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Interfacial tension of nonassociating pure substances and binary mixtures by density functional theory combined with Peng-Robinson equation of state.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Li, Zhidong Firoozabadi, Abbas |
| Copyright Year | 2009 |
| Abstract | We develop a density functional theory and investigate the interfacial tension of several pure substances N(2), CO(2), H(2)S, normal alkanes from C(1) to nC(10), and binary mixtures C(1)/C(3), C(1)/nC(5), C(1)/nC(7), C(1)/nC(10), CO(2)/nC(4), N(2)/nC(5), N(2)/nC(6), N(2)/nC(8), N(2)/nC(10), nC(6)/nC(7), nC(6)/nC(8), and nC(6)/nC(10). The theory is combined with the semiempirical Peng-Robinson equation of state (PR-EOS). The weighted density approximation (WDA) is adopted to extend the bulk excess Helmholtz free energy to the inhomogeneous interface. Besides, a supplementary term, quadratic density expansion (QDE), is introduced to account for the long-range characteristic of intermolecular dispersion attractions, which cannot be accurately described by the WDA. In the bulk limit, the QDE vanishes and the theory is reduced to the PR-EOS. For pure substances, the potential expansion parameter is the only adjustable parameter in the QDE and determined by using a single measured interfacial tension at the lowest temperature examined. Then without any parameter adjustment, we faithfully predict the interfacial tensions of pure substances and mixtures over a wide range of conditions. |
| Starting Page | 154108 |
| Ending Page | 154108 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.eng.yale.edu/aflab/archive/pdf/2JCPIFT2009.pdf |
| PubMed reference number | 19388737v1 |
| Alternate Webpage(s) | https://doi.org/10.1063/1.3100237 |
| DOI | 10.1063/1.3100237 |
| Journal | The Journal of chemical physics |
| Volume Number | 130 |
| Issue Number | 15 |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Alkanes Entity Name Part Qualifier - adopted High Density Lipoproteins Interface Device Component Population Parameter Tension Headache free energy mixture substance |
| Content Type | Text |
| Resource Type | Article |
