Polymorph energy differences
What is it about?
We performed the largest computational study to date to understand the energy differences between polymorphs or organic molecules. Over 500 pairs of polymorphs with known crystal structures were studied using state of the art lattice energy minimisation and lattice dynamics calculations. This has provided distributions of lattice energy, entropy and free energy differences between polymorphs.
Why is it important?
Polymorphism of organic molecular crystals is important because the physical properties of materials are very strongly influenced by the arrangement of molecules in the material. This study is important because it informs us about the range of possible energy differences between polymorphs, and the relative importance of lattice eneregy and entropy differences, which influences the temperature dependence of polymorph relatve stabilities.
The following have contributed to this page: Professor Graeme Day
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