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Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents?

A Chaumont1, E Engler1, R Schurhammer1

  • 1Université de Strasbourg, CNRS, CMC UMR 7140, Laboratoire MSM, F-67000 Strasbourg, France.

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Summary
This summary is machine-generated.

Researchers refined force field parameters for deep eutectic solvents (DES), avoiding charge scaling. This improved simulations of ethaline and glyceline, matching experimental properties and diffusion coefficients.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Molecular dynamic simulations are crucial for understanding deep eutectic solvents (DES).
  • Accurate simulation of DES properties often requires charge scaling in fixed-charge atomistic force fields (FF).
  • Existing methods face challenges in precisely reproducing DES dynamical and structural characteristics.

Purpose of the Study:

  • To propose and validate an alternative to charge scaling for simulating choline chloride-based DES.
  • To investigate the impact of refined Lennard-Jones parameters on FF accuracy.
  • To accurately describe static, dynamic, and structural properties of ethaline and glyceline.

Main Methods:

  • Utilized molecular dynamic simulations.
  • Modified the General Amber Force Field (GAFF) v2.11 by refining Lennard-Jones parameters for oxygen and hydrogen atoms in the hydroxyl group.
  • Simulated two common DES: ethaline (choline chloride:ethylene glycol, 1:2) and glyceline (choline chloride:glycerol, 1:2).

Main Results:

  • The modified GAFF v2.11 accurately reproduced static, dynamical, and structural properties of ethaline and glyceline.
  • Computed physicochemical properties showed good agreement with experimental data.
  • Self-diffusion coefficients for DES components were within 33% of experimental values, comparable or superior to scaled-charge FFs.
  • Calculated radial distribution functions aligned with literature findings.

Conclusions:

  • Refining Lennard-Jones parameters in GAFF v2.11 offers an effective alternative to charge scaling for DES simulations.
  • This approach enables accurate prediction of DES properties, including dynamics and structure.
  • The developed FF provides a reliable tool for future research on choline chloride-based DES.