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Molecular dynamics (MD) simulations of the zeta potential are so poor that ithas become common to term their predictions 'apparent'. Here we demonstrate howzeta potentials that agree with measured values can be calculated by: (1)integrating the net average charge in surface-parallel layers from the midpointof the fluid layer (where the electrostatic potential is zero) to and then intotwo solid caps, (2) determining the position of slipping plane with separateCouette flow models, and (3) calculating the charge distribution andelectrostatic potential under static conditions. The solids we model are chargeneutral surfaces composed of atoms with zero charge or charge balancedmonovalent or divalent ions. The zeta potentials calculated are within a fewmillivolts of measured values, and the measured values fall within thesimulation error bars. Insights provided by the improved MD simulations intothe complex phenomena that affect surface charge and zeta potential arediscussed.

Molecular dynamics (MD) calculation of the zeta potential of neutral surfaces