Perfluorohexane adsorption in BCR-704 Faujasite zeolite benchmark studies for the seventh industrial fluid properties simulation challenge

Abstract

The primary goal of the seventh industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolitic materials. The challenge focused, in particular, on the adsorption of perfluorohexane in the BCR-704 Faujasite zeolite. Entrants were challenged to predict the adsorption of perfluorohexane in the zeolite at 293K and at relative pressures of 0.01, 0.05, 0.1, 0.2, 0.4, 0.6, and 0.8. The relative pressure (P/Po) is defined as that relative to the bulk saturation pressure predicted by the model at a given temperature (293K in this case). The predictions were judged by comparison to a set of experimentally determined values which are published here for the first time and were not disclosed prior to the challenge to the entrants.Additional benchmark experimental studies, also described here-in, were carried out and provided to entrants in order to aid in the development of new force fields and simulation methods to be employed in the challenge. These studies included argon and nitrogen adsorption in the BCR-704 Faujasite zeolite. Elemental analysis of the BCR-704 Faujasite type zeolite was also available to entrants via the Institute of Reference Materials and Measurement (IRMM) report EUR 21065 [1].