Simulation of heterogeneous surfaces of adsorbents by Monte Carlo methods

✍ Scribed by V. Mayagoitia; M.J. Cruz; F. Rojas; I. Kornhauser; G. Zgrablich; V. Pereyra

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 754 KB
• Volume: 6
• Category: Article
• ISSN: 0950-4214
• DOI: 10.1016/0950-4214(92)80005-4

✦ Synopsis

A proper model of a heterogeneous surface must incorporate the following two essential features: (i) the inclusion, along with a distribution function for the energy of the adsorption sites, of an energy distribution function for the adsorption 'bonds' (i.e. the maxima in adsorptive energy lying between neighbouring sites); and (ii) the observance of two self-consistency laws arising naturally from the principle that every site has an energy lower than any one of its delimiting bonds. Disregard of the above two requirements leads to an inability to describe verisimilarly the morphology of topological-correlated structures (a characteristic that plays a major role in the development of surface processes, such as adsorption and diffusion during adsorptive separations). A method to simulate heterogeneous surfaces is proposed and evidence is provided for the existence of an energy segregation effect, stronger as the overlap between the site-and bond-energy distributions increases, and a periodicity in the morphology of the network.