Models of electrolyte solutions from molecular descriptions: The example of NaCl solutions

作者：Molina John Jairo^*; Dufreche Jean Francois; Salanne Mathieu; Bernard Olivier; Jardat Marie; Turq Pierre

来源：Physical Review E, 2009, 80(6): 065103.

DOI：10.1103/PhysRevE.80.065103

• association
• electrolytes
• ionic conductivity
• liquid structure
• liquid theory
• molecular dynamics method
• perturbation theory
• sodium compounds
• thermodynamic properties

We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit solvent representation. Effective potentials between ions in solution are calculated to perform perturbation theory calculations, in order to derive the best possible description in terms of charged hard spheres. Applying this method to NaCl solutions yields excellent agreement with the all-atom model, provided ion association is taken into account.

• 出版日期2009-12
• 单位中国地震局