A polarizable continuum model for molecules at spherical diffuse interfaces

Roberto Di Remigio, Krzysztof Mozgawa, Hui Cao, Ville Weijo, Luca Frediani
2016 Journal of Chemical Physics  
We present an extension of the Polarizable Continuum Model (PCM) to simulate solvent effects at diffuse interfaces with spherical symmetry, such as nanodroplets and micelles. We derive the form of the Green's function for a spatially varying dielectric permittivity with spherical symmetry and exploit the integral equation formalism of the PCM for general dielectric environments to recast the solvation problem into a continuum solvation framework. This allows the investigation of the solvation
more » ... of the solvation of ions and molecules in nonuniform dielectric environments, such as liquid droplets, micelles or membranes, while maintaining the computationally appealing characteristics of continuum solvation models. We describe in detail our implementation, both for the calculation of the Green's function and for its subsequent use in the PCM electrostatic problem. The model is then applied on a few test systems, mainly to analyze the effect of interface curvature on solvation energetics. C 2016 AIP Publishing LLC. [http://dx.
doi:10.1063/1.4943782 pmid:27036423 fatcat:rewvxykwqfdljbhjlkkdgn6hii