10:15 AM - 10:30 AM
[SCG64-06] Molecular dynamics simulations of dielectric constant of salt water at elevated temperatures and pressures
Keywords:Supercritical fluid, Ion pair, Hydration, Dipole moment, Salinity
Here, we calculated the static dielectric constant of NaCl solution at 573 K and 100-200 MPa using the classical molecular dynamics (MD) simulations. The dipole moment of water molecules, degree of dissociation of NaCl in water and hydration structure were calculated and the relationship with the dielectric constant was discussed. The static dielectric constant of salt water was obtained by the method proposed by Caillol et al. (1986) .
The degrees of dissociation of NaCl at 1.0 mol/kg, 573 K were 72% at 100 MPa and 76% at 200 MPa. The relationship with the dielectric constant is discussed in the talk.
 Driesner, Rev. Mineral. Geochem. 76 (2013) 5
 Caillol, Levesque, Weis, J. Chem. Phys. 85 (1986) 6645.