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    • Keywords


      Zeolite catalysts; molecular graphics; computer simulation

    • Abstract


      The use of molecular graphics procedures to simulate hydrocarbon processes in zeolites is described. Calculations of heats of adsorption, activation energies for diffusion, and the location of solute molecules are considered, and a methodology for simulating an isomerisation reaction in a shape-selective zeolite catalyst is discussed.

    • Author Affiliations


      A K Cheetham1 A K Nowak1 P W Betteridge1

      1. Chemical Crystallography Laboratory, University of Oxford, 9, Parks Road, Oxford - OX1 3PD, UK
    • Dates

  • Journal of Chemical Sciences | News

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