Abstract
Molecular dynamic simulations have been carried out for aqueous solutions of t-butylalcohol (TEA) and urea. TBA molecules associate with each other at very dilute to 8 mol% TBA concentration by the contact of hydrophobic groups. The association of TBA molecules at 17 mol% TBA solution arises from hydrogen bondings between TBA molecules as well as the association of urea molecules at 17 mol%.
| Original language | English |
|---|---|
| Pages (from-to) | 77-84 |
| Number of pages | 8 |
| Journal | Fluid Phase Equilibria |
| Volume | 83 |
| Issue number | C |
| DOIs | |
| Publication status | Published - Feb 1993 |
| Externally published | Yes |
Keywords
- molecular dynamics
- simulation
- t-butyl alcohol
- urea
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Cite this
Tanaka, H., & Nakanishi, K. (1993). Structure of aqueous solutions of amphiphilies: t-butyl alcohol and urea solutions. Fluid Phase Equilibria, 83(C), 77-84. https://doi.org/10.1016/0378-3812(93)87009-P