Molecular Dynamics Simulation Study of Meso-confined Propane in TiO2 Journal Article uri icon

DCO ID 11121/5015-6345-1354-1652-CC

year of publication

  • 2015


  • We report the structural and dynamical properties of propane confined in mesoporous TiO2, studied

    using MD simulations. Results indicate that the propane molecules have a tendency to be adsorbed at

    the pore walls forming sequential layers. Three different regimes of translational motion can be identified

    which correspond to motion at different time scales accessible to different experimental probes. The variation

    of the dynamical behavior with loading differs for different regimes and the trend for one of these is

    consistent with that obtained in recent neutron scattering experiments on propane in mesoporous TiO2

    and silica aerogel. The rotational motion of propane molecules confined in the pore exhibits a very fast

    free rotation at short times which is followed by isotropic rotational diffusion. This work provides an

    explanation to the counterintuitive observations of an enhancement in the diffusivity with an increased

    loading of confined propane in recent neutron scattering experiments.

publication date

  • 2015


  • 458