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Area of Science:

  • Physical Chemistry
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Understanding diffusion in multicomponent mixtures is crucial for chemical processes.
  • Molecular dynamics simulations offer a powerful tool for studying complex fluid behavior.
  • Previous studies have not fully explored diffusion in the specific water + methanol + ethanol + 2-propanol system.

Purpose of the Study:

  • To calculate the Fick diffusion coefficient matrix for a quaternary mixture and its subsystems.
  • To validate simulation methods against experimental data.
  • To investigate the impact of simulation parameters on diffusion coefficient calculations.

Main Methods:

  • Molecular dynamics (MD) simulations were employed.
  • Green-Kubo formalism and Kirkwood-Buff integration were used for analysis.
  • Simulations were validated against experimental data for vapor-liquid equilibrium, viscosity, and diffusion coefficients.

Main Results:

  • The predictive accuracy of force fields was confirmed.
  • Finite size effects on diffusion coefficients were analyzed.
  • Variations in diffusion matrix elements due to reference frame and component order were quantified (max 19%).

Conclusions:

  • Simulation methods provide reliable diffusion data for these mixtures.
  • Careful consideration of simulation parameters is necessary for accurate results.
  • Interpreting diffusive coupling effects from the Fick diffusion matrix can be challenging due to reference frame dependencies.