Mass action model of solution activity via speciation by solvation and ion pairing equilibria.

ABSTRACT: Solutes and their concentrations influence many natural and anthropogenic solution processes. Electrolyte and solution models are used to quantify and predict such behavior. Here we present a mechanistic solution model based on mass action equilibria. Solvation and ion pairing are used to model speciated solute and solvent concentrations such that they correlate to a solution's vapor pressure (solvent activity) according to Raoult's law from dilute conditions to saturation. This model introduces a hydration equilibrium constant (K_ha) that is used with either an ion dissociation constant (K_id) or a hydration modifier (m) with an experimentally determined ion dissociation constant, as adjustable parameters to fit vapor-liquid equilibrium data. The modeled solvation equi

SUBMITTER: Wilson AD 

PROVIDER: S-EPMC9814931 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature