3D-RISM based continuum models

3D-RISM based ionic density around Dna

The three-dimensional Reference Interaction Site Model is an integral equation-based continuum model providing the equilibrium distribution functions of solvent species, possibly represented as combinations of interacting sites.

In our activity, we are extending the applicability of these models to systems involving constant potential substrates, such as electrified interfaces, combining the advantages of both the Poisson equation-based approaches with the possibility to account also for non electric solute-solvent forces, as it is commonly done by integral equation approaches.