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Electrokinetic flows of an aqueous NaCl solution in nanochannels withnegatively charged surfaces are studied using molecular dynamics (MD)simulations. The four transport coefficients that characterise the response toweak electric and pressure fields, namely the coefficients for the electricalcurrent in response to the electric field ($M^{jj}$) and the pressure field($M^{jm}$), and those for the mass flow in response to the same fields($M^{mj}$ and $M^{mm}$), are obtained in the linear regime using a Green--Kuboapproach. Nonequilibrium simulations with explicit external fields are alsocarried out, and the current and mass flows are directly obtained. The twomethods exhibit good agreement even for large external field strengths, andOnsager's reciprocal relation ($M^{jm} = M^{mj}$) is numerically confirmed inboth approaches. The influence of the surface charge density on the flow isalso considered. The values of the transport coefficients are found to besmaller for larger surface charge density, because the counter-ions stronglybound near the channel surface interfere with the charge and mass flows. Areversal of the streaming current and of the reciprocal electro-osmotic flow,with a change of sign of $M^{mj}$ due to the excess co-ions, takes places forvery high surface charge density.

Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels