The two-dimensional barrier passage is studied in the framework of Langevin statistical reactive dynamics.The optimal incident angle for a particle diffusing in the dissipative non-orthogonal environment with various ...The two-dimensional barrier passage is studied in the framework of Langevin statistical reactive dynamics.The optimal incident angle for a particle diffusing in the dissipative non-orthogonal environment with various strengthsof coupling between the two degrees of freedom is systematically calculated.The optimal diffusion path of the particlein a non-Ohmic damping system is revealed to have a probability to return to the potential valley under the combinedinfluence of the off-diagonal system tensors.展开更多
The recognition and binding of proteins through the "fly-casting" mechanism are important biological processes. In this paper, a physical model for fly-casting binding is described based on the capillarity t...The recognition and binding of proteins through the "fly-casting" mechanism are important biological processes. In this paper, a physical model for fly-casting binding is described based on the capillarity theory for protein chains. It is found that the capture radius for the fly-casting binding process is maximized at the transition temperature at which the free energy of the monomeric extended state of the protein equals that of the folded state. The factors related to the folding barrier or binding affinity do not change the condition needed to realize the optimization for fly-casting processes. These results will aid in the comprehensive understanding of binding processes.展开更多
In this work, a novel numerical method is developed for simulating arbitrary crack growth in pipes with the idea of enriched shape functions which can represent the discontinuity independent of the mesh. The concept o...In this work, a novel numerical method is developed for simulating arbitrary crack growth in pipes with the idea of enriched shape functions which can represent the discontinuity independent of the mesh. The concept of the enriched shape functions is introduced into the continuum-based (CB) shell element. Due to the advantage of CB shell element, the shell thickness varia- tion and surface connection can be concerned during the deformation. The stress intensity factors of the crack in the CB shell element are calculated by using the 'equivalent domain integral' method for 3D arbitrary non-planar crack. The maximum en- ergy release rate is used as a propagation criterion. This method is proved able to capture arbitrary crack growth path in pipes which is independent of the element mesh. Numerical examples of different fracture patterns in pipes are presented here.展开更多
The surface diffusion of Pt dimers on Wulff polyhedral clusters with 586-12934 atoms was studied by the embedded atom method. The minimum energy diffusion path and the corresponding energy barrier for dimer diffusion ...The surface diffusion of Pt dimers on Wulff polyhedral clusters with 586-12934 atoms was studied by the embedded atom method. The minimum energy diffusion path and the corresponding energy barrier for dimer diffusion on cluster surfaces were determined through a combination of the quenched Molecular Dynamics and the Nudged Elastic Band method. It was found that the diffusion of a dimer across the step-edge by dissociation and consecutive single-atom exchange with the edge atoms, rather than diffusion over the edge as a unit. Therefore, the step can enhance the dissociation of the dimer. For small Wulff polyhedral clusters containing up to 2000 atoms, the energy barrier for dimer diffusion from the {111} to the {100} facet is almost equal to that for the single adatom diffusion on the flat {111} surface. From the calculated cluster size dependence of the energy barrier, we conclude that the Wulff polyhedral cluster is stable, as the cluster has more than about 2000 atoms.展开更多
基金Supported by the Scientific Research Starting Foundation of Qufu Normal University and the National Natural Science Foundation of China under Grant No.10847101
文摘The two-dimensional barrier passage is studied in the framework of Langevin statistical reactive dynamics.The optimal incident angle for a particle diffusing in the dissipative non-orthogonal environment with various strengthsof coupling between the two degrees of freedom is systematically calculated.The optimal diffusion path of the particlein a non-Ohmic damping system is revealed to have a probability to return to the potential valley under the combinedinfluence of the off-diagonal system tensors.
基金supported by the National Basic Research Program of China (Grant No.2007CB814806)the National Natural Science Foundation of China (Grant Nos.10974088,10834002 and 10774069)the Natural Science Foundation of Jiangsu Province (Grant No.BK2009008)
文摘The recognition and binding of proteins through the "fly-casting" mechanism are important biological processes. In this paper, a physical model for fly-casting binding is described based on the capillarity theory for protein chains. It is found that the capture radius for the fly-casting binding process is maximized at the transition temperature at which the free energy of the monomeric extended state of the protein equals that of the folded state. The factors related to the folding barrier or binding affinity do not change the condition needed to realize the optimization for fly-casting processes. These results will aid in the comprehensive understanding of binding processes.
基金supported by the National Natural Science Foundation of China (Grant No. 11011140335)
文摘In this work, a novel numerical method is developed for simulating arbitrary crack growth in pipes with the idea of enriched shape functions which can represent the discontinuity independent of the mesh. The concept of the enriched shape functions is introduced into the continuum-based (CB) shell element. Due to the advantage of CB shell element, the shell thickness varia- tion and surface connection can be concerned during the deformation. The stress intensity factors of the crack in the CB shell element are calculated by using the 'equivalent domain integral' method for 3D arbitrary non-planar crack. The maximum en- ergy release rate is used as a propagation criterion. This method is proved able to capture arbitrary crack growth path in pipes which is independent of the element mesh. Numerical examples of different fracture patterns in pipes are presented here.
基金supported by the National Natural Science Foundation of China (Grant No. 50971058)the Hunan Provincial Natural Science Foundation of China (Grant No. 10JJ3050)
文摘The surface diffusion of Pt dimers on Wulff polyhedral clusters with 586-12934 atoms was studied by the embedded atom method. The minimum energy diffusion path and the corresponding energy barrier for dimer diffusion on cluster surfaces were determined through a combination of the quenched Molecular Dynamics and the Nudged Elastic Band method. It was found that the diffusion of a dimer across the step-edge by dissociation and consecutive single-atom exchange with the edge atoms, rather than diffusion over the edge as a unit. Therefore, the step can enhance the dissociation of the dimer. For small Wulff polyhedral clusters containing up to 2000 atoms, the energy barrier for dimer diffusion from the {111} to the {100} facet is almost equal to that for the single adatom diffusion on the flat {111} surface. From the calculated cluster size dependence of the energy barrier, we conclude that the Wulff polyhedral cluster is stable, as the cluster has more than about 2000 atoms.
