Density and temperature effect on hydrogen-bonded clusters in water - MD simulation study

• Authors: Dorota Swiatla-Wojcik , Anna Pabis , Joanna Szala
• Languages of publication: EN

Abstracts

EN

Molecular dynamics NVE simulations have been performed for five thermodynamic states of water including ambient, sub-and supercritical conditions. Clustering of molecules via hydrogen bonding interaction has been studied with respect to the increasing temperature and decreasing density to examine the relationship between the extent of hydrogen bonding and macroscopic properties. Calculations confirmed decrease of the average number of H-bonds per molecule and of cluster-size with increasing temperature and decreasing density. In the sub-and supercritical region studied, linear correlations between several physical quantities (density, viscosity, static dielectric constant) and the total engagement of molecules in clusters of size k > 4, Pk>4, have been found. In that region there was a linear relationship between Pk>4 and the average number of H-bonds per water molecule. The structural heterogeneity resulting from hydrogen bonding interactions in low-density supercritical water has been also discussed. [...]

Keywords

EN

Hydrogen bonds; Supercritical water; Molecular clusters; MD simulation

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2008
• Volume: 6
• Issue: 4
• Pages: 555-561

Dates

published

1 - 12 - 2008

online

28 - 10 - 2008

Contributors

author

Dorota Swiatla-Wojcik

• Institute of Applied Radiation Chemistry, Technical University of Lodz, 90-924, Lodz, Poland

author

Anna Pabis

• Institute of Applied Radiation Chemistry, Technical University of Lodz, 90-924, Lodz, Poland

author

Joanna Szala

• Institute of Applied Radiation Chemistry, Technical University of Lodz, 90-924, Lodz, Poland

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Identifiers

DOI

10.2478/s11532-008-0059-7