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Reducing complexity by implicit solvation models.

Presenter
November 16, 2016
Abstract
Reducing complexity by implicit solvation models. Benjamin Stamm RWTH Aachen Mathematics The large majority of chemically interesting phenomena take place in liquid phase, where the environment (e.g., solvent) can play a crucial role in determining the structure, the properties and the dynamics of the system to be studied. In a practical context, accounting for all solvent molecules explicitly mat be infeasible due to the complexity of the underlying equations. A particular choice to reduce the complexity is to model the solvent to be a polarisable continuum medium. The resulting electrostatic energy contribution to the solvation energy can be computed by solving a Poisson-type interface problem. To design a fast and efficient electrostatic solver is a delicate task as the electrostatic potential only decays slowly, i.e. with a rate 1/r, towards infinity. We refer to integral equations on the interface between the solvent and the solute in order to discretize the problem using a new domain decomposition paradigm for integral equations