Self-Diffusion of Water at Low Temperatures and High Pressure

Harris, Kenneth R.; Newitt, Paula

doi:10.1021/je9602935

Cited by 69 publications

(81 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is a dynamic quantity from which we can determine further information about T *. Figure 4(a) shows D S measured in bulk water as a function of the pressure (1 bar < P < 10 kbar) at several temperatures in the range 252 K–400 K. The D S ( T , P ) data in the interval 252 K < T < 290 K are measured using Nuclear Magnetic Resonance (NMR)28. The data for T > 300 K assume the validity of the Stokes-Einstein relation and are derived from viscosity data available in the literature29.…”

Section: Discussionmentioning

confidence: 99%

A singular thermodynamically consistent temperature at the origin of the anomalous behavior of liquid water

Mallamace

Corsaro²,

Stanley

2012

Sci Rep

View full text Add to dashboard Cite

The density maximum of water dominates the thermodynamics of the system under ambient conditions, is strongly P-dependent, and disappears at a crossover pressure Pcross ~ 1.8 kbar. We study this variable across a wide area of the T–P phase diagram. We consider old and new data of both the isothermal compressibility KT(T, P) and the coefficient of thermal expansion αP(T, P). We observe that KT(T) shows a minimum at T* ~ 315±5 K for all the studied pressures. We find the behavior of αP to also be surprising: all the αP(T) curves measured at different P cross at T*. The experimental data show a “singular and universal expansivity point” at T* ~ 315 K and αP(T*) ≃ 0.44 10−3 K−1. Unlike other water singularities, we find this temperature to be thermodynamically consistent in the relationship connecting the two response functions.

show abstract

Section: Discussionmentioning

confidence: 99%

A singular thermodynamically consistent temperature at the origin of the anomalous behavior of liquid water

Mallamace

Corsaro²,

Stanley

2012

Sci Rep

View full text Add to dashboard Cite

show abstract

“…The changes in these quantities in Table II were small so that they may not be meaningful considering the statistical uncertainty, but these anomalous tendencies have been shown by experiments at the room temperature 71,72 and indicated in simulations of several water models at/below the room temperature. 62,73,74 Note that η and the integrated auto-correlation function I η (t) obtained by the ZMM are close to the SPME results, compared with the group-cutoff RF and the potential shifting method.…”

Section: Effectmentioning

confidence: 95%

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

Wang

Nakamura

Fukuda

2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

THE JOURNAL OF CHEMICAL PHYSICS 144, 114503 (2016) A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm −1 for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small. C 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license

show abstract

“…[1][2][3] The observed behavior of these quantities has been rationalized on the basis of a hypothetical retracing of the liquid-gas spinodal line into the supercooled liquid region, 4,5 or alternatively by postulating the existence of a first-order liquid-liquid phase transition, ending at a second critical point. 6,7 This point is predicted to lie below the homogeneous nucleation curve, so that direct experimental verification of the proposed liquid polymorphs cannot be achieved.…”

Section: Introductionmentioning

confidence: 99%

Experimental determination of the site–site radial distribution functions of supercooled ultrapure bulk water

Botti

Bruni

Isopo

et al. 2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

Liquid structure and temperature invariance of sound velocity in supercooled Bi melt J. Chem. Phys. 140, 094502 (2014); 10.1063/1.4867098 Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations Communication: Crystallite nucleation in supercooled glycerol near the glass transition J. Chem. Phys. 136, 041102 (2012); 10.1063/1.3681292 Site-site pair correlation functions of water from 25 to 400°C: Revised analysis of new and old diffraction dataNeutron diffraction data on three isotopically substituted samples of liquid water in the supercooled regime are presented. Supercooling of ultrapure water has been achieved by means of a polytetrafluoroethylene coating on a standard vanadium sample container. Supercooling water to Tϭ267 K, with density ϭ100.2 atoms/nm 3 , at ambient pressure gives a shift of the first peak of the three partial structure factors toward lower wave numbers, while the second peak of the oxygenoxygen partial structure factor moves outwards compared to ambient water. The present data in Q space are compatible with previous x-ray experiments performed on supercooled water. Moreover the partial radial distribution functions obtained here for the first time for the bulk liquid at this thermodynamic state compare well with previous experiments performed at higher pressure.

show abstract

Self-Diffusion of Water at Low Temperatures and High Pressure

Abstract: Self-diffusion coefficients obtained by the NMR spin-echo method are reported for water at temperatures below 0 °C and at pressures up to 350 MPa in the liquid region bounded by the ice I and ice III phases. The data are compared with other measurements in this region.

Cited by 69 publications

References 21 publications

A singular thermodynamically consistent temperature at the origin of the anomalous behavior of liquid water

A singular thermodynamically consistent temperature at the origin of the anomalous behavior of liquid water

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

Experimental determination of the site–site radial distribution functions of supercooled ultrapure bulk water

Contact Info

Product

Resources

About