Solvent dependency on polar morphology

Stoica, Cristina; Verwer, P.; Meekes, Hugo; Hoof, P. van

doi:10.1107/s0108767302085951

Cited by 1 publication

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“…7 Solvent polarity, steric interactions and hydrogen bonding capabilities have also been found to affect the growth rate of specific crystal facets, 8,9 while in some cases Coloumb and Van der Waals forces can have a significant impact. 10 In out recent work, 11 the dynamics and thermodynamics of solvent molecules at the crystalsolution interface reveal how the type, strength and lifetime of surface-solvent interactions can have a dramatic impact on the solvent behaviour at the crystal surface. Quantifying this information has provided a straightforward and easily accessible screening procedure of identifying solvents which have the potential to affect crystal shape anisotropy.…”

Section: Introductionmentioning

confidence: 99%

On the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets

Marinova

Wood

Marziano

et al. 2021

Preprint

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Surface defects play a crucial role in the process of crystal growth, as the incorporation of growth units generally takes place on under-coordinated sites on the growing crystal facet. In this work, we use molecular dynamics simulations to obtain information on the role of the solvent in the roughening of three morphologically-relevant crystal faces of form I of racemic ibuprofen. To this aim, we devise a computational strategy based on combining independent Well Tempered Metadynamics with Mean Force Integration. This approach enables us to evaluate the energetic cost associated with the formation of a surface vacancy for a set of ten solvents, covering a range of polarities and hydrogen-bonding ability. We find that both the mechanism of defect formation on these facets and the work associated with the process are indeed markedly solvent-dependent. The methodology developed in this work has been designed with the aim of capturing solvent effects at the atomistic scale while maintaining the computational efficiency necessary for implementation in high-throughput computational screenings of crystallization solvents.

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