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Updated: Oct 5, 2025
Methane Hydrate Crystallization on Sessile Water Droplets
Published on: May 26, 2021
Expulsion of Hydroxide Ions from Methyl Hydration Shells
Aria J Bredt1, Yongbin Kim1, Denilson Mendes de Oliveira1
1Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States.
Abstract:
The affinity of hydroxide ions for methyl hydration shells is assessed using a combined experimental and theoretical analysis of tert-butyl alcohol (TBA) dissolved in pure water and aqueous NaOH and NaI. The experimental results are obtained using Raman multivariate curve resolution (Raman-MCR) and a new three-component total least squares (Raman-TLS) spectral decomposition strategy used to highlight vibrational perturbations resulting from interactions between TBA and aqueous ions. The experiments are interpreted and extended with the aid of effective fragment potential molecular dynamics (EFP-MD) simulations, as well as Kirkwood-Buff calculations and octanol/water partition measurements, to relate TBA-ion distribution functions to TBA solubility changes. The combined experimental and simulation results reveal that methyl group hydration shells more strongly expel hydroxide than iodide anions, whose populations near the methyl groups of TBA are predicted to be correlated with sodium counterion localization near the TBA hydroxyl group.
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