Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	On the Different Faces of the Supercritical Phase of Water at a Near-Critical Temperature: Pressure-Induced Structural Transitions Ranging from a Gaslike Fluid to a Plastic Crystal Polymorph
Δημιουργός/Συγγραφέας:	Skarmoutsos, Ioannis Henao, Andrés Guardia, Elvira Samios, Jannis
Εκδότης:	American Chemical Society
Ημερομηνία:	2021-09-07
Γλώσσα:	Αγγλικά
ISSN:	1520-6106 1520-5207
DOI:	10.1021/acs.jpcb.1c05053
Άλλο:	34491748
Περίληψη:	The present study reports a systematic analysis of a wide variety of structural, thermodynamic, and dynamic properties of supercritical water along the near-critical isotherm of T = 1.03Tc and up to extreme pressures, using molecular dynamics and Monte Carlo simulations. The methodology employed provides solid evidence about the existence of a structural transition from a liquidlike fluid to a compressed, tightly packed liquid, in the density and pressure region around 3.4ρc and 1.17 GPa, introducing an alternative approach to locate the crossing of the Frenkel line. Around 8.5 GPa another transition to a face-centered-cubic plastic crystal polymorph with density 5.178ρc is also observed, further confirmed by Gibbs free energy calculations using the two-phase thermodynamic model. The isobaric heat capacity maximum, closely related to the crossing of the Widom line, has also been observed around 0.8ρc, where the local density augmentation is also maximized. Another structural transition has been observed at 0.2ρc, related to the transformation of the fluid to a dilute gas at lower densities. These findings indicate that a near-critical isotherm can be divided into different domains where supercritical water exhibits distinct behavior, ranging from a gaslike one to a plastic crystal one.
Τίτλος πηγής δημοσίευσης:	The Journal of Physical Chemistry B
Τόμος/Κεφάλαιο:	125
Τεύχος:	36
Σελίδες:	10260–10272
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Χημική τεχνολογία[EN] Chemical technolgy
Λέξεις-Κλειδιά:	Crystals Molecules Phase transitions Plastics Structural dynamics
Κάτοχος πνευματικών δικαιωμάτων:	© 2021 American Chemical Society
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.acs.org/doi/10.1021/acs.jpcb.1c05053
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο