The Acridine Polymorph Landscape: Characterization and Selective Control by Additives
Abstract
Polymorphism in molecular crystals presents a major challenge for controlling crystallization. Here, we combine experiment and theory to characterize the polymorph landscape of acridine and investigate its selective control by additives. Melt crystallization experiments resolve the previously unknown structure of form VIII, while topological crystal structure prediction recovers all seven known unsolvated polymorphs with determined crystal structures. Combining a fine-tuned machine-learned interatomic potential with anharmonic free energy calculations reproduces the experimentally observed stability relationships and reveals a shallow free energy landscape. Finally, experimentally observed additive-induced polymorph preferences correlate with mixed-crystal substitutional defect energies and topological similarities between additive and acridine crystal structures. Together, these results provide a comprehensive picture of acridine polymorphism, linking crystal structure, thermodynamic stability, and additive-controlled crystallization.
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BibTeX
@misc{lahouari2026acridine,
title = {{The Acridine Polymorph Landscape: Characterization and Selective Control by Additives}},
author = {Adam Lahouari and Hengyu Zhou and Nikolaos Galanakis and Michael Kilgour and Daisuke Kuroshima and Jihye Han and Bart Kahr and Mark E. Tuckerman and Alexander G. Shtukenberg and Jutta Rogal},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.37597},
eprint = {2610.37597},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.37597},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - The Acridine Polymorph Landscape: Characterization and Selective Control by Additives
AU - Adam Lahouari
AU - Hengyu Zhou
AU - Nikolaos Galanakis
AU - Michael Kilgour
AU - Daisuke Kuroshima
AU - Jihye Han
AU - Bart Kahr
AU - Mark E. Tuckerman
AU - Alexander G. Shtukenberg
AU - Jutta Rogal
PY - 2026
DA - 2026/10/27
PB - arXiv
DO - 10.48550/arxiv.2610.37597
UR - https://arxiv.org/abs/2610.37597
AB - Polymorphism in molecular crystals presents a major challenge for controlling crystallization. Here, we combine experiment and theory to characterize the polymorph landscape of acridine and investigate its selective control by additives. Melt crystallization experiments resolve the previously unknown structure of form VIII, while topological crystal structure prediction recovers all seven known unsolvated polymorphs with determined crystal structures. Combining a fine-tuned machine-learned interatomic potential with anharmonic free energy calculations reproduces the experimentally observed stability relationships and reveals a shallow free energy landscape. Finally, experimentally observed additive-induced polymorph preferences correlate with mixed-crystal substitutional defect energies and topological similarities between additive and acridine crystal structures. Together, these results provide a comprehensive picture of acridine polymorphism, linking crystal structure, thermodynamic stability, and additive-controlled crystallization.
ER -