Distribution of Sodium Cations in Faujasite-Type Zeolite: A Canonical Parallel Tempering Simulation Study

Christèle Beauvais (1) , Xavier Guerrault (1) , François-Xavier Coudert (1) , Anne Boutin (1) , Alain H. Fuchs (1)

1 LCPO - Laboratoire de Chimie Physique D'Orsay

A Monte Carlo replica exchange (MCRE) algorithm was used to compute the sodium cation distribution in bare faujasite zeolite with a number of cations per unit cell ranging from zero (Si:Al → ∞) to 96 (Si:Al = 1). Eight independent realizations of the system were simulated simultaneously, in the temperature range 300−2325 K. The resulting distributions at room temperature were found to be in very good agreement with both available experiments and the analytical quasi-chemical model of Mortier and co-workers. A single canonical simulation at room temperature using site-to-site hopping yields identical results. The main advantage of the MCRE method is that no assumption is needed on the actual cation adsorption sites. One could thus, in principle, predict cation locations and distributions in a nanoporous solid for which the precise location of extraframework cations is not known.

Domaines: Chimie théorique et/ou physique

Christèle Beauvais, Xavier Guerrault, François-Xavier Coudert, Anne Boutin, Alain H. Fuchs. Distribution of Sodium Cations in Faujasite-Type Zeolite: A Canonical Parallel Tempering Simulation Study. Journal of Physical Chemistry B, 2004, 108 (1), pp.399-404. ⟨10.1021/jp036085i⟩. ⟨hal-00367857⟩