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 adsorption equilibria of ternary and quaternary mixtures of short linear alkanes, involving methane, ethane, propane, and n-butane, were simulated by using the configurational-bias Monte Carlo technique in grand canonical ensemble in MFI zeolite. The simulation results are in good agreement with the experimental data. The adsorption isotherms in MFI zeolite show that the longer chain component is preferentially adsorbed at low pressures. Its adsorption increases and then decreases as the pressure increases. But the shorter chain component is adsorbed at higher pressures and its adsorption increases as the pressure increases. The selectivity of ISV and MFI is much higher than that of MOR. The selectivity increases rapidly as the mole fraction of methane in the gas phase increases, but the change of selectivity of MOR is not obvious in an methane-ethane-propane mixture. The adsorbed amount in mixtures is in the order of ISV>MFI>MOR.

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.

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 self-diffusion coefficients were calculated by molecular dynamics simulations and the effects of pore width, temperature, and fluid density on diffusion behavior of simple fluid argon and polar fluid water confined in micropores were analyzed and studied.Amathematical model describing diffusion behavior of fluids confined in micropores was proposed from the theories of molecular dynamics and molecular kinematics, and validated on the basis of the simulation results at various conditions. The model indicates that the diffusion coefficient is proportional to the square root of the pore width and to the temperature divided by the density squared. It is applicable to either liquid or gas states and only two parameters are required.