Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Room temperature ionic liquids (RTILs) are crucial in various applications.
• Accurate modeling of RTILs, especially aromatic ones, is computationally challenging.
• Existing models often struggle with complex charge distributions and correlations.

Purpose of the Study:

• Develop a novel classical density functional approach for coarse-grained aromatic RTILs.
• Incorporate charge-charge correlations to improve model accuracy.
• Validate the new theory against molecular dynamics simulations.

Main Methods:

• Developed a new classical density functional theory.
• Introduced a phenomenological treatment for charge-charge correlations.
• Applied the theory to a coarse-grained model of aromatic RTILs (imidazolium cations, BF4 anions).

Main Results:

• The new density functional theory accurately predicts fluid structures at charged surfaces.
• Model predictions align well with molecular dynamics simulations.
• Accuracy is maintained across varying surface charge densities and alkyl chain lengths.

Conclusions:

• The developed density functional approach offers a significant improvement for modeling aromatic RTILs.
• The inclusion of charge-charge correlations is key to accurate predictions.
• This method provides a reliable tool for studying charged surface interactions with RTILs.