Abstract
We demonstrate the usefulness of molecular simulations for understanding the physical properties of geofluids in the Earth's crust and mantle. Classical molecular dynamics (MD) methods are powerful tools to investigate the equation of state, electric conductivity, dielectric constant, and interfacial tension of highly-concentrated salt solutions over the wide range of temperature and pressure conditions, which are difficult to be studied by experiments. These properties are necessary to interpret the observations by seismic tomography and MT (Magneto-Telluric) method in terms of the distribution of geofluids, since physical properties of the fluid/mineral interfaces affect the bulk properties of fluid-bearing rocks. The experimental data on the mineral surfaces have been limited almost to those in the ambient conditions; they should be investigated over the wide ranges of temperature and pressure by both experimental and theoretical approaches.
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