Journal or Book Title
ACS CENTRAL SCIENCE
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 (Vocc). Predictive capability of conﬁned molecular entropy permits an understanding of the relation with adsorption enthalpy, the ability to computationally screen microporous materials, and an understanding of the role of conﬁnement on the kinetics of molecules in conﬁned spaces.
UMass Amherst Open Access Policy
Dauenhauer, Paul J. and Abdelrahman, Omar A., "A Universal Descriptor for the Entropy of Adsorbed Molecules in Confined Spaces" (2018). ACS CENTRAL SCIENCE. 864.