A perturbation density functional theory for hydrogen bonding cyclic molecules
| Autor: | Walter G. Chapman, Bennett D. Marshall, Alejandro J. García-Cuéllar |
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| Rok vydání: | 2012 |
| Předmět: |
Canonical ensemble
Orbital-free density functional theory Chemistry Triatomic molecule Monte Carlo method Intermolecular force Biophysics Thermodynamics Statistical mechanics Condensed Matter Physics Molecule Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Molecular Biology |
| Zdroj: | Molecular Physics. 110:2927-2939 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2012.683889 |
| Popis: | Using the framework of Wertheim's thermodynamic perturbation theory, a new polyatomic density functional theory is developed to account for the intermolecular association of cyclic molecules in interfacial systems. To test the theory, Monte Carlo simulations in the canonical ensemble were performed for the specific case of an associating triatomic ring with one association site next to a hard wall. The theory and simulation results were found to be in good agreement. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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