Computer simulations of hydrothermal fluids and ion association

I. Svishchev1 and A. Plugatyr1

1Trent University, Canada

Keywords: supercritical water, ion association, hydroxide
property: association constant
material: lithium hydroxide solution

The interest in hydrothermal fluids has grown dramatically over recent years due to their growing application in power generation, utilization of hazardous waste, synthesis and other areas. Our goal is to develop molecular simulation tools for modeling ion association, pH and activity transport in high temperature power cycles, such as the Generation IV supercritical water-cooled nuclear reactor (GEN IV SCWR) concept. Accurate thermodynamic and dielectric equations of state for the simple point charge model for water are presented [1]. The parameterizations cover a broad range of high temperature states including critical region. Analytical thermodynamic and dielectric equations for the saturated liquid and vapor densities are given. Using Molecular Dynamics simulation technique, we determine the association constants and pH values for lithium hydroxide in sub- and supercritical water, for use in GEN IV SCWR concept engineering.

  1. Plugatyr A. Y., Svishchev I. M., Fluid Phase Equil. 277, 145 (2009)

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