Abstract
In this work, batch-adsorption experiments and molecular simulations are employed to probe the adsorption of binary mixtures containing ethanol or a linear alkane-1,n-diol solvated in water or ethanol onto silicalite-1. Since the batch-adsorption experiments require an additional relationship to determine the amount of solute (and solvent) adsorbed, as only the bulk liquid reservoir can be probed directly, molecular simulations are used to provide a relationship between solute and solvent adsorption for input to the experimental bulk measurements. The combination of bulk experimental measurements and simulated solute–solvent relationship yields solvent and solute loadings that are self-consistent with simulation alone, and allow for an assessment of the various assumptions made in the literature. At low solution concentrations, the solute loading calculated is independent of the assumption made. At high concentrations, a negligent choice of assumption can lead to systematic overestimation or underestimation of calculated solute loading.
| Original language | English (US) |
|---|---|
| Article number | e16868 |
| Journal | AIChE Journal |
| Volume | 66 |
| Issue number | 4 |
| DOIs | |
| State | Published - Apr 1 2020 |
Bibliographical note
Publisher Copyright:Published 2019. This article is a U.S. Government work and is in the public domain in the USA.
Keywords
- Monte Carlo molecular simulation
- adsorption/liquid
- materials
- separation techniques
