The transport properties, including the diffusivity and viscosity, of water confined in hydrophobic nanopores and nanoslits were studied by molecular dynamics simulations. The results show that the diffusion coefficient in nanopores and nanoslits is markedly lower than that in the bulk. But the viscosity is much larger than that in bulk. The parallel diffusion coefficient is obviously larger than the perpendicular ones. The diffusion coefficient in the channel pore is ever less than that in the slit pore at the same pore width, but the viscosity is larger. The temperature and density affect significantly the diffusivity and viscosity in nanopores and nanoslits. Lower density water exhibits some special characteristics on density profiles in nanopores and nanoslits at lower temperatures, and the density profiles show a change from homogeneous to inhomogeneous as the pore width is educed. Even clusters occurred in micropores.

The density profiles and the diffusion behavior of fluid argon confined in micropores were studied by molecular-dynamics simulations. The effects of pore size width!, temperature and number density on the density profiles and the self-diffusion coefficients in micropores were simulated with pore widths from 0.6 to 4.0 nm. The density profiles are greatly affected by the pore size. Strong inhomogeneities in the channel direction and vapor-liquid phase separation in the micropores were observed when initial conditions were chosen in the coexistence region of the fluid. The self-diffusion coefficient in the channel direction in the pores was found to be much lower than in the bulk, and decreasing with decreasing pore size, decreasing temperature, and increasing density.

Grand canonical Monte Carlo and configurational-bias Monte Carlo techniques were employed to simulate the adsorption of binary mixtures of C4-C7 alkane isomers in ISV and MOR zeolites at 300 K, and the results were compared to that in MFI. Unlike in MFI, the amount of adsorption of the linear and branched alkanes all increases with pressure increasing in ISV and MOR for 0.5-0.5 gas-phase mixtures. The location of alkane isomers is astatic, and it does not exhibit obvious orientation in ISV and MOR. The interaction energy of 2-methylpropane-zeolite is obviously higher than that of n-butane-zeolite in MFI. As to ISV and MOR, the interaction energy between 2-methylpropane and zeolite is a little lower than that between n-butane and zeolite. It can be found that the zeolite MFI behaves quite differently in adsorption from ISV and MOR.

Heat capacity of the halogen-bridged mixed-valence complex Pt2(dta)4I (dta) CH3CS2-) has been measured in the temperature region between 6 and 386 K. The complex exhibited a phase transition of order-disorder type at Ttrs) 373.4 K, from being arranged in an ordered helical form of four dta ligand planes around the central Pt-Pt axis to dynamically jumping between two orientations. Neither latent heat nor distinct thermal hysteresis was observed for the phase transition, suggesting that the phase transition is of higher-order rather than of first-order. The transition enthalpy and entropy were determined to be

The molecular distribution and diusion of water confined in hydrophobic nanopores were studied by molecular dynamics simulations (MD). We found these water molecules have some unusual behavior than that of the bulk. The density profiles are extremely inhomogeneous and some vacuums and clusters occur in small-size pores at lower density. The diusivity in nanopores is much lower than that of the bulk, and it decreases as the pore width decreases. The diusivity in channel parallel direction oDxp are 4-10 times larger than that in channel perpendicular direction oDy; Dzpat higher temperatures.