Abstract

ROMERO-SALAZAR, Lorena; RZYSKO, Wojciech; PIZIO, Orest  and  SOKOLOWSKY, Stefan. A Study of Cooperatively Dimerizing Hard Spheres in a Cylindrical Pore by Using Grand Canonical Monte Carlo Simulation. Rev. Soc. Quím. Méx [online]. 2000, vol.44, n.1, pp.16-21. ISSN 0583-7693.

We have investigated a hard sphere fluid adsorbed in a cylindrical pore with molecularly rough walls by using grand canonical Monte Carlo simulations. The Hamiltonian of the interparticle interactions includes a three body term promoting dimerization of adsorbed species in the vicinity of a given solid atom belonging to the pore walls, such that the chemical association mechanism is cooperative. We have obtained the adsorption isotherms and the density profiles of fluid particles in the pore. It is shown that the microporosity of molecularly rough walls influences the fraction of dimerized species in competition with the effect of association energy.

Keywords : Gran Canonical Monte Carlo simulation; adsorption; chemical association; cylindrical pore.

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