Turner, TD orcid.org/0000-0003-3776-2044, Dawson, N, Edwards, M et al. (4 more authors) (2022) A Digital Mechanistic Workflow for Predicting Solvent-Mediated Crystal Morphology: The α and β Forms of l-Glutamic Acid. Crystal Growth & Design. ISSN 1528-7483
Abstract
The solvent-mediated crystal morphologies of the α and β polymorphic forms of l-glutamic acid are presented. This work applies a digital mechanistically based workflow that encompasses calculation of the crystal lattice energy and its constituent intermolecular synthons, their interaction energies, and their key role in understanding and predicting crystal morphology as well as assessing the surface chemistry, topology, and solvent binding on crystal habit growth surfaces. Through a comparison between the contrasting morphologies of the conformational polymorphs of l-glutamic acid, this approach highlights how the interfacial chemistry of organic crystalline materials and their inherent anisotropic interactions with their solvation environments direct their crystal habit with potential impact on their further downstream processing behavior.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Authors. Published by American Chemical Society. This is an open access article under the terms of the Attribution 4.0 International (CC BY 4.0) |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Inorganic Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 13 May 2022 14:19 |
Last Modified: | 25 Jun 2023 22:59 |
Published Version: | https://doi.org/10.1021%2Facs.cgd.1c01490 |
Status: | Published |
Publisher: | American Chemical Society (ACS) |
Identification Number: | 10.1021/acs.cgd.1c01490 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:186795 |