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Abstract
Essential topological indices of the hydrogen-bond networks of water, methanol, ethanol, and their binary mixtures adsorbed in microporous silicalite-1 (a hydrophobic zeolite with potential application for biofuel processing) are analyzed and compared to their bulk liquid counterparts. These include the geodesic distribution (the shortest H-bond pathways between molecular vertices), the average length, the geodesic index, the orientation and distance of the adsorbate to the interior of the zeolite, and the sorbate-sorbate and sorbate-sorbent distributions of H-bonds. In combination, they describe how the H-bond networks are altered when going from the bulk to the confined silicalite-1 environment. The speciation of the adsorbed compounds is quantified in terms of their network connectivity, revealing that pure water has a high probability of forming long, contiguous H-bonded chains in silicalite-1 at high loading, while alcohols form small dimeric/trimeric clusters. The extent to which the H-bond network of binary water-alcohol systems is altered relative to either unary system is quantified, demonstrating an enhanced interconnectivity that is reflected in the tendency of individual H2O molecules to become co-adsorbed with alcohol clusters in the zeolite framework. Selectivity for the alcohol over water diminishes with increasing alcohol loading as the H-bonded clusters serve as favorable adsorption sites for H2O.
Original language | English (US) |
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Pages (from-to) | 19723-19732 |
Number of pages | 10 |
Journal | Journal of Physical Chemistry C |
Volume | 118 |
Issue number | 34 |
DOIs | |
State | Published - Aug 28 2014 |
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Dive into the research topics of 'Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation'. Together they form a unique fingerprint.Projects
- 1 Finished
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NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G., Tsapatsis, M. & Goodpaster, J. D.
9/1/12 → 8/31/17
Project: Research project