Water properties

Flexible SPC water model

The flexible simple point charge water model1) (or Flexible SPC water model) is a re-parametrization of the three-site SPC water model. The SPC model is rigid, whilst the flexible SPC model is elastic with anharmonic O-H stretching. This is one of the most accurate three-center water models without taking into account the polarization. In molecular dynamics simulations it gives the correct density and dielectric permittivity of water.2)

Properties3) 3-site model4) Experiment
density, g/cm3 1.002 0.99716
temperature of maximum density (TMD), ºC -22 +4
heat of vaporization, kcal/mol -11.53 -10.5
dielectric permittivity 91 78
diffusion coefficient 2.4 2.3
1) K. Toukan and A. Rahman (1985). “Molecular-dynamics study of atomic motions in water”. Physical Review B v.31 pp.2643–2648. DOI:10.1103/PhysRevB.31.2643
2) M. Praprotnik, D. Janezic and J. Mavri (2004). “Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study”. Journal of Physical Chemistry A v.108 pp.11056–11062
3) at standard conditions
4) 5 ns simulation of 216 water molecules
water_properties.txt · Last modified: 2014/01/25 04:45 (external edit)
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