Personal information

Websites & social links

https://reaktoro.org

Other IDs

Scopus Author ID: 55945707700

Countries

Switzerland

Activities

Collapse all

Employment (4)

ETH Zurich: Zurich, CH

2023-01-01 to present | Senior Scientific Software Engineer (Department of Earth Sciences)
Employment
Source: Self-asserted source
Allan Moreira Mulin Leal

ETH Zurich: Zurich, ZH, CH

2017-01-01 to present | Senior Research Associate (Department of Earth Sciences)
Employment
Source: Self-asserted source
Allan Moreira Mulin Leal

ETH Zurich: Zurich, ZH, CH

2015-09-01 to 2016-12-31 | Postdoc (Department of Earth Sciences)
Employment
Source: Self-asserted source
Allan Moreira Mulin Leal

Paul Scherrer Institute: Villigen, Aarau, CH

2014-09-01 to 2015-08-31 | Postdoc (Laboratory for Waste Management)
Employment
Source: Self-asserted source
Allan Moreira Mulin Leal

Education and qualifications (3)

Imperial College London: London, London, GB

2011-03-01 to 2014-08-01 | PhD Earth Science and Petroleum Engineering (Earth Science and Engineering)
Education
Source: Self-asserted source
Allan Moreira Mulin Leal

University of Wyoming: Laramie, WY, US

2009-06-01 to 2010-12-31 | MSc Mathematics (Department of Mathematics)
Education
Source: Self-asserted source
Allan Moreira Mulin Leal

Rio de Janeiro State University: Nova Friburgo, RJ, BR

2005-03-01 to 2009-03-01 | BSc Mechanical Engineering (Department of Mechanical Engineering)
Education
Source: Self-asserted source
Allan Moreira Mulin Leal

Funding (1)

Innovative Computational Methods for Ultra-Fast Simulations of Coupled Physical and Chemical Processes Using Machine Learning and GPU Parallel Computing

2019-01 to 2022-12 | Grant
Swiss National Science Foundation (Bern, CH)
GRANT_NUMBER:

PZ00P2_179967
Source: Self-asserted source
Allan Moreira Mulin Leal

Works (20)

Using Reaktoro for mineral and gas solubility calculations with the Extended UNIQUAC model

Applied Geochemistry
2025-02 | Journal article
DOI: 10.1016/j.apgeochem.2024.106274
Contributors: Allan M. M. Leal; Tim Tambach; Diego Volpatto; Xiaodong Liang; Philip Loldrup Fosbøl; Kaj Thomsen
Source: check_circle
Crossref

Using Reaktoro for mineral and gas solubility calculations with the Extended UNIQUAC model

2024-03-13 | Preprint
DOI: 10.26434/chemrxiv-2024-b2hhb
Contributors: Allan M. M. Leal; Tim Tambach; Diego Volpatto; Xiaodong Liang; Philip Loldrup Fosbøl; Kaj Thomsen
Source: check_circle
Crossref

Stoichiometric and non-stoichiometric methods for modeling gasification and other reaction equilibria: A review of their foundations and their interconvertibility

Renewable and Sustainable Energy Reviews
2024-01 | Journal article
DOI: 10.1016/j.rser.2023.113935
Contributors: William R. Smith; Hamdah Tahir; Allan M.M. Leal
Source: check_circle
Crossref

Towards a Model-Based Interpretation of Measurements of Mineralogical and Chemical Compositions

Mathematical Geosciences
2024-01-09 | Journal article
DOI: 10.1007/s11004-023-10121-6
Part of ISSN: 1874-8961
Part of ISSN: 1874-8953
Contributors: Juerg Hauser; George D. Miron; Svetlana Kyas; Allan M. M. Leal; James Gunning
Source: Self-asserted source
Allan Moreira Mulin Leal

ThermoFun: A C++/Python library for computing standard thermodynamic properties of substances and reactions across wide ranges of temperatures and pressures

Journal of Open Source Software
2023-03-01 | Journal article
DOI: 10.21105/joss.04624
Part of ISSN: 2475-9066
Contributors: George Dan Miron; Allan M. M. Leal; S. V. Dmytrieva; Dmitrii A. Kulik
Source: Self-asserted source
Allan Moreira Mulin Leal

Implementing an Equation of State without Derivatives: teqp

Industrial & Engineering Chemistry Research
2022-05-04 | Journal article
DOI: 10.1021/acs.iecr.2c00237
Contributors: Ian H. Bell; Ulrich K. Deiters; Allan M. M. Leal
Source: check_circle
Crossref

Accelerated reactive transport simulations in heterogeneous porous media using Reaktoro and Firedrake

Computational Geosciences
2022-04 | Journal article
DOI: 10.1007/s10596-021-10126-2
Part of ISSN: 1420-0597
Part of ISSN: 1573-1499
Source: Self-asserted source
Allan Moreira Mulin Leal

Inverse chemical equilibrium problems: General formulation and algorithm

Chemical Engineering Science
2022-04 | Journal article
DOI: 10.1016/j.ces.2021.117162
Part of ISSN: 0009-2509
Source: Self-asserted source
Allan Moreira Mulin Leal

Accelerating Reactive Transport Modeling: On-Demand Machine Learning Algorithm for Chemical Equilibrium Calculations

Transport in Porous Media
2020-06-23 | Journal article
DOI: 10.1007/s11242-020-01412-1
Contributors: Allan M. M. Leal; Svetlana Kyas; Dmitrii A. Kulik; Martin O. Saar
Source: check_circle
Crossref

Correction to: Accelerating Reactive Transport Modeling: On-Demand Machine Learning Algorithm for Chemical Equilibrium Calculations

Transport in Porous Media
2020-06-05 | Journal article
DOI: 10.1007/s11242-020-01421-0
Contributors: Allan M. M. Leal; Svetlana Kyas; Dmitrii A. Kulik; Martin O. Saar
Source: check_circle
Crossref

Thermodynamic Properties of Aqueous Species Calculated Using the HKF Model: How Do Different Thermodynamic and Electrostatic Models for Solvent Water Affect Calculated Aqueous Properties?

Geofluids
2019-02-07 | Journal article
DOI: 10.1155/2019/5750390
Part of ISSN: 1468-8115
Part of ISSN: 1468-8123
Source: Self-asserted source
Allan Moreira Mulin Leal

Calculating thermophysical fluid properties during geothermal energy production with NESS and Reaktoro

Geothermics
2017-11 | Journal article
DOI: 10.1016/j.geothermics.2017.06.008
Part of ISSN: 0375-6505
Source: Self-asserted source
Allan Moreira Mulin Leal

An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling

Pure and Applied Chemistry
2017-05-01 | Journal article
DOI: 10.1515/pac-2016-1107
Contributors: Allan M. M. Leal; Dmitrii A. Kulik; William R. Smith; Martin O. Saar
Source: check_circle
Crossref

Enabling Gibbs energy minimization algorithms to use equilibrium constants of reactions in multiphase equilibrium calculations

Chemical Geology
2016 | Journal article
DOI: 10.1016/j.chemgeo.2016.05.029
EID:

2-s2.0-84976315963
Contributors: Leal, A.M.M.; Kulik, D.A.; Saar, M.O.
Source: Self-asserted source
Allan Moreira Mulin Leal via Scopus - Elsevier

Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations

Advances in Water Resources
2016-10 | Journal article
DOI: 10.1016/j.advwatres.2016.08.008
Contributors: Allan M.M. Leal; Dmitrii A. Kulik; Georg Kosakowski; Martin O. Saar
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations

Advances in Water Resources
2016-02 | Journal article
DOI: 10.1016/j.advwatres.2015.11.021
Contributors: Allan M.M. Leal; Dmitrii A. Kulik; Georg Kosakowski
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

A chemical kinetics algorithm for geochemical modelling

Applied Geochemistry
2015 | Journal article
DOI: 10.1016/j.apgeochem.2014.09.020
EID:

2-s2.0-84924142125
Contributors: Leal, A.M.M.; Blunt, M.J.; LaForce, T.C.
Source: Self-asserted source
Allan Moreira Mulin Leal via Scopus - Elsevier

Efficient chemical equilibrium calculations for geochemical speciation and reactive transport modelling

Geochimica et Cosmochimica Acta
2014 | Journal article
DOI: 10.1016/j.gca.2014.01.038
EID:

2-s2.0-84897666682
Contributors: Leal, A.M.M.; Blunt, M.J.; LaForce, T.C.
Source: Self-asserted source
Allan Moreira Mulin Leal via Scopus - Elsevier

A robust and efficient numerical method for multiphase equilibrium calculations: Application to CO2-brine-rock systems at high temperatures, pressures and salinities

Advances in Water Resources
2013 | Journal article
DOI: 10.1016/j.advwatres.2013.02.006
EID:

2-s2.0-84888844778
Contributors: Leal, A.M.M.; Blunt, M.J.; LaForce, T.C.
Source: Self-asserted source
Allan Moreira Mulin Leal via Scopus - Elsevier

A numerical method for chemical equilibrium calculations in multiphase systems

ECMOR 2012 - 13th European Conference on the Mathematics of Oil Recovery
2012 | Conference paper
EID:

2-s2.0-84896978740
Contributors: Leal, A.M.M.; Blunt, M.J.; LaForce, T.C.
Source: Self-asserted source
Allan Moreira Mulin Leal via Scopus - Elsevier

Peer review (3 reviews for 3 publications/grants)

Review activity for Computational geosciences. (1)
Review activity for Transport in porous media. (1)
Review activity for Water resources research. (1)
How many people are using ORCID?