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. 2019 Oct 31;1:100034. doi: 10.1016/j.ijpx.2019.100034

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© 2019 The Authors

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

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Fig. 1 — Schematic overview of the computational prediction process by COSMO-RS. A) The screening charge density (σ) and three-dimensional structure of for water , choline chloride , indomethacin , and lactic acid . B) A representation of the molecular segmentation of the molecule. C) The σ-profile of the solvent and solute. D) From the σ-profile the σ-potential is determined, which is used to calculate the chemical potential of a solution.

Schematic overview of the computational prediction process by COSMO-RS. A) The screening charge density (σ) and three-dimensional structure of for water , choline chloride , indomethacin , and lactic acid . B) A representation of the molecular segmentation of the molecule. C) The σ-profile of the solvent and solute. D) From the σ-profile the σ-potential is determined, which is used to calculate the chemical potential of a solution.