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    • Keywords


      Diffusion hydrocarbons; orientational preference; translational orientational coupling; molecular dynamics

    • Abstract


      Diffusion of monatomic guest species within confined media has been understood to a good degree due to investigations carried out during the past decade and a half. Most guest species that are of industrial relevance are actually polyatomics such as, for example, hydrocarbons in zeolites. We attempt to investigate the influence of non-spherical nature of guest species on diffusion. Recent molecular dynamics (MD) simulations of motion of methane in NaCaA and NaY, benzene in NaY and one-dimensional channels AlPO4−5, VPI−5 and carbon nanotube indicate interesting insights into the influence of the host on rotational degrees of freedom and orientational properties. It is shown that benzene in one-dimensional channels where the levitation parameter is near unity exhibits translational motion opposite to what is expected on the basis of molecular anisotropy. Rotational motion of benzene also possesses rotational diffusivities aroundC6 and C2axes opposite to what is expected on the basis of molecular geometry. Methane shows orientational preference for 2+ 2 or 1 + 3 depending on the magnitude of the levitation parameter.

    • Author Affiliations


      S Y Bhide1 A V Anil Kumar1 S Yashonath1

      1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore - 560 012, India
    • Dates

  • Journal of Chemical Sciences | News

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      Posted on July 25, 2019

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