Nano-colloid electrophoretic transport: Fully explicit modelling via dissipative particle dynamics

Abstract

Abstract In present study, a novel fully explicit approach using dissipative particle dynamics (DPD) method is introduced for modelling electrophoretic transport of nano-colloids in an electrolyte solution. Slater type charge smearing function included in 3D Ewald summation method is employed to treat electrostatic interaction. Moreover, capability of different thermostats are challenged to control the system temperature and study the dynamic response of colloidal electrophoretic mobility under practical ranges of external electric field in nano scale application ( 0.072 E 0.361 v / n m ) covering non-linear response regime, and ionic salt concentration (0.049 S C 0.69 [M]) covering weak to strong Debye screening of the colloid. The effect of different colloidal repulsions are then studied on temperature, reduced mobility and zeta potential which is computed based on charge distribution within the spherical colloidal EDL. System temperature and electrophoretic mobility both show a direct and inverse relationship respectively with electric field and colloidal repulsion. Mobility declining with colloidal repulsion reaches a plateau which is a relatively constant value at each electrolyte salinity for A i i > 600 in DPD units regardless of electric field intensity. Nose–Hoover–Lowe–Andersen and Lowe-Andersen thermostats are found to function more effectively under high electric fields ( E > 0.145 [ v / n m ] ) while thermal equilibrium is maintained. Reasonable agreements are achieved by benchmarking the radial distribution function with available electrolyte structure modellings, as well as comparing reduced mobility against conventional Smoluchowski and Huckel theories, and numerical solution of Poisson-Boltzmann equation.