Soret coefficient for liquid argon-krypton mixtures via equilibrium and nonequilibrium molecular dynamics: a...

Area of Science:

• Thermodynamics
• Computational Physics
• Materials Science

Background:

• Understanding heat and mass transport in binary mixtures is crucial for various scientific and industrial applications.
• The Soret coefficient is a key parameter characterizing thermodiffusion in mixtures.

Purpose of the Study:

• To determine heat and mass transport coefficients, including the Soret coefficient, for an argon-krypton mixture using molecular dynamics.
• To compare simulation results with available experimental data.

Main Methods:

• Equilibrium Molecular Dynamics (EMD) and Nonequilibrium Molecular Dynamics (NEMD) simulations were employed.
• The enthalpy-diffusion-free expression for heat flux was used for comparison.
• Simulations covered two specific state points of the argon-krypton mixture.

Main Results:

• Both EMD and NEMD techniques demonstrated remarkable agreement with experimental values of the Soret coefficient.
• Dynamical and stationary NEMD techniques showed comparable performances.
• The simulation methods proved effective in characterizing transport phenomena.

Conclusions:

• Molecular dynamics simulations, particularly EMD and NEMD, are reliable tools for predicting transport coefficients in binary mixtures.
• The study confirms the validity of the chosen simulation approach and its agreement with experimental findings.
• Despite slow convergence, the employed techniques offer robust performance for transport property calculations.