Vapor-liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states
Zhuravlev, ND; Martin, MG; Siepmann, JI
HERO ID
4972441
Reference Type
Journal Article
Year
2002
Language
English
| HERO ID | 4972441 |
|---|---|
| In Press | No |
| Year | 2002 |
| Title | Vapor-liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states |
| Authors | Zhuravlev, ND; Martin, MG; Siepmann, JI |
| Journal | Fluid Phase Equilibria |
| Volume | 202 |
| Issue | 2 |
| Page Numbers | 307-324 |
| Abstract | Coupled-decoupled configurational-bias Monte Carlo (CD-CBMC) simulations in the Gibbs ensemble were carried out to determine the vapor-liquid coexistence curves for n-triacontane and 2,6,10,15,19,23-hexamethyltetra-cosane (squalane). The transferable potentials for phase equilibria-united atom (TraPPE-UA) force field was used for these simulations. The simulated systems consisted of 200 molecules and the production periods extended to 100,000 Monte Carlo cycles, a system size about twice as large and a simulation length about one order of magnitude longer than used in previous simulations, The simulation results are in satisfactory agreement with the available experimental data. Examination of the coexistence curves in reduced units for the two triacontane isomers and for n-octane and 2,5 -dimethylhexane shows that both molecular weight and branching can lead to deviations from the principle of corresponding states. Analysis of the molecular structures in the vapor and liquid phases points to a partial collapse (self-solvation) of the triacontane isomers as the likely origin of the deviations from the principle of corresponding states. (C) 2002 Elsevier Science B.V. All rights reserved. |
| Doi | 10.1016/S0378-3812(02)00137-1 |
| Wosid | WOS:000177804300008 |
| Url | http://linkinghub.elsevier.com/retrieve/pii/S0378381202001371 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Language Text | English |
| Keyword | vapor-liquid equilibria; critical properties; isomeric alkanes; principle of corresponding states; molecular simulation |