Effective critical point location: application to thiophenes
| Autor: | Javier Pérez-Pellitero, Allan D. Mackie, Philippe Ungerer |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
Chemistry
General Chemical Engineering Monte Carlo method General Chemistry Condensed Matter Physics Binder parameter Critical point (thermodynamics) Modeling and Simulation Histogram General Materials Science Monte Carlo method in statistical physics Ising model Statistical physics Scaling Information Systems Monte Carlo molecular modeling |
| Zdroj: | Molecular Simulation. 33:777-785 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927020701209919 |
| Popis: | The anisotropic united atom (AUA) 4 model has been used to calculate the vapor–liquid equilibria of thiophene, 2-methylthiophene and 2,5-dimethylthiophene as well as to locate their critical points using Monte Carlo histogram reweighting (HR) techniques combined with either a fourth order cumulant calculation (Binder parameter) or a mixed-field study. The combination of the cumulant method with the use of finite size scaling is found to present advantages with respect to the mixed-field analysis since no matching to the Ising universal distribution is required while maintaining the same statistical efficiency. In particular, the model critical density of thiophene has been located with a statistical accuracy of less than 0.2% within 3% of the experimental value and the model critical temperature has been located with a statistical accuracy of less than 0.1% within 1% of the experimental value. |
| Databáze: | OpenAIRE |
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