Computer-Aided Design of New Physical Solvents for Hydrogen Sulfide Absorption

Alexey Orlov (1) , Gilles Marcou (1) , Dragos Horvath (1) , Alvaro Echeverria Cabodevilla (2) , Alexandre Varnek (1, 3) , Frédérick de Meyer (4, 5)

1 Laboratoire de Chémoinformatique
2 TOTAL S.A.
3 Hokkaido University [Sapporo, Japan]
4 TotalFinaElf
5 CTP - Centre Thermodynamique des Procédés

Treatment of hydrogen sulfide (H2S) is important in many industrial processes including oil refineries, natural and biogas processing, and coal gasification. The most mature technology for the selective capture of H2S is based on its absorption by chemical or physical solvents. However, only several compounds are currently used as physical (co)solvents in industry, and the search for new ones is an important task. The experimental screening of physical (co)solvents requires much time and many resources, while solubility modeling might enable one to reduce the number of solvents for the experimental evaluation. In this study, a workflow for the in silico discovery of new physical solvents for H2S absorption was suggested and experimentally validated. A data set composed of 99 H2S physical solvents was collected and predictive quantitative structure–property relationships for H2S solubility were built using a random forest algorithm and two types of molecular descriptors: ISIDA fragments and quantum-chemical descriptors. Virtual screening of industrially produced chemicals and their structural analogues enabled identification of the ones with predicted high solubility values. They can be suggested as starting points for further exploration of the H2S physical solvents chemical space. The predicted solubility value for one of the compounds found in virtual screening, 1,3-dimethyl-2-imidazolidinone, was confirmed experimentally.

Domaines: Chemo-informatique; Génie chimique

Alexey Orlov, Gilles Marcou, Dragos Horvath, Alvaro Echeverria Cabodevilla, Alexandre Varnek, et al.. Computer-Aided Design of New Physical Solvents for Hydrogen Sulfide Absorption. Industrial and engineering chemistry research, 2021, 60 (23), pp.8588-8596. ⟨10.1021/acs.iecr.0c05923⟩. ⟨hal-03374967⟩