Using Reaktoro for mineral and gas solubility calculations with the Extended UNIQUAC modelA. Leal, T. Tambach, D. Volpatto, X. Liang, P. Fosbøl, K. Thomsen2025 Peer-ReviewedApplied Geochemistry 180 URLDOI: 10.1016/j.apgeochem.2024.106274[Cite]View Abstract
GeoProp: A thermophysical property modelling framework for single and two-phase geothermal geofluidsT. Merbecks, A. Leal, P. Bombarda, P. Silva, D. Alfani, M. Saar2025 Peer-ReviewedGeothermics 125 URLDOI: 10.1016/j.geothermics.2024.103146[Cite]View Abstract
Stoichiometric and non-stoichiometric methods for modeling gasification and other reaction equilibria: A review of their foundations and their interconvertibilityW. Smith, H. Tahir, A. Leal2024 Peer-ReviewedRenewable and Sustainable Energy Reviews 189 URLDOI: 10.1016/j.rser.2023.113935[Cite]View Abstract
ThermoFun: A C++/Python library for computing standard thermodynamic properties of substances and reactions across wide ranges of temperatures and pressuresG. Miron, A. Leal, S. Dmytrieva, D. Kulik2023 Peer-ReviewedJournal of Open Source Software 8 URLDOI: 10.21105/joss.04624[Cite]View Abstract
Accelerated reactive transport simulations in heterogeneous porous media using Reaktoro and FiredrakeS. Kyas, D. Volpatto, M. Saar, A. Leal2022 Peer-ReviewedComputational Geosciences 26, 295-327 URLDOI: 10.1007/s10596-021-10126-2[Cite]View Abstract
Inverse chemical equilibrium problems: General formulation and algorithmA. Leal, W. Smith2022 Peer-ReviewedChemical Engineering Science 252 URLDOI: 10.1016/j.ces.2021.117162[Cite]View Abstract
Implementing an Equation of State without Derivatives: teqpI. Bell, U. Deiters, A. Leal2022 Peer-ReviewedIndustrial & Engineering Chemistry Research 61, 6010-6027 URLDOI: 10.1021/acs.iecr.2c00237[Cite]View Abstract
Towards a Model Based Interpretation of Measurements of Mineral and Chemical CompositionsHauser, J., Dan Miron, G., Kyas, S., Leal, A. M. M., Gunning, J.2022 Peer-ReviewedMathematical Geosciences[Cite]View Abstract
Accelerating Reactive Transport Modeling: On-Demand Machine Learning Algorithm for Chemical Equilibrium CalculationsA. Leal, S. Kyas, D. Kulik, M. Saar2020 Peer-ReviewedTransport in Porous Media 133, 161-204 URLDOI: 10.1007/s11242-020-01412-1[Cite]View Abstract
Thermodynamic Properties of Aqueous Species Calculated Using the HKF Model: How Do Different Thermodynamic and Electrostatic Models for Solvent Water Affect Calculated Aqueous Properties?G. Miron, A. Leal, A. Yapparova2019 Peer-ReviewedGeofluids 2019, 1-24 URLDOI: 10.1155/2019/5750390[Cite]View Abstract
Calculating thermophysical fluid properties during geothermal energy production with NESS and ReaktoroS. Walsh, N. Garapati, A. Leal, M. Saar2017 Peer-ReviewedGeothermics 70, 146-154 URLDOI: 10.1016/j.geothermics.2017.06.008[Cite]View Abstract
An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modelingA. Leal, D. Kulik, W. Smith, M. Saar2017 Peer-ReviewedPure and Applied Chemistry 89, 597-643 URLDOI: 10.1515/pac-2016-1107[Cite]View Abstract
Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculationsA. Leal, D. Kulik, G. Kosakowski2016 Peer-ReviewedAdvances in Water Resources 88, 231-240 URLDOI: 10.1016/j.advwatres.2015.11.021[Cite]View Abstract
Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculationsA. Leal, D. Kulik, G. Kosakowski, M. Saar2016 Peer-ReviewedAdvances in Water Resources 96, 405-422 URLDOI: 10.1016/j.advwatres.2016.08.008[Cite]View Abstract
Enabling Gibbs energy minimization algorithms to use equilibrium constants of reactions in multiphase equilibrium calculationsA. Leal, D. Kulik, M. Saar2016 Peer-ReviewedChemical Geology 437, 170-181 URLDOI: 10.1016/j.chemgeo.2016.05.029[Cite]View Abstract
Implications of hydrothermal flow-through experiments on deep geothermal energy utilizationKong, X.-Z., Leal, A.M.M., Saar, M.O.2016European Geothermal Congress 2016[Cite]View Abstract
