Using Reaktoro for mineral and gas solubility calculations with the Extended UNIQUAC model
Year: 2024
Type: article
Abstract: The extended UNIQUAC model is a thermodynamic model able to estimate thermodynamic properties of aqueous electrolyte solutions under a wide range of temperature, pressure, and composition conditions. Thermodynamic properties include species activity coefficients, excess molar Gibbs energy, excess molar enthalpy, excess molar heat capacity. These properties are important for aqueous speciation calculations, mineral and gas solubility computations, chemical kinetic modeling of mineral dissolution and precipitation, and in reactive transport simulations considering chemically complex aqueous electrolyte solutions. In this paper we present a brief literature review on the extended UNIQUAC model, we report on its implementation in C++ in the Reaktoro framework for modeling chemically reactive systems, and we show its use from Python for computing mineral and gas solubilities in aqueous solutions at a wide range of temperature, pressure, and salinity conditions. We validated the calculations against experimental data and results obtained through the software ScaleCERE implementing the extended UNIQUAC model. Our conclusion is that the extended UNIQUAC model has been successfully implemented into the Reaktoro framework, thereby providing a suitable activity model for geochemical and reactive transport modeling. • Accurate estimation of mineral and gas solubilities using the extended UNIQUAC model in Reaktoro. • Validation against experimental data and ScaleCERE ensures reliability and accuracy. • Provides detailed formulation and necessary model parameters for the extended UNIQUAC model. • Demonstrates mineral solubility calculations in Reaktoro using straightforward Python scripts.
Source: Applied Geochemistry
Authors: Allan M. M. Leal, Tim Tambach, Diego Volpatto, Xiaodong Liang, Philip Loldrup Fosbøl, Kaj Thomsen
Institutions: ETH Zurich, Shell (Netherlands), Technical University of Denmark
Language: English
Subfield: Biomedical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,380
OpenAlex ID: W4405861049