A Universal Descriptor for the Entropy of Adsorbed Molecules in Confined Spaces.

ABSTRACT: Confinement of hydrocarbons in nanoscale pockets and pores provides tunable capability for controlling molecules in catalysts, sorbents, and membranes for reaction and separation applications. While computation of the enthalpic interactions of hydrocarbons in confined spaces has improved, understanding and predicting the entropy of confined molecules remains a challenge. Here we show, using a set of nine aluminosilicate zeolite frameworks with broad variation in pore and cavity structure, that the entropy of adsorption can be predicted as a linear combination of rotational and translational entropy. The extent of entropy lost upon adsorption is predicted using only a single material descriptor, the occupiable volume (V _occ). Predictive capability of confined molecular ent

SUBMITTER: Dauenhauer PJ 

PROVIDER: S-EPMC6161062 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature