| Summary: | The removal of heavy metals from drinking water has attracted great interest in water purification technology. In this study, a biocompatible Polyaniline (PANI) polymer filled with TiO<sub>2</sub> and ZnO nanoparticles (NPs) is considered as an adsorbent of cadmium iodide from water. Theoretical investigation of the van der Waals (vdW) interactions deduced from the Hamaker constant calculated on the basis of Lifshitz theory was presented. It was found that the surface energy as well as the work of adhesion between water and PANI/NPs across air increases with an increasing volume fraction of the TiO<sub>2</sub> and ZnO nanoparticles. Consequently, an increase in the Laplace pressure around the cavities/porosities was found, which leads to the enhancement of the specific contact surface between water and PANI/NPs. On the other hand, for the interactions between CdI<sub>2</sub> particles and PANI/NPs surface across water, we show that the interactions are governed principally by the attractive London dispersion forces. The vdW energy and force increase proportionally with the augmentation of the volume fraction of nanoparticles and of the radius of the CdI<sub>2</sub> particle. Particularly, the PANI/TiO<sub>2</sub> has been proved to be a better candidate for adsorption of cadmium iodide from water than PANI/ZnO.
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