Determining short-lived solid forms during phase transformations using molecular dynamics. Issue 27 (10th June 2019)

• Record Type: Journal Article
• Authors: Larsen, Anders S.; Olsen, Mark A.; Moustafa, Hadeel; Larsen, Flemming H.; Sauer, Stephan P. A.; Rantanen, Jukka; Madsen, Anders Ø.
• Is Part Of: CrystEngComm. Volume 21:Issue 27(2019)
• Page Start: 4020
• Page End: 4024
• Publication Date: 2019-06-10
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c9ce00460b
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : We demonstrate that elusive high-energy metastable crystal structures can be determined from molecular dynamics simulations. Abstract : The dehydration process of the widely studied drug theophylline is unravelled by combining molecular dynamics simulations with powder X-ray diffraction and solid-state NMR measurements and calculations. Based on the simulation, we determine a high-energy short-lived metastable crystal form, and additionally suggest the existence of a fast-converting form.