Research of dielectric properties of silica based on molecular imitation technique

The material dielectric properties are obtained by means of the traditional measurement method. However, there is some inconvenience in the method, for example, the testing periods may take a long time, the testing process may be complex and may cost much. In our paper, we propose a new method to study material dielectric properties with molecular imitation technique. Firstly, the three-dimension model of material molecules is established. Based on the theories of molecular dynamics, energy band and quantum chemistry, and the micro dielectric properties can be researched in atomic level. Secondly, the macroscopic material dielectric properties can be calculated due to the interaction of crystal cells. There are many complex physical changes in the process of micro properties to macro properties, such as phase change. Finally, in order to obtain the macro dielectric properties of material, the grain boundary, phase boundary and phase change need to be considered in our imitating calculation. The material macro dielectric properties can be calculated by this imitation technique, if the molecular structure of this material is given, which is the advantage of this method. It may be helpful in studying the dielectric properties of a new material and modifying insulation material.