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Some considerations on the water polymorphism and the liquid-liquid transition by the density behavior in the liquid phase

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5095687· OSTI ID:1610145
 [1];  [2];  [2];  [2];  [3]
  1. Istituto dei Sistemi Complessi, Roma (Italy); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Nuclear Science and Engineering; DOE/OSTI
  2. Univ. di Messina (Italy)
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Nuclear Science and Engineering
+ Show Author Affiliations
The bulk liquid water density data (ρ) are studied in a very large temperature pressure range including also the glass phases. A thorough analysis of their isobars, together with the suggestions of recent thermodynamical studies, gives evidence of two crossovers at T* and P* above which the hydrogen bond interaction is unable to arrange the tetrahedral network that is at the basis of the liquid polymorphism giving rise to the low density liquid (LDL). The curvatures of these isobars, as a function of T, are completely different: concave below P* (where maxima are) and convex above. In both the cases, a continuity between liquid and glass is observed with P* as the border of the density evolution toward the two different polymorphic glasses (low and high density amorphous). The experimental data of the densities of these two glasses also show a markedly different pressure dependence. Here, on the basis of these observations in bulk water and by considering a recent study on the growth of the LDL phase, by decreasing temperature, we discuss the water liquid-liquid transition and evaluate the isothermal compressibility inside the deep supercooled regime. Such a quantity shows an additional maximum that is pressure dependent that under ambient conditions agrees with a recent X-ray experiment. In particular, the present analysis suggests the presence of a liquid-liquid critical point located at about 180 MPa and 197 K.
Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
FG02-90ER45429
OSTI ID:
1610145
Alternate ID(s):
OSTI ID: 1545411
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 151; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (55)

The Pressure Dependence of Self Diffusion in Supercooled Light and Heavy Water journal October 1988
Confined Water as Model of Supercooled Water journal March 2016
Advances in Computational Studies of the Liquid–Liquid Transition in Water and Water-Like Models journal August 2018
Molecule 1-Methyl-5-nitroindoline Probes the Structural Change of Liquid Water with Temperature journal December 2018
Relaxation process in deeply supercooled water by Mandelstam-Brillouin scattering journal January 1989
Density, thermal expansivity, and compressibility of liquid water from 0.deg. to 150.deg.. Correlations and tables for atmospheric pressure and saturation reviewed and expressed on 1968 temperature scale journal January 1975
Complete vitrification in pure liquid water and dilute aqueous solutions journal December 1980
‘Melting ice’ I at 77 K and 10 kbar: a new method of making amorphous solids journal August 1984
An apparently first-order transition between two amorphous phases of ice induced by pressure journal March 1985
Phase behaviour of metastable water journal November 1992
Relationship between melting and amorphization of ice journal December 1996
Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature journal June 2014
A singular thermodynamically consistent temperature at the origin of the anomalous behavior of liquid water journal December 2012
A second distinct structural “state” of high-density amorphous ice at 77 K and 1 bar journal December 2001
Density minimum of confined water at low temperatures: a combined study by small-angle scattering of X-rays and neutrons journal January 2012
The thermodynamical response functions and the origin of the anomalous behavior of liquid water journal January 2013
Supercooled and Glassy Water journal June 2003
PVT Properties of Water and Mercury journal May 1971
Two‐State Theory of the Structure of Water journal April 1965
Significant‐Structure Theory Applied to Water and Heavy Water journal February 1966
Structure of Water and Hydrophobic Bonding in Proteins. I. A Model for the Thermodynamic Properties of Liquid Water journal June 1962
Model for Melting‐Curve Maxima at High Pressure journal April 1967
Volume of supercooled water under pressure and the liquid-liquid critical point journal October 2010
Widom line and the liquid–liquid critical point for the TIP4P/2005 water model journal December 2010
Note: Equation of state and compressibility of supercooled water: Simulations and experiment journal May 2011
Reanalysis of the density of liquid water in the range 0–150 °C and 0–1 kbar journal January 1975
Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C journal August 1976
Sound velocity of supercooled water down to −33 °C using acoustic levitation journal June 1980
Densities and partial molar volumes of supercooled aqueous solutions journal August 1983
Densities of supercooled H 2 O and D 2 O in 25 μ glass capillaries journal May 1986
The density of supercooled water. II. Bulk samples cooled to the homogeneous nucleation limit journal October 1987
Acoustic velocities and densities of polycrystalline ice Ih, II, III, V, and VI by Brillouin spectroscopy journal February 1990
Velocity dispersion and viscous relaxation in supercooled water journal September 1996
Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line journal June 2016
Experimental study of the polyamorphism of water. II. The isobaric transitions between HDA and VHDA at intermediate and high pressures journal March 2018
Perspective: Crossing the Widom line in no man’s land: Experiments, simulations, and the location of the liquid-liquid critical point in supercooled water journal October 2018
A Fundamental Equation for Water Covering the Range from the Melting Line to 1273 K at Pressures up to 25 000 MPa journal October 1989
The anomalous behavior of the density of water in the range 30 K < T < 373 K journal November 2007
Possible relation of water structural relaxation to water anomalies journal March 2013
Water's second glass transition journal October 2013
Growth rate of crystalline ice and the diffusivity of supercooled water from 126 to 262 K journal December 2016
Does there exist an anomalous sound dispersion in supercooled water? journal May 2011
The crystal structure of ice at low temperatures
  • Burton, E. F.; Oliver, W. F.
  • Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 153, Issue 878, p. 166-172 https://doi.org/10.1098/rspa.1935.0229
journal December 1935
Diffusion and Nuclear Spin Relaxation in Water journal September 1958
Singularity-free interpretation of the thermodynamics of supercooled water journal June 1996
Shrinking of Rapidly Evaporating Water Microdroplets Reveals their Extreme Supercooling journal January 2018
Structures of High-Density and Low-Density Water journal March 2000
Colloquium : Water’s controversial glass transitions journal February 2016
Structure of Ice VI journal October 1965
Maxima in the thermodynamic response and correlation functions of deeply supercooled water journal December 2017
Comment on “Maxima in the thermodynamic response and correlation functions of deeply supercooled water” journal May 2018
Response to Comment on “Maxima in the thermodynamic response and correlation functions of deeply supercooled water” journal May 2018
Water, in the Liquid and Five Solid Forms, under Pressure journal January 1912
Shrinking of Rapidly Evaporating Water Microdroplets Reveals their Extreme Supercooling text January 2017
Comment on “Maxima in the thermodynamic response and correlation functions of deeply supercooled water” text January 2018

Cited By (4)

The Proton Density of States in Confined Water (H2O) journal October 2019
Specific Heat and Transport Functions of Water journal January 2020
Some Aspects of the Liquid Water Thermodynamic Behavior: From The Stable to the Deep Supercooled Regime journal October 2020
Supercooled water: A polymorphic liquid with a cornucopia of behaviors journal December 2019

Figures / Tables (7)

FIG. 1(p. 4)figure FIG. 1
FIG. 2(p. 5)figure FIG. 2
FIG. 3(p. 7)figure FIG. 3
FIG. 4(p. 7)figure FIG. 4
FIG. 5(p. 8)figure FIG. 5
FIG. 6(p. 9)figure FIG. 6
FIG. 7(p. 9)figure FIG. 7

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
Amorphous materials
Chemistry
Low-density liquid
Phase transitions
Physics
Thermodynamic properties