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Allan M. M. Leal
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An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling
AMM Leal, DA Kulik, WR Smith, MO Saar
Pure and Applied Chemistry 89 (5), 597-643, 2017
792017
Efficient chemical equilibrium calculations for geochemical speciation and reactive transport modelling
AMM Leal, MJ Blunt, TC LaForce
Geochimica et Cosmochimica Acta 131, 301-322, 2014
672014
Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations
AMM Leal, DA Kulik, G Kosakowski
Advances in Water Resources 88, 231-240, 2016
432016
A robust and efficient numerical method for multiphase equilibrium calculations: Application to CO2–brine–rock systems at high temperatures, pressures and salinities
AMM Leal, MJ Blunt, TC LaForce
Advances in water resources 62, 409-430, 2013
412013
A chemical kinetics algorithm for geochemical modelling
AMM Leal, MJ Blunt, TC LaForce
Applied Geochemistry 55, 46-61, 2015
392015
Accelerating reactive transport modeling: on-demand machine learning algorithm for chemical equilibrium calculations
AMM Leal, S Kyas, DA Kulik, MO Saar
Transport in Porous Media 133 (2), 161-204, 2020
312020
autodiff, a modern, fast and expressive C++ library for automatic differentiation
AMM Leal
https://autodiff.github.io, 2018
282018
Thermodynamic Properties of Aqueous Species Calculated Using the HKF Model: How Do Different Thermodynamic and Electrostatic Models for Solvent Water Affect Calculated Aqueous …
GD Miron, AMM Leal, A Yapparova
Geofluids 2019, 2019
252019
Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations
AMM Leal, DA Kulik, G Kosakowski, MO Saar
Advances in water resources 96, 405-422, 2016
232016
Enabling Gibbs energy minimization algorithms to use equilibrium constants of reactions in multiphase equilibrium calculations
AMM Leal, DA Kulik, MO Saar
Chemical Geology 437, 170-181, 2016
222016
Implementing an Equation of State without Derivatives: teqp
IH Bell, UK Deiters, AMM Leal
Industrial & Engineering Chemistry Research 61 (17), 6010-6027, 2022
192022
Calculating thermophysical fluid properties during geothermal energy production with NESS and Reaktoro
SDC Walsh, N Garapati, AMM Leal, MO Saar
Geothermics 70, 146-154, 2017
192017
Ultra-fast reactive transport simulations when chemical reactions meet machine learning: chemical equilibrium
AMM Leal, DA Kulik, MO Saar
arXiv preprint arXiv:1708.04825, 2017
162017
Reaktoro: An open-source unified framework for modeling chemically reactive systems
AMM Leal
152015
Reaktoro: A unified framework for modeling chemically reactive systems
AM Leal
URL: www. reaktoro. org, 2015
132015
autodiff, a modern, fast and expressive C++ library for automatic differentiation (2018)
AMM Leal
URL: https://autodiff. github. io, 2020
102020
Accelerated reactive transport simulations in heterogeneous porous media using Reaktoro and Firedrake
S Kyas, D Volpatto, MO Saar, AMM Leal
Computational Geosciences 26 (2), 295-327, 2022
92022
Reaktoro: A unified framework for modeling chemically reactive systems, 2015
AMM Leal
URL www. reaktoro. org, 0
6
Inverse chemical equilibrium problems: General formulation and algorithm
AMM Leal, WR Smith
Chemical Engineering Science 252, 117162, 2022
32022
Computational methods for geochemical modelling: applications to carbon dioxide sequestration
AMM Leal
Imperial College London, 2014
32014
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Artículos 1–20