The conductor-like screening model for polymers and surfaces

Abstract

The DMol³ COSMO method is revisited and generalized for infinite polymer and surface models with periodic boundary conditions. The procedure works also for three dimensionally periodic solid models with internal surfaces. A new solvent accessible surface grid construction is presented, where the grid points and weights are a continuous function for all atomic geometries. The calculated solvation energy is also continuous by consequence, which is useful for all calculations which involve geometry changes of the atomic framework. The new method is tested with a few examples.

Keywords:

• COSMO
• Solvation model
• Periodic boundary conditions
• Density functional theory

Acknowledgements

The author thanks A. Klamt and F. Eckert for stimulating discussions and for help with COSMO-therm benchmarks.