Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers
Zhuravlev, ND; Siepmann, JI
| HERO ID | 4972438 |
|---|---|
| In Press | No |
| Year | 1997 |
| Title | Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers |
| Authors | Zhuravlev, ND; Siepmann, JI |
| Journal | Fluid Phase Equilibria |
| Volume | 134 |
| Issue | 1-2 |
| Page Numbers | 55-61 |
| Abstract | Direct configurational-bias Monte Carlo simulations in the Gibbs ensemble have been used to determine the vapor-liquid coexistence curves and critical points of three C30H62 isomers: n-triacontane (T-c = 851 K, rho(c) = 0.202 g cm(-3)), 11-nonylheneicosane (T-c = 835 K, rho(c) = 0.208 g cm(-3)), and 2,6,10,15,19,23-hexamethyltetracosane, also called 'squalane' (T-c = 807 K, rho(c) = 0.244 g cm(-3)). The calculations show that the molecular shape can have a substantial influence on the phase diagrams of isomeric alkanes and that, in particular, squalane deviates significantly from the principle of corresponding states. (C) 1997 Elsevier Science B.V. |
| Doi | 10.1016/S0378-3812(97)00029-0 |
| Wosid | WOS:A1997XJ57800004 |
| Url | http://linkinghub.elsevier.com/retrieve/pii/S0378381297000290 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Keyword | statistical mechanics; molecular simulation; vapor-liquid equilibria; isomeric alkanes |