The removal process of heavy metal ion in aqueous solution by the functionalized silica bead was simulated using the finite difference method. Equilibrium model and non-equilibrium model were proposed and the effects of dimensionless groups and various parameters were investigated. Freundlich isotherm was used in equilibrium model and 1st order adsorption rate expression was assumed in non-equilibrium model. The comparison results by the predictions of equilibrium and non-equilibrium models showed good agreement. The predictions of equilibrium model were compared with experimental results reported in literature and showed the marginal agreement.