An ensemble-free-energy framework predicts binary and ternary molecular mixed crystals
Academic source · Crystal Growth & Design / American Chemical Society
Source published: · Event / reporting date: 2026-10-22
Site published: 2026-11-03 · Updated: 2026-11-03
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What changed
A Crystal Growth & Design study combines CSP, force-field and lattice-dynamics calculations, machine-learning energy corrections, and scaled partition functions to model mixed crystals of anthracene, acridine, and phenazine. It reproduces key experimental binary trends and a ternary phase while predicting additional stable compositions. The validation uses model molecular systems rather than pharmaceutical drug products.
Why it may matter
The framework may inform modeling of impurity incorporation and multicomponent solid design. Application to a particular drug system would require experimental evidence and further validation.
The interpretation above is analysis, not a conclusion attributed to the original source.
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