cluster although its electrons are not a magic number as in Alia cluster, and among Al13I cluster isomers the ＂Bridge＂ structure is the most stable, the second is the ＂Ontop＂ structure, and the worst is the ＂Hollow＂ structure. By analyzing the geometrical structures of Al13I cluster isomers, it is found that after I atom and Al13 cluster combine the geometrical structures of Al13 moieties are changed besides Al13I Hollow cluster, in which the Alia moiety is still a regular icosahedron. For Al13I Ontop cluster, the Al13 moiety has a shrinking trend to I, whereas in Al13I Bridge cluster it is distorted. Mulliken population analysis shows for the interaction of electrons between Al-I atoms in Al13I cluster not only there exists an ionic bonding but there is a covalent bonding. Part of electrons in the Alia cluster transfer to I as Al13 cluster and I atom combine. The order of the strength of covalent bonding between Al13 moiety and I in Al13I cluster isomers is Al13IBridge〉Al13IHollow〉Al13I Ontop. Further analysis of electric structures of Al13 and Al13I clusters indicates a higher stability of Al13I cluster than Al13 cluster can be attributed to the s-p hybridization of 3s and 3p electrons of Al in Al13 moiety induced by 1 doped, which leads to fewer electrons N（EF） at EF in Al13I and a larger energy gap △EH-L between HOMO and LUMO levels in Al13I cluster. The distinguish of structural stability of Al13I cluster isomers mainly originates from their different magnitudes .in decrease of N（EF） and increase of △EH-L relative to Al13 cluster. The fewest N（EF） and the largest △EH-L are responsible for the high stability of Al13I Bridge cluster.展开更多
文摘A two-dimensional （2D） numerical model is developed for the wave sim- ulation and propagation in a wave flume. The fluid flow is assumed to be viscous and incompressible, and the Navier-Stokes and continuity equations are used as the governing equations. The standard k-e model is used to model the turbulent flow. The Navier- Stokes equations are discretized using the staggered grid finite difference method and solved by the simplified marker and cell （SMAC） method. Waves are generated and propagated using a piston type wave maker. An open boundary condition is used at the end of the numerical flume. Some standard tests, such as the lid-driven cavity, the constant unidirectional velocity field, the shearing flow, and the dam-break on the dry bed, are performed to valid the model. To demonstrate the capability and accuracy of the present method, the results of generated waves are compared with available wave theories. Finally, the clustering technique （CT） is used for the mesh generation, and the best condition is suggested.
基金This work was supported by the Science & Technology Major Programs of Ministry of Education of China (No. 101139)
文摘Using first-principles pseudo-potential plane wave method, the energetics, geometrical and electronic structures of three Al13I cluster isomers were calculated. The calculation results of the binding energy indicate Al13I cluster is more stable than Al13 cluster although its electrons are not a magic number as in Alia cluster, and among Al13I cluster isomers the ＂Bridge＂ structure is the most stable, the second is the ＂Ontop＂ structure, and the worst is the ＂Hollow＂ structure. By analyzing the geometrical structures of Al13I cluster isomers, it is found that after I atom and Al13 cluster combine the geometrical structures of Al13 moieties are changed besides Al13I Hollow cluster, in which the Alia moiety is still a regular icosahedron. For Al13I Ontop cluster, the Al13 moiety has a shrinking trend to I, whereas in Al13I Bridge cluster it is distorted. Mulliken population analysis shows for the interaction of electrons between Al-I atoms in Al13I cluster not only there exists an ionic bonding but there is a covalent bonding. Part of electrons in the Alia cluster transfer to I as Al13 cluster and I atom combine. The order of the strength of covalent bonding between Al13 moiety and I in Al13I cluster isomers is Al13IBridge〉Al13IHollow〉Al13I Ontop. Further analysis of electric structures of Al13 and Al13I clusters indicates a higher stability of Al13I cluster than Al13 cluster can be attributed to the s-p hybridization of 3s and 3p electrons of Al in Al13 moiety induced by 1 doped, which leads to fewer electrons N（EF） at EF in Al13I and a larger energy gap △EH-L between HOMO and LUMO levels in Al13I cluster. The distinguish of structural stability of Al13I cluster isomers mainly originates from their different magnitudes .in decrease of N（EF） and increase of △EH-L relative to Al13 cluster. The fewest N（EF） and the largest △EH-L are responsible for the high stability of Al13I Bridge cluster.
