Transport Properties of NaCl in Aqueous Solution and Hydrogen Solubility in Brine.

Abstract

Ion transport properties and hydrogen solubility in brine play pivotal roles in various engineering and scientific scopes including chemical, physical, geochemical, and geothermal domains. Molecular dynamics simulations were performed to obtain transport properties of NaCl in the binary H2O + NaCl system using different force fields. Brine density, ion diffusivity, molar conductivity, conductivity, and hydrogen solubilities were obtained as functions of temperature and salt concentration. We compared the performance of different force fields against the experimental correlation model and developed three mathematical models. The first was the modified brine density model based on the simulated brine density over a wide range of salinity levels, and the second and third analytical mathematical models were derived for the ion diffusivity and molar conductivity as a function of salinity and temperature. The results of this study illustrated that the modified brine density model not only produced the same results of the previous model for lower salinity levels but also applied well to predict the brine density for a higher salinity level. The derived mathematical models indicated that the ion diffusivity and molar conductivity decreased linearly with salinity, and the slope and y-intercept of the lines of diffusivity and molar conductivity versus temperature were third-order polynomials of temperature. The developed models provided the mechanism for the behavior of decreasing molar conductivity with increasing salinity and increasing conductivity with increasing salinity. The directions of the effect of salinity on the molar conductivity and conductivity were opposite. The molar conductivity increased with a decreasing salinity level. However, the conductivity increased with increasing salinity, as the contribution of the ion concentration or salinity level to conductivity dominated over that of the ion movement.