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      https://www.ias.ac.in/article/fulltext/jcsc/115/05-06/0663-0677

    • Keywords

       

      n-Hexane; graphite; adsorption; monolayer commensurate; simulation

    • Abstract

       

      We present all-atom molecular dynamics simulations ofn-hexane on the basal plane of graphite at monolayer and multilayer coverages. In keeping with experimental data, we find the presence of ordered adsorbed layers both at single monolayer coverage and when the adsorbed layer coexists with excess liquid adsorbate. Using a simulation method that does not impose any particular periodicity on the adsorbed layer, we quantitatively compare our results to the results of neutron diffraction experiments and find a structural transition from a uniaxially incommensurate lattice to a fully commensurate structure on increasing the coverage from a monolayer to a multilayer. The zig-zag backbone planes of all the alkane molecules lie parallel to the graphite surface at the multilayer coverage, while a few molecules are observed to attain the perpendicular orientation at monolayer coverage.

    • Author Affiliations

       

      M Krishnan1 S Balasubramanian1 S Clarke2

      1. Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore - 560 064, India
      2. Department of Chemistry and BP Institute, University of Cambridge, Madingley Rise, Madingley Road, Cambridge - CB3 0HE, UK
    • Dates

       
  • Journal of Chemical Sciences | News

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