We present simulation of two typical free surface flows using Smoothed Particle Hydrodynamics-Arbitrary Lagrangian Eulerian(SPH-ALE) method basd on Rimann-solver. A first order kernel correction pressure integral method is presented, which was used to estimate pressure of boundary by integrating water particles within the kernel radius influence. Distribution of pressure field and evolution of free surface are given, and compared with experimental data and numerical solutions. It shows that SPH-ALE method is more accurate and reliable than traditional SPH in pressure calculation of flow field. It has a higher precision in solving strong nonlinear free surface flows.

The inner-sphere reorganization energies (REs) of diatondc molecules in gaseous phase electron transfer (ET)process have been calculated in terms of Morse function scale model presented in this paper, the struCtural reorganization index (activated radius of the reduCed molecule) is given, the parameters involved can be determined via ah initio calculations at HFSCF levels (6-31G, 6-31G^*, DZ and DZP (d)), The inner-sphere RE values are calibrated by comparing molecular structural parameters (bond dissociation energies, force constants) with experimental data. Results indicate that ah initio calculation values are better agreement with experimental ones, and are found to be accurate to within + l.5kcal/mol or better. This method not only improves classical model but also gets around the difficulties in obtaining available experimental data and constitutes an accurate ah initio method in calculating inner-sphere REs of diatondc molecules in gaseous ET process.

In this paper an inverse problem is intrnduced, which determined the shape of the unknown region D in R³ nonhomogenous geoelectrical domain Ω with point sources. The existence of such problem is proved by sobolev theory. A new approach is given, which is based on a variational princible combined with an application of graphic theory. According this method, the numerical results are given. They show that this approach is feasible and effective. It can be also applied to solve other kind of inverse problem.