Molecular Dynamics Simulation of Fatty Acid Extraction Using a Type V Deep Eutectic Solvent with Tunable...

Area of Science:

• Green Chemistry
• Computational Chemistry
• Materials Science

Background:

• Deep eutectic solvents (DESs) are explored as sustainable alternatives to traditional ionic solvents.
• Challenges in product recovery often limit the practical application and recyclability of DESs in extraction processes.
• A prior experimental study introduced a tunable hexanoic acid-imidazole (IMID) DES for efficient fatty acid extraction without compromising solvent recyclability.

Purpose of the Study:

• To computationally validate the experimental findings on fatty acid extraction using a hexanoic acid-IMID DES.
• To gain molecular-level insights into the phase separation and extraction mechanisms.
• To investigate the impact of ionic liquid (IL) formation on DES properties and extraction efficiency.

Main Methods:

• Utilized the coarse-grained Martini 3 force field for molecular dynamics (MD) simulations.
• Reproduced the experimental fatty acid extraction and recovery protocol.
• Simulated DES behavior and analyzed phase separation and extraction phenomena.

Main Results:

• The simulations accurately reproduced the experimental phase separation and extraction of fatty acids using the HexA-IMID DES.
• Molecular-level insights into the extraction process were obtained.
• The study explored the influence of varying degrees of ionic liquid formation on system and extraction properties.

Conclusions:

• Coarse-grained MD simulations can effectively model DES-based extraction processes, offering molecular insights.
• This approach facilitates the rational design of novel DES extraction protocols.
• The methodology establishes CG MD as a valuable tool for screening new DESs and understanding their properties, including those influenced by IL formation.