Prediction of phase equilibria in systems containing large flexible molecules using COSMO-RS: State-of-the-problem

In order to develop an efficient and reliable methodology to select the molecular conformations of large flexible molecules, we suggest to combine the Conductor-like Screening Model for Realistic Solvation (COSMO-RS) with condensed phase molecular dynamics (MD) considering solute partitioning in aqueous micellar solutions as an example. In general, the whole procedure is aimed at consistent, reproducible, and foreseeable error behaviour in the COSMO-RS predictions of fluid phase equilibria in systems containing large flexible molecules (surfactants, drugs, macromolecules, etc.).

► Goal: a priori predictions of phase equilibria in systems with flexible molecules.
► COSMO-RS and solute partition equilibria in micellar solutions are used as a case.
► MD simulations are used to obtain conformations of a large flexible surfactant.
► Choice of conformations should be built on a probability-based selection.