Microstructure of neat alcohols: a molecular dynamics study
Zoranić, L; Sokolić, F; Perera, A
| HERO ID | 1046546 |
|---|---|
| In Press | No |
| Year | 2007 |
| Title | Microstructure of neat alcohols: a molecular dynamics study |
| Authors | Zoranić, L; Sokolić, F; Perera, A |
| Journal | Journal of Chemical Physics |
| Volume | 127 |
| Issue | 2 |
| Page Numbers | 024502 |
| Abstract | Neat methanol and tert-butanol are studied by molecular dynamics with the focus on the microstructure of these two alcohols. The site-site radial distribution functions, the corresponding structure factors, and an effective local one-body density function are shown to be the appropriate statistical quantities that point in a complementary manner towards the same microstructure for any given liquid. Methanol is found to be a weakly associated liquid forming various chainlike patterns (open and closed) while tert-butanol is almost entirely associated and forms micellelike primary pattern. The presence of stable local microheterogeneity within homogeneous disordered phase appears as a striking feature of these liquids. The absence of any such apparent clustering in water--a stronger hydrogen bonding liquid--through the same two statistical quantities is analyzed. |
| Doi | 10.1063/1.2753482 |
| Pmid | 17640132 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Language Text | English |
| Is Qa | No |