We adopted LBGK model of heat-mass coupling in lattice Boltzmann method to simulate double diffusion mixed convection, fluid-solid conjugate heat transfer and adsorption process in an enclosure filled with spherical activated carbon with real physical parameters at pore scale. D2Q9 model was used to describe velocity and temperature fields, and D2Q5 for concentration fields, respectively. Impact of activated carbon particle size, porosity and particle arrangement on entire dynamic adsorption performance was investigated. It shows that with increased activated carbon particle size the time to approach steady is increased and the adsorption rate is moderated at porosity 0.85. At particle diameter 0.43 mm, the adsorption rate is the highest and the adsorption time is the shortest. Transient adsorption capability and time consumption to equilibrium were independent of filling rate. Compared with those of line and dislocation arrangement of activated carbon particles, transient adsorption capability of random and non-adherent arrangement is better.

The total energy and cohesive energy of typical binary compounds, namely, NiAl, SiC, GaAs, MgS and NaCl, are studied by using he linearized augmented plane-wave method. Special emphasis is put on the effects of the choice of muffin-tin radii of the two elements. Results show that, for closely packed alloy NiAl, the variation of MT radius yields little change to the total energy; and the atomic covalent radii could be used in setting the MT radii for covalent crystals such as SiC and GaAs; but the ionic radii are not appropriate for crystals with strong ionic bonds such as MgS and NaCl due to a large number of core electrons lost out of the mufin-tin spheres of cations. The calculated cohesive energies with proper choice of muffin-tin radii are in good agreement with experimental results.

All-electron self-consistent linearized augmented planewave band method in the local spin density functional and warped muffin tin approximation is used to calculate the cohesive energy of as many as 58 elemental crystals including not only simple, noble and transition metals, but also the covalent and inert gas so lids. Calculation scheme for achieving good results for this wide range of cryst a ls is thoroughly discussed. The numerical results are in general agreement with those of other band-structure methods and the experimental data.

The r-z power model of electrical heating oil reservoirs is described for evaluating the temperature distribution and the production response.Based on the numerical results,the effects of formation conductivity on the oil-sand temperature and the effects of electrical power on the cumulative oil production are also discussed.

A method with a set of improved basis functions in vaouum-jellium region for Film-LAPW, method suited to jellium/slab model is proposed. The calculations for examination of this method, with three layers of W slab to simulate the W(100) surface covered with Cs overlayer is made. The results are more stabilized and accurate, and are much closer to experiments. The contribution weights of each vaccum basis function to the wave function is analysed.