Journal ArticleDOI
Hydrogen Bonding in Supercritical Water. 1. Experimental Results
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TLDR
The upper temperature limit for the existence of hydrogen bonding in supercritical water is discussed with respect to the recent statement by Postorino et al. as mentioned in this paper that hydrogen bonds can be observed experimentally up to 800 K using both spectroscopic and diffraction techniques, yet it may be predicted that hydrogen bonding persists to even higher temperatures.Abstract:
The upper temperature limit for the existence of hydrogen bonding in supercritical water is discussed with respect to the recent statement by Postorino et aL8 about hydrogen bonds disappearing at 673 K. This paper demonstrates, on the contrary, that hydrogen bonds in supercritical water can be observed experimentally at least up to 800 K using both spectroscopic and diffraction techniques, yet it may be predicted that hydrogen bonding persists to even higher temperatures. An attempt has been made to estimate quantitatively the temperature dependence of the degree of hydrogen bonding.read more
Citations
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Site–site pair correlation functions of water from 25 to 400 °C: Revised analysis of new and old diffraction data
TL;DR: In this article, a new method of obtaining the pair correlations is described, which is applied both to the earlier neutron data on non-ambient water and on recently reported data for a range of densities at 573 K.
Journal ArticleDOI
Water structure from scattering experiments and simulation.
Teresa Head-Gordon,Greg L. Hura +1 more
Journal ArticleDOI
Are there hydrogen bonds in supercritical water
TL;DR: In this paper, the proton NMR chemical shift has been measured for water from 25 to 600 °C and from 1 to 400 bar, conditions extending well beyond the critical point.
Journal ArticleDOI
Hydrolysis of esters in subcritical and supercritical water
Petra Krammer,Herbert Vogel +1 more
TL;DR: In this article, the kinetics of the hydrolysis of ethyl acetate as a model reaction was studied in the pressure and temperature range of 23-30MPa and 250-400°C, respectively.
Journal ArticleDOI
Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations
TL;DR: In this article, the properties of hydrogen bond networks in ambient, supercritical, and stretched model water at temperatures between 573 K and 873 K, and densities between 0.1 g/cm3 and 1 g/ cm3 have been investigated by molecular dynamics simulation.
References
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Book
Theory of simple liquids
TL;DR: In this article, the authors present a mathematical model for time-dependent correlation functions and response functions in liquid solvers, based on statistical mechanics and molecular distribution functions, and show that these functions are related to time correlation functions in Ionic and Ionic liquids.
BookDOI
Advances in physical geochemistry
Surendra K. Saxena,P. M Bell +1 more
TL;DR: The second volume of this series consists of three parts as discussed by the authors, focusing on the research on intracrystalline reactions, which began nearly two decades ago, is critically reviewed by Ghose and Ganguly in Chapter 1.