Water-mediated aggregation of 2-butoxyethanol

Shannon R. Pattenaude, Blake M. Rankin, Kenji Mochizuki, Dor Ben-Amotz

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10 Citations (Scopus)

Abstract

Water plays an important role in mediating hydrophobic interactions, and yet open questions remain regarding the magnitude, and even the sign, of water-mediated contributions to the potential of mean force between a pair of oily molecules dissolved in water. Here, the water-mediated interaction between 2-butoxyethanol (BE) molecules dissolved in water is quantified using Raman multivariate curve resolution (Raman-MCR), molecular dynamics (MD) simulations, and random mixing (RM) predictions. Our results indicate that the number of contacts between BE molecules at concentrations between 0.2 M and 1 M exceeds RM predictions, but is less than some MD predictions. Moreover, the potential of mean force between BE molecules in water has a well depth that is shallower than the direct interaction between 1-ethoxybutane chains in the gas phase, and thus the water-mediated contribution to BE aggregation is repulsive, as it pulls BE molecules apart rather than pushing them together.

Original languageEnglish
Pages (from-to)24937-24943
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number36
DOIs
Publication statusPublished - 2016

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Pattenaude, S. R., Rankin, B. M., Mochizuki, K., & Ben-Amotz, D. (2016). Water-mediated aggregation of 2-butoxyethanol. Physical Chemistry Chemical Physics, 18(36), 24937-24943. https://doi.org/10.1039/c6cp04379h