Gauss theorem for tensor of any order, such as scalar, vector and second order tensor, is presented with a tensor analysis technique. A general integral conservation form of Navier-Stokes equations in any three-dimensional curvilinear coordinate is derived. A timemarching algorithm coupled with finite volume is applied to discretization of the governing equations. A CFD code is developed to simulate a three dimensional rotating viscous flow field inside an NASA low-speed centrifugal compressor (LSCC) impeller with vaneless diffuser. Numerical algorithm and general integral conservation form of N-S equations are validated with experimental data. It provides a study basis for complex physical region.

The theory model of STIM simulation is reported here.A related computer program which runs on Windows 9X/NT is written by the fourth generation Object-Oriented Programming (OOP) language C++.With its friendly interface,some parameters can be easily changed,such as detector resolution,scanning scale and elemental distribution of specimen.Automatically 360° rotation can be achieved and any rotary angle in experimental condition can be simulated.With multithread processing,the program runs faster and can be paused or stopped at any moment.The result of some examples are showed and discussed.

The potential energy curves between methyl and diamond (Ⅲ) surface are calculated by Ami semi-empirical molecular orbital method, which are found to be in close agreement with the substrate models. It provides much information for studying the dynamic processes of the nucleation and growth of diamond films, and more general adsorption as well.