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Influence of Ethanol Parametrization on Diffusion Coefficients Using OPLS-AA Force Field.

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Reoptimizing the ethanol oxygen atom diameter in molecular dynamics simulations significantly improved diffusion coefficient predictions for protic solutes. The adjusted diameter enhances accuracy for ethanol self-diffusion and solute diffusion, crucial for chemical simulations.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Materials science

Background:

  • Molecular dynamics (MD) simulations are vital for understanding liquid properties.
  • The Optimized Potential for Liquid Simulations all-atom (OPLS-AA) force field is widely used.
  • Accurate prediction of diffusion coefficients in ethanol requires precise force field parameters.

Purpose of the Study:

  • To determine self-diffusion coefficients (D11) of ethanol and tracer diffusion coefficients (D12) of solutes in ethanol using MD simulations.
  • To reoptimize the diameter of the ethanol oxygen atom (σOH) in the OPLS-AA force field to improve simulation accuracy.
  • To assess the impact of the reoptimized σOH on the diffusivities of various solutes and ethanol itself.

Main Methods:

  • Performed MD simulations using the OPLS-AA force field under various temperature and pressure conditions.
  • Reoptimized the σOH parameter by comparing simulated diffusivities with experimental data for quercetin and gallic acid.
  • Validated the new σOH value by calculating diffusion coefficients for ibuprofen and butan-1-ol, and ethanol self-diffusion.

Main Results:

  • The original OPLS-AA σOH (0.312 nm) resulted in >25% deviation for protic solute diffusivities.
  • Reoptimizing σOH to 0.306 nm reduced average absolute relative deviations to 3.71% (quercetin) and 4.59% (gallic acid).
  • The adjusted σOH improved predictions for ibuprofen (1.55% AARD), butan-1-ol (4.81% AARD), and ethanol self-diffusion (3.51% AARD).

Conclusions:

  • The reoptimized σOH parameter significantly enhances the accuracy of MD simulations for protic solute diffusion in ethanol.
  • The original σOH remains suitable for non-polar solutes and for estimating equilibrium properties like enthalpy of vaporization and density.
  • This work provides a refined force field parameter for accurate molecular dynamics studies of ethanol-based systems.