Solvation at Surfaces and Interfaces: A Quantum-Mechanical/ Continuum Approach Including Nonelectrostatic Contributions

We present an integrated QM/classical approach to treat solvation at diffuse solvent surfaces and interfaces within the framework of continuum solvation models. Solvation energy is divided into electrostatics, dispersion, repulsion, and cavitation contributions, which are all modeled within a QM formulation with the exception of cavitation. The model is tested by studying solvation energy profiles of small molecules and comparing them with atomistic simulations available in the literature. The good agreement found in the two investigated sets of systems indicates both the feasibility and the semiquantitative accuracy of the approach.