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%.
- molecular dynamics
- t-butyl alcohol
ASJC Scopus subject areas
- Fluid Flow and Transfer Processes
- Physical and Theoretical Chemistry