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A polarizable continuum model for molecules at spherical diffuse interfaces

Permanent link
https://hdl.handle.net/10037/10067
DOI
https://doi.org/10.1063/1.4943782
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Date
2016-03-22
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Author
Di Remigio, Roberto; Mozgawa, Krzysztof; Cao, Hui; Weijo, Ville; Frediani, Luca
Abstract
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 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.
Publisher
AIP Publishing
Citation
Journal of Chemical Physics 2016, 144:124103
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