Affiliation:
1. XtalPi Inc. 245 Main St 11th Floor Cambridge MA 02142 USA
2. Merck KGaA Frankfurter Straße 250 64293 Darmstadt Germany
3. Shenzhen Jingtai Technology Co., Ltd. International Biomedical Innovation Park II 3F No. 2 Hongliu Road, Futian District Shenzhen 518100 China
Abstract
AbstractThe crystal habit can have a profound influence on the physical properties of crystalline materials, and thus controlling the crystal morphology is of great practical relevance across many industries. Herein, this work investigates the effect of polymer additives on the crystal habit of metformin HCl with both experiments and computational methods with the aim of developing a combined screening approach for crystal morphology engineering. Crystallization experiments of metformin HCl are conducted in methanol and in an isopropanol‐water mixture (8:2 V/V). Polyethylene glycol, polyvinylpyrrolidone, Tween80, and hydroxypropyl methylcellulose polymer additives are used in low concentrations (1–2% w/w) in the experiments to study the effect they have on modifying the crystal habit. Additionally, this work has developed computational methods to characterize the morphology “landscape” and quantifies the overall effect of solvent and additives on the predicted crystal habits. Further analysis of the molecular dynamics simulations is used to rationalize the effect of additives on specific crystal faces. This work demonstrates that the effects of additives on the crystal habit are a result of their absorption and interactions with the slow growing {100} and {020} faces.
Subject
General Materials Science,General Chemistry
Cited by
6 articles.
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