Article (Scientific journals)
Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
Reilly, Anthony M.; Tkatchenko, Alexandre
2014In PHYSICAL REVIEW LETTERS, 113 (5)
Peer reviewed
 

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Abstract :
[en] Aspirin has been used and studied for over a century but has only recently been shown to have an additional polymorphic form, known as form II. Since the two observed solid forms of aspirin are degenerate in terms of lattice energy, kinetic effects have been suggested to determine the metastability of the less abundant form II. Here first-principles calculations provide an alternative explanation based on free-energy differences at room temperature. The explicit consideration of many-body van der Waals interactions in the free energy demonstrates that the stability of the most abundant form of aspirin is due to a subtle coupling between collective electronic fluctuations and quantized lattice vibrations. In addition, a systematic analysis of the elastic properties of the two forms of aspirin rules out mechanical instability of form II as making it metastable.
Disciplines :
Physics
Author, co-author :
Reilly, Anthony M.;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
External co-authors :
yes
Title :
Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
Publication date :
2014
Journal title :
PHYSICAL REVIEW LETTERS
ISSN :
0031-9007
Publisher :
AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, Unknown/unspecified
Volume :
113
Issue :
5
Peer reviewed :
Peer reviewed
Commentary :
Article
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