Martini 3 Coarse-Grained Model for Type III Deep Eutectic Solvents: Thermodynamic, Structural, and Extraction Properties

Petteri Vainikka (1) , Sebastian Thallmair (2) , Paulo Cesar Telles Souza (3) , Siewert Marrink (1)

1 GBB - Groningen Biomolecular Sciences and Biotechnology Institute
2 FIAS - Frankfurt Institute for Advanced Studies
3 MMSB - Microbiologie moléculaire et biochimie structurale / Molecular Microbiology and Structural Biochemistry

Domaines: Chimie théorique et/ou physique; Matériaux; Modélisation et simulation

Petteri Vainikka, Sebastian Thallmair, Paulo Cesar Telles Souza, Siewert Marrink. Martini 3 Coarse-Grained Model for Type III Deep Eutectic Solvents: Thermodynamic, Structural, and Extraction Properties. ACS Sustainable Chemistry & Engineering, In press, 9 (51), pp.17338-17350. ⟨10.1021/acssuschemeng.1c06521⟩. ⟨hal-03864619⟩