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Issue 27, 2019
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Determining short-lived solid forms during phase transformations using molecular dynamics

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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.

Graphical abstract: Determining short-lived solid forms during phase transformations using molecular dynamics

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Publication details

The article was received on 28 Mar 2019, accepted on 24 May 2019 and first published on 24 May 2019


Article type: Communication
DOI: 10.1039/C9CE00460B
CrystEngComm, 2019,21, 4020-4024

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    Determining short-lived solid forms during phase transformations using molecular dynamics

    A. S. Larsen, M. A. Olsen, H. Moustafa, F. H. Larsen, S. P. A. Sauer, J. Rantanen and A. Ø. Madsen, CrystEngComm, 2019, 21, 4020
    DOI: 10.1039/C9CE00460B

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