Reference : Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25085
Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
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Reilly, Anthony M. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
2014
PHYSICAL REVIEW LETTERS
AMER PHYSICAL SOC
113
5
Yes (verified by ORBilu)
International
0031-9007
ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
[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.
http://hdl.handle.net/10993/25085
10.1103/PhysRevLett.113.055701
Article

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