Structure of aqueous solutions of amphiphilies: t-butyl alcohol and urea solutions

Hideki Tanaka; Koichiro Nakanishi

doi:10.1016/0378-3812(93)87009-P

Structure of aqueous solutions of amphiphilies: t-butyl alcohol and urea solutions

Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journal › Article › peer-review

24 Citations (Scopus)

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	https://doi.org/10.1016/0378-3812(93)87009-P
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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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%.",

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AB - 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%.

KW - molecular dynamics

KW - simulation

KW - t-butyl alcohol

KW - urea

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