An energy ranking method with a proven accuracy of ca. 1 kJ/mol is presented that can be used to predict solid-solid phase transitions as a function of temperature, relative solubility differences of polymorphs and hydrate-anhydrate phase transitions as a function of relative humidity and temperature. The method is implemented in the crystal structure prediction program GRACE and builds on the PBE(0)+MBD+Fvib approach [1] that combines crystal structure optimization at the dispersion-corrected PBE level with single-point corrections and phonon free-energy calculations. All DFT calculations are carried out with the FHIaims program driven by GRACE. Some of the short-comings of the original method, namely high CPU-time requirements for the phonon calculations and frequent encounter of imaginary modes, are alleviated by blending energy calculations at ab initio level with tailor-made force field calculations. The impact of the new method on industrial solid-state form selection is discussed.

Energy ranking method with physico-chemical accuracy rationalizes solid-state form selection

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.