Structure and polarization properties of water: molecular dynamics with a nonadditive intermolecular potential

Search Swinburne Research Bank

Home

List of Titles

Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/226956

Download PDF (Published version) (Adobe Acrobat PDF, -1 bytes)

Title: Structure and polarization properties of water: molecular dynamics with a nonadditive intermolecular potential
Author(s): Shvab, I.; Sadus, Richard J.
Abstract: The temperature and density dependence of the structure and polarization properties of bulk water were systematically investigated using the ab initio MCYna potential, which includes nonadditive contributions to intermolecular interactions. Molecular dynamics simulations were conducted for isochores of 1, 0.8, and 0.6 g/cm3 and temperatures from 278 to 750 K. Special attention was paid to the structural change of water in the range from the normal boiling point to supercritical temperatures. At temperatures below the normal boiling temperature, water exhibits a tetrahedral structure along the 0.8 and 0.6 g/cm3 isochores. A significant collapse of the hydrogen bonding network was observed at temperatures of 450, 550, and 650 K. The MCYna potential was able to successfully reproduce the experimental dielectric constant. The dielectric constant and average dipole moments decrease with increasing temperature and decreasing density due to weakened polarization. A comparison is also made with SPC-based models.
Publication type: Journal article
Research centre: Swinburne University of Technology
Source: Physical Review E: Statistical, Nonlinear, and Soft Matter Physics, Vol. 85, no. 5 (May 2012), article no. 051509
Publication year: 2012
FOR Code(s): 01 Mathematical Sciences; 02 Physical Sciences; 09 Engineering
Keyword(s): Intermolecular interactions; Molecular dynamics; Polarization properties; Structural properties; Water
Publisher: American Physical Society
ISSN: 1539-3755
Publisher URL: http://dx.doi.org/10.1103/PhysRevE.85.051509
Full text
Peer reviewed