Marinova, Veselina;
Wood, Geoffrey PF;
Marziano, Ivan;
Salvalaglio, Matteo;
(2022)
Investigating the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets.
Crystal Growth & Design
10.1021/acs.cgd.1c01479.
(In press).
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Abstract
Surface defects play a crucial role in the process of crystal growth, as incorporation of growth units generally takes place on undercoordinated sites on the growing crystal facet. In this work, we use molecular 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 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 propensities. We find that the mechanism as well as the work of defect formation are markedly solvent and facet dependent. Based on Mean Force Integration and Well Tempered Metadynamics, 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 in-silico screenings of crystallization solvents.
| Type: | Article |
|---|---|
| Title: | Investigating the Role of Solvent in the Formation of Vacancies on Ibuprofen Crystal Facets |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.cgd.1c01479 |
| Publisher version: | https://doi.org/10.1021/acs.cgd.1c01479 |
| Language: | English |
| Additional information: | This version is the version of record, available under the Creative Commons Attribution 4.0 International (CC BY 4.0) licence. |
| Keywords: | Crystallization, Crystals, Defects, Solvents, Molecules |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10147601 |
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