A model of microporous carbon is made with hybrid reverse Monte Carlo method based on Metropolis and Reverse Monte Carlo. We design shape and size of mesoporous model. Hydrogen storage capacities are studied with the method of grand canonical Monte Carlo. At 77K, hydrogen storage capacity of designed carbon aerogels is almost four times than that at room temperature. The highest hydrogen storage capacities of designed carbon aerogels are 11.12 wt% and 45.68 g·L^-1 at 77K and 100 bar, respectively.

An eighth-order Runge-Kutta(R-K)recurrence formula is constructed for differential equations.The formula i8 used tu simulate formation and movement of polarons in a one-dimensional poly-phenylenevinylene(PPV)molecular chain.The PPV chain composed of N carbons is described by an extended tight binding model.For N=160.the equations are solved by eighth.order R.K method.Stable polaron configuration and moving picture are obtained.Under electric field E=1×10⁵V×cm^-1.a poiaron moved along PPV chain at a velocity of 0.263 5Å·fs^-1.It indicates that the eighth-order R-K formula is applicable to carrier movement in organic molecules.

For a magnetic tunneling junction with ferromagnetic metal/magnetic potential barrier layer/ferromagnetic metal structure, tunneling conductance, spin polarization and tunneling magneto resistance rate under zero bias voltage are calculated in a quasi-free electron model. The impact of potential barrier, molecular field strength and molecular field orientation, etc. on tunneling of electrons is analyzed. It exhibits useful instructions for the design of spin electronic devices.

In this paper, the well-testing analysis is made, based on the finite element method, for a naturally fractured reservoir with two intersection boundaries. Covergence of the numerical solution is proved and some typical theoretical curves of the pressure are presented in the cases of different location of the well position, different types of boundary conditions, and different intersection angles of the boundaries.