Development and Application of Molecular Simulation Methods for the Screening of Industrial Zeolite Adsorbents

Abstract : Numerous industrial operations involve zeolite adsorbents: separation of aromatics, separation of high-octane branched alkanes, and purification of fuels from sulphur-bearing compounds, among others. A limiting step in searching for appropriate zeolites to improve these processes is the poor capacity of classical thermodynamic models to predict adsorption behavior, thus requiring the exploration of many unsuccessful possibilities by experimental means before significant improvements are found. In order to provide a general answer to this problem, molecular simulation methods have been developed to address a large array of systems. Various types of statistical bias (configurational bias and reservoir bias) have been associated with parallel tempering to provide efficient sampling of all possible configurations, including when cation mobility is considered together with molecular adsorption. Both nonpolar and electrostatic contributions to energy have been considered. These features are available in a single Monte Carlo software, named GIBBS, which may consider either linear, branched, cyclic or more complex flexible molecules. A special effort has also been devoted to the development of a multipurpose force field to evaluate guest-host interactions. The contribution of these methods is illustrated by several examples in which their results are confronted with available experimental data. The first example pertains to the understanding of cation location in faujasites and its interplay with the adsorption of water. The second example pertains to the adsorption of alkanes in faujasites, where the account of polarization energy allows a good transferability of guesthost potential. Lastly, we consider the competitive adsorption of traces of alkanethiols with the other components of a multicomponent natural gas in high-pressure conditions. Although these Monte Carlo methods still merit numerous improvements, they are already providing a very significant contribution to the general understanding of competitive adsorption and to the design of better processes.
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A. H. Fuchs, A. Boutin, J.-M. Teuler, A. Di Lella, A. Wender, et al.. Development and Application of Molecular Simulation Methods for the Screening of Industrial Zeolite Adsorbents. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, Institut Français du Pétrole, 2006, 61 (4), pp.571-578. ⟨10.2516/ogst:2006031a⟩. ⟨hal-02005862⟩

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