A perturbation density functional theory for hydrogen bonding cyclic molecules

作者：Marshall Bennett D; Garcia Cuellar Alejandro J; Chapman Walter G^*

来源：Molecular Physics, 2012, 110(23): 2927-2939.

DOI：10.1080/00268976.2012.683889

• density functional theory
• Wertheim%26apos
• s theory
• inhomogeneous fluids
• complex fluids
• statistical mechanics
• molecular simulation

Using the framework of Wertheim%26apos;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.

• 出版日期2012