Molecular dynamics simulations of multicomponent diffusion. 2. Nonequilibrium method

Article Abstract:

The study describes a new equilibrium molecular dynamics algorithm for simulating multicompenent diffusion within the Stefan-Maxwell framework. The approach allows for the efficient computation of a full diffusion-coefficient matrix for solutions containing any number of species.

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Molecular dynamics simulations of multicomponent diffusion. 1. Equilibrium method

Article Abstract:

The study demonstrates a general method for simulating multicomponent diffusion in concentrated solutions using molecular dynamics (MD). The Green-Kubo approach, which is discussed, allows the computation of a full diffusion-coefficient matrix for any number of species.

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