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.

The percolation model of order-disoder phase transition is established, and the relationship between the transition temperature and the composition of binary system is given. Monte Carlo simulations and avialable experiments show that this relationship is correct.

An interval method is given for solving constrained nonlinear programming. Continuous interval extension and the function test are used to delete all the unnecessary elements. The optimum solution and optimum value are obtained at the same time during the process of iteration. Numerical example is given and the result show that the method works well.

The problem about a projectile with high veiocity impacting on a target is an important subject in penetration mechanics, It is also an important question in Studying dynamic response of materials.In this paper,the calculations of cylindric steel projectiles impacting on Aluminum targets have been performed using the dual lagrange APHEMP code and the results are compared with the experiments the dynamic picture of the impacting processes is preliminarily Studied.