Separation of metal ion complex, [(C 12 H 8 N 2 ) 3 Fe 2+ ], with surfactant sodium dodecylphrate (DLS) complex from aqueous phase was carried out by solvent sublation, which obeys first-order kinetics. On the base of the complete transport mechanisms, the Langmuir adsorption, and the ion complex equilibrium in the aqueous phase, a mathematical model for the [(C 12 H 8 N 2 ) 3 Fe 2+ ]–surfactant ion complex is obtained with the aid of the Mathematic 4.0 program, 4th Runge–Kutta method, and the Matlab programs. The effects of many parameters, such as K a , K l , K ow , d i , V o , V w , and Q a , on solvent sublation are investigated. Furthermore, the simulation showed that the model is substantiated for experiments on the solvent sublation of the complex.