Water-mediated aggregation of 2-butoxyethanol

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

Research output: Contribution to journalArticle

9 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

Fingerprint

Agglomeration
Water
water
Molecules
molecules
Molecular dynamics
predictions
molecular dynamics
pushing
interactions
n-butoxyethanol
Gases
vapor phases
Computer simulation
curves
simulation

ASJC Scopus subject areas

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

Cite this

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

Water-mediated aggregation of 2-butoxyethanol. / Pattenaude, Shannon R.; Rankin, Blake M.; Mochizuki, Kenji; Ben-Amotz, Dor.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 36, 2016, p. 24937-24943.

Research output: Contribution to journalArticle

Pattenaude, SR, Rankin, BM, Mochizuki, K & Ben-Amotz, D 2016, 'Water-mediated aggregation of 2-butoxyethanol', Physical Chemistry Chemical Physics, vol. 18, no. 36, pp. 24937-24943. https://doi.org/10.1039/c6cp04379h
Pattenaude SR, Rankin BM, Mochizuki K, Ben-Amotz D. Water-mediated aggregation of 2-butoxyethanol. Physical Chemistry Chemical Physics. 2016;18(36):24937-24943. https://doi.org/10.1039/c6cp04379h
Pattenaude, Shannon R. ; Rankin, Blake M. ; Mochizuki, Kenji ; Ben-Amotz, Dor. / Water-mediated aggregation of 2-butoxyethanol. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 36. pp. 24937-24943.
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