Investigating the hydration and structural changes of molecular organic materials under high-pressure conditions

Abstract

RMS root mean square Z N P T partition function, or RSS residual sum of squares number of molecules per unit cell s reduced coordinate xviii Database study on hydrate formation at high pressure Water is the most common solvent present in molecular organic materials, 9 and is easily incorporated in their structure due to its small size and H-bond forming capabilities. 10 Despite its ubiquitous presence and a considerable amount of research on the topic (Ch. 2), our understanding of the role of water in organic crystals is still limited, and prediction and control of hydrate formation remains an open question in crystal engineering. 11 A complete database study of hydrates formed at high pressure has been performed to bring to light trends on hydrate formation which can further contribute to systematise our overall knowledge on phase transformations. An equation of state for the compressibility of lattice water has been modelled as part of this study, providing an use-