Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/95642
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | The phase diagram of ice: A quasi-harmonic study based on a flexible water model |
Autor: | Ramírez, Rafael CSIC ORCID; Neuerburg, N.; Herrero, Carlos P. CSIC ORCID | Fecha de publicación: | 2013 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 139(8): 084503 (2013) | Resumen: | The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in which the presence of symmetric O-H-O bonds prevents its modeling with this empirical interatomic potential. The simplicity of our approach allows us to study ice phases at state points of the T-P plane that have been omitted in previous simulations using free energy methods based on thermodynamic integration. The effect in the phase diagram of averaging the proton disorder that appears in several ice phases has been studied. It is found particularly relevant for ice III, at least for cell sizes typically used in phase coexistence simulations. New insight into the capability of the employed water model to describe the coexistence of ice phases is presented. We find that the H-ordered ices IX and XIV, as well as the H-disordered ice XII, are particularly stable for this water model. This fact disagrees with experimental data. The unexpected large stability of ice IX is a property related to the TIP4P-character of the water model. Only after omission of these three stable ice phases, the calculated phase diagram becomes in reasonable qualitative agreement to the experimental one in the T-P region corresponding to ices Ih, II, III, V, and VI. The calculation of the phase diagram in the quantum and classical limits shows that the most important quantum effect is the stabilization of ice II due to its lower zero-point energy when compared to that one of ices Ih, III, and V. © 2013 AIP Publishing LLC. | Versión del editor: | http://dx.doi.org/10.1063/1.4818875 | URI: | http://hdl.handle.net/10261/95642 | DOI: | 10.1063/1.4818875 | Identificadores: | doi: 10.1063/1.4818875 issn: 0021-9606 e-issn: 1089-7690 |
Aparece en las colecciones: | (ICMM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
phase diagram of ice.pdf | 577,46 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
13
checked on 27-mar-2024
WEB OF SCIENCETM
Citations
12
checked on 15-feb-2024
Page view(s)
287
checked on 23-abr-2024
Download(s)
391
checked on 23-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.