Publication Date
2018
Journal or Book Title
ACS CENTRAL SCIENCE
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 (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.
DOI
https://doi.org/10.1021/acscentsci.8b00419
Pages
1235-1243
Volume
4
License
UMass Amherst Open Access Policy
Recommended Citation
Dauenhauer, Paul J. and Abdelrahman, Omar A., "A Universal Descriptor for the Entropy of Adsorbed Molecules in Confined Spaces" (2018). ACS CENTRAL SCIENCE. 864.
https://doi.org/10.1021/acscentsci.8b00419