In gas phase, structure of cucurbituril (CB[n],n=5-10) composed of n glycoluril units was optimized by density functional theory (DFT). Structural parameters, frontier orbital energy levels and chemical stability of CB[n](n=5-10) were calculated and analyzed with conceptual DFT reactivity index and Multiwfn wave function analyzer. It showed that structure of C-N bond is most stable, chemical stability of α=O, γ-γ, γ-H and β-H(2) is poor. Change of part bond angle is bounded by CB[6], and change of main dihedral angle exhibits symmetrical. Port diameter, cavity diameter and outer diameter of CB[n](n=5-10) tend to increase linearly with increase of number of glycoluril units. E_HOMO, E_LUMO and E_LUMO-E_HOMO of CB[n](n=5-10) reduced, their chemical activity increased and stability decreased with increase of number of glycoluril units. The largest electrophilic active sites are located at port O atoms. Electron cloud distribution of LUMO is mainly related to H atoms,and contribution of methine H atom to LUMO electron cloud is the largest. Methine C atom, methylene C atom, and methylene atom H in direction of CB[n] port have an inhibitory effect on electron cloud distribution of LUMO. Inhibitory capacity is methylene H atom in direction of CB[n] > methylene C atom > methine C atom. It provides theoretical basis for study of supramolecular assembly of cucurbituril.

A spring stream method used for unstructured grid and a transfinite interpolation method used for structured grid are discussed.A method using radial basis function is proposed,which resolves moving mesh problem without any grid-connectivity information.Corresponding mesh numerical program is developed.Rotation of a two-dimensional rhombic aerofoil and deformation of a three-dimensional F104 aerofoil are taken as examples to show effects of function and radius on mesh quality and numerical efficiency.Results are compared with mesh-deformation using lineal spring method.It validats availability of the RBF method.We concluded that the RBF method is remarked with simple data structure,high numerical efficiency and strong adapting ability for large mesh deformation.It could be applied to CFD dynamic mesh problems.