The change of the structural and thermodynamic properties of water from ambient to supercritical conditions as seen by computer simulations

P. Jedlovszky, Renzo Vallauri, Johannes Richardi

Research output: Article

22 Citations (Scopus)

Abstract

Results of Monte Carlo simulations with various polarizable potential models and reverse Monte Carlo simulations of water are reported at different thermodynamic state points from ambient to supercritical conditions. It is shown that polarizable potential models can reproduce the change of the experimental partial pair correlation functions of water with the temperature and density considerably better than simple nonpolarizable models. Thus, for instance, only the polarizable models can reproduce the experimentally observed elongation of the hydrogen bonds with increasing temperature and decreasing density. On the other hand, the densities of the polarizable water models decrease unexpectedly fast with increasing temperature, which affects also the reproduction of other thermodynamic properties at states of high pressure and high temperature. In analysing the properties of the hydrogen bonded clusters it is found that the space-filling percolating network of the molecules breaks down around the critical point, although a large number of hydrogen bonds still remain in the system above the critical point.

Original languageEnglish
JournalJournal of Physics Condensed Matter
Volume12
Issue number8A
Publication statusPublished - 2000

Fingerprint

Structural properties
Thermodynamic properties
thermodynamic properties
computerized simulation
Water
Computer simulation
water
critical point
Hydrogen bonds
hydrogen bonds
Temperature
temperature
elongation
Elongation
Hydrogen
simulation
breakdown
Thermodynamics
thermodynamics
Molecules

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "Results of Monte Carlo simulations with various polarizable potential models and reverse Monte Carlo simulations of water are reported at different thermodynamic state points from ambient to supercritical conditions. It is shown that polarizable potential models can reproduce the change of the experimental partial pair correlation functions of water with the temperature and density considerably better than simple nonpolarizable models. Thus, for instance, only the polarizable models can reproduce the experimentally observed elongation of the hydrogen bonds with increasing temperature and decreasing density. On the other hand, the densities of the polarizable water models decrease unexpectedly fast with increasing temperature, which affects also the reproduction of other thermodynamic properties at states of high pressure and high temperature. In analysing the properties of the hydrogen bonded clusters it is found that the space-filling percolating network of the molecules breaks down around the critical point, although a large number of hydrogen bonds still remain in the system above the critical point.",
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T1 - The change of the structural and thermodynamic properties of water from ambient to supercritical conditions as seen by computer simulations

AU - Jedlovszky, P.

AU - Vallauri, Renzo

AU - Richardi, Johannes

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AB - Results of Monte Carlo simulations with various polarizable potential models and reverse Monte Carlo simulations of water are reported at different thermodynamic state points from ambient to supercritical conditions. It is shown that polarizable potential models can reproduce the change of the experimental partial pair correlation functions of water with the temperature and density considerably better than simple nonpolarizable models. Thus, for instance, only the polarizable models can reproduce the experimentally observed elongation of the hydrogen bonds with increasing temperature and decreasing density. On the other hand, the densities of the polarizable water models decrease unexpectedly fast with increasing temperature, which affects also the reproduction of other thermodynamic properties at states of high pressure and high temperature. In analysing the properties of the hydrogen bonded clusters it is found that the space-filling percolating network of the molecules breaks down around the critical point, although a large number of hydrogen bonds still remain in the system above the critical point.

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