Studying polymer diffusiophoresis with non-equilibrium molecular dynamics

S Ramirez-Hinestrosa and H Yoshida and L Bocquet and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 152, 164901 (2020).

DOI: 10.1063/5.0007235

We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute that has a concentration gradient and examine the variation of the induced diffusiophoretic velocity of the polymer chains as the interaction between the monomer and the solute is varied. We find that there is a non-monotonic relation between the diffusiophoretic mobility and the strength of the monomer-solute interaction. In addition, we find a weak dependence of the mobility on the length of the polymer chain, which shows clear difference from the diffusiophoresis of a solid particle. Interestingly, the hydrodynamic flow through the polymer is much less screened than for pressure driven flows.

Return to Publications page