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Molecular dynamics simulations reveal how quaternary ammonium ionic liquids and salts (QAILS) solubilize gallic acid (GA). Dispersive forces are key, with electrostatics becoming important for deprotonated GA, aiding micelle formation and solvation.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Solubilizing agents like surfactants and hydrotropes are crucial for extracting poorly soluble compounds from biological samples.
  • The precise mechanisms governing the solubilization efficacy of these agents, particularly ionic liquids (ILs), remain incompletely understood.
  • Molecular dynamics (MD) simulations offer a powerful tool to investigate solute-solubilizer interactions at a microscopic level.

Purpose of the Study:

  • To develop a coarse-grained (CG) model for gallic acid (GA) within the MARTINI framework.
  • To investigate the solvation mechanisms of GA in aqueous solutions of three quaternary ammonium ionic liquids and salts (QAILS) with varying surfactant and hydrotrope characteristics.
  • To elucidate the roles of dispersive and electrostatic interactions in the solubilization of GA by QAILS.

Main Methods:

  • Development of a new coarse-grained (CG) model for gallic acid (GA) using the MARTINI force field.
  • Acquisition of existing CG models for three QAILS: [N1,1,1,14]Cl (surfactant), [N4,4,4,4]Cl (hydrotrope), and [N4,4,4,14]Cl (hybrid).
  • Conducting molecular dynamics simulations to study GA solvation at different pH levels and QAILS concentrations.

Main Results:

  • Dispersive interactions were identified as the primary driving force for gallic acid (GA) solubilization by QAILS.
  • Electrostatic interactions significantly influence the solvation mechanism as GA deprotonates, affecting its position within micelles.
  • The hydrotropic behavior of [N4,4,4,4]Cl aligns with models proposing solute-aggregate formation driven by dispersive forces.

Conclusions:

  • This study demonstrates the utility of a transferable CG modeling approach for predicting partition and solubilization behavior.
  • Molecular dynamics simulations provide valuable microscopic insights complementing experimental data for understanding solubilization processes.
  • The findings facilitate the rapid screening of potential molecular candidates for enhanced solubilization applications.