Pitfalls and feedback when constructing topological pressure-temperature phase diagrams

R. Céolin (1, 2) , S. Toscani (3) , Ivo B. Rietveld (1) , M. Barrio (2) , J. Ll. Tamarit (2)

1 UPD5 Pharmacie - Université Paris Descartes - Faculté de Pharmacie de Paris
2 UPC - Universitat Politècnica de Catalunya [Barcelona]
3 ISCR - Institut des Sciences Chimiques de Rennes

The stability hierarchy between different phases of a chemical compound can be accurately reproduced in a topological phase diagram. This type of phase diagrams may appear to be the result of simple extrapolations, however, experimental complications quickly increase in the case of crystalline trimorphism (and higher order polymorphism). To ensure the accurate positioning of stable phase domains, a topological phase diagram needs to be consistent. This paper gives an example of how thermodynamic feedback can be used in the topological construction of phase diagrams to ensure overall consistency in a phase diagram based on the case of piracetam crystalline trimorphism.

Domains: Chemical Sciences; Theoretical and/or physical chemistry

R. Céolin, S. Toscani, Ivo B. Rietveld, M. Barrio, J. Ll. Tamarit. Pitfalls and feedback when constructing topological pressure-temperature phase diagrams. The European Physical Journal. Special Topics, 2017, 226 (5), pp.1031-1040. ⟨10.1140/epjst/e2016-60246-6⟩. ⟨hal-01532157⟩