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 - 1993 |
| Externally published | Yes |
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Keywords
- molecular dynamics
- simulation
- t-butyl alcohol
- urea
ASJC Scopus subject areas
- Fluid Flow and Transfer Processes
- Physical and Theoretical Chemistry
Cite this
Structure of aqueous solutions of amphiphilies : t-butyl alcohol and urea solutions. / Tanaka, Hideki; Nakanishi, Koichiro.
In: Fluid Phase Equilibria, Vol. 83, No. C, 1993, p. 77-84.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structure of aqueous solutions of amphiphilies
T2 - t-butyl alcohol and urea solutions
AU - Tanaka, Hideki
AU - Nakanishi, Koichiro
PY - 1993
Y1 - 1993
N2 - 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%.
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
UR - http://www.scopus.com/inward/record.url?scp=0027539777&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0027539777&partnerID=8YFLogxK
U2 - 10.1016/0378-3812(93)87009-P
DO - 10.1016/0378-3812(93)87009-P
M3 - Article
VL - 83
SP - 77
EP - 84
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
IS - C
ER -