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Researchers demonstrate that classical density functional theory (cDFT) can accurately predict solvation properties in supercritical CO₂ while requiring orders of magnitude less computational time than conventional molecular simulations. The method uses a molecular formalism that accounts for both positions and orientations of CO₂ molecules around a solute, and shows that even simplified approximations (homogeneous reference fluid) can match molecular dynamics benchmarks. This advance makes it feasible to efficiently predict how substances dissolve in supercritical CO₂ across different conditions.
Why it matters
Supercritical CO₂ is used as an environmentally friendly solvent in green chemistry and industrial processes. This computational method could significantly accelerate the design and optimization of such processes by enabling rapid, accurate predictions of solvation behavior without expensive simulations.
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⚠️ Preprint – Noch nicht peer-reviewed
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Abstract: Supercritical CO$_2$ is a highly efficient solvent for the development of more environmentally benign chemical processes. It is crucial to predict its solvation properties — the solvation free energy and the solvation structure — both accurately and at low computational cost. We show here that classical density functional theory (cDFT) can reproduce the solvation properties obtained from conventional molecular simulations, while requiring a computational effort that is several orders of magnitude lower. This excellent agreement is achieved using a molecular cDFT formalism based on a density that depends on both the positions and orientations of CO$_2$ molecules in the vicinity of the solute. We further examine several levels of approximation for the excess free-energy functional in cDFT and demonstrate that the homogeneous reference fluid approximation is sufficient to recover the molecular dynamics (MD) benchmark results. These findings open the way to extending molecular cDFT to other thermodynamic conditions.
Source: Accurate Solvation Properties in supercritical CO$_2$ with Molecular Density Functional Theory