An integral equation theory for solvation effects on the molecular structural fluctuation.
J Chem Phys
; 143(1): 014104, 2015 Jul 07.
Article
en En
| MEDLINE
| ID: mdl-26156462
ABSTRACT
A new integral equation theory is proposed, which enables us to efficiently compute conformational distribution of a polyatomic molecule in solution phase. The solvation effect on the intramolecular correlation function is evaluated through a self-consistent procedure. In addition, the analytical expression of solvation free energy is derived, explicitly taking into account the molecular structural fluctuation. The derived equation establishes a direct route between the structural fluctuation and free energy of the molecule. The method was successfully applied to a series of n-alkanes in aqueous solutions to demonstrate the superiority of the proposed theory.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2015
Tipo del documento:
Article
País de afiliación:
Japón