Supercritical water: relationships of certain measured properties to the extent of hydrogen bonding obtained from a semi-empirical model

Literature Information

Publication Date 2000-03-01
DOI 10.1039/A909181E
Impact Factor 3.676
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Abstract

A mixture model is applied to supercritical water, recognizing as species non-, singly-, and doubly- (or more) hydrogen bonded water molecules. The model is able to describe adequately the density within the tested range 660 to 880 K and 35 to 100 MPa. The model parameters, obtained from fitting the density, yield the extent of hydrogen bonding in terms of the fractions of the species present. These are then employed to describe the heat capacity at constant volume, the self-diffusion coefficient at the lower temperature of this range, the Kirkwood dipole orientation correlation coefficient, the NMR chemical shifts, and the IR integrated absorption of the OD or OH bands over the conditions where data exist.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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