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Article Dans Une Revue (Article De Synthèse) Journal of Supercritical Fluids Année : 2023

Applications of machine learning in supercritical fluids research

Résumé

Machine learning has seen increasing implementation as a predictive tool in the chemical and physical sciences in recent years. It offers a route to accelerate the process of scientific discovery through a computational data-driven approach. Whilst machine learning is well established in other fields, such as pharmaceutical research, it is still in its infancy in supercritical fluids research, but will likely accelerate dramatically in coming years. In this review, we present a basic introduction to machine learning and discuss its current uses by supercritical fluids researchers. In particular, we focus on the most common machine learning applications; including: (1) The estimation of the thermodynamic properties of supercritical fluids. (2) The estimation of solubilities, miscibilities, and extraction yields. (3) Chemical reaction optimization. (4) Materials synthesis optimization. (5) Supercritical power systems. (6) Fluid dynamics simulations of supercritical fluids. (7) Molecular simulation of supercritical fluids and (8) Geosequestration of CO2 using supercritical fluids.
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Dates et versions

hal-04187846 , version 1 (01-09-2023)

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Lucien Roach, Gian-Marco Rignanese, Arnaud Erriguible, Cyril Aymonier. Applications of machine learning in supercritical fluids research. Journal of Supercritical Fluids, 2023, 202, pp.106051. ⟨10.1016/j.supflu.2023.106051⟩. ⟨hal-04187846⟩
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