Composition effect on thermophobicity of ternary mixtures: An enhanced molecular dynamics method

Thermodiffusion or the Ludwig-Soret effect is known as the cross effect between the temperature gradient and induced separation of mixture species in multicomponent mixtures. The performance of the boundary driven non-equilibrium molecular dynamics enhanced heat exchange (eHEX) algorithm was validated by evaluating the sign and magnitude of the thermodiffusion process in methane/n-butane/n-dodecane (nC₁-nC₄-nC₁₂) ternary mixtures. The eHEX …