Theoretical potential function represented by networks

The model of theoretical potential function represented by networks has been proposed. Quantum chemicalab initio method is used to ralculnte the interionic potential of molten salt systems. The physical contents of network potential are indicated with Born-Mayer-Huggins empirical potential functions, whose deviation from the theoretical potential owing to its approximation is corrected using back propagation artificial neural networks (BP-ANN). Preliminary results have shown that the theoretical potential function networks are useful for the computer simulations of molten salt systems     

Monte Carlo calculation method on low energy electron scattering in polybasic medium

A novel Monte Carlo method of simulating low energy electron (LEE) scattering in polybasic medium is presented. The Mott cross section is adopted to describe the elastic scattering of LEE, and a mean cross section idea is proposed instead of usual determination of the scattering center. The Joy’s modified Bethe equation is used to calculate energy loss of LEE. The scattering processes of LEE in bulk PMMA have been simulated. And the electron backscattering coefficients, the electron interaction range and energy dissipation distribution of LEE in bulk PMMA have been calculated and compared with those calculated by the method of determining scattering center.