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Charge-Scaled Polarizable Force Field for Modeling Diffusion in Deep Eutectic Solvents.

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Accurate modeling of self-diffusivity in deep eutectic solvents (DESs) is achieved by scaling charges in the AMOEBA force field. This method successfully reproduces experimental data for various DES compositions.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Accurate modeling of self-diffusivity in deep eutectic solvents (DESs) is crucial for applications in electrochemistry and separations.
  • Complex hydrogen-bonding and charge distributions in DESs pose challenges for molecular simulations.

Purpose of the Study:

  • To investigate translational self-diffusion in choline chloride-based DESs using the polarizable AMOEBA force field.
  • To validate the force field against quantum mechanics and experimental data.
  • To establish a transferable modeling strategy for DESs.

Main Methods:

  • Utilized the polarizable AMOEBA force field for molecular simulations.
  • Employed targeted monopole scaling for atomic charges.
  • Validated simulation results against quantum mechanics calculations and experimental measurements.

Main Results:

  • The AMOEBA force field, with charge scaling, accurately reproduced experimental self-diffusivity in DESs.
  • Non-hydroxyl DESs required +10% scaling of choline chloride monopoles.
  • Hydroxyl-rich DESs needed -10% uniform scaling of ions and hydrogen bond donors.
  • The model successfully captured the influence of donor identity on diffusivity and reproduced structural properties.

Conclusions:

  • Charge scaling in the AMOEBA force field provides an accurate and transferable method for modeling DES self-diffusivity.
  • This approach overcomes limitations in simulating complex DES systems.
  • The findings offer benchmarks for developing future polarizable force fields for DES applications.