Computer aided modeling and simulation of nanomaterials can describe the correlation between the material’s microstructure and its macroscopic properties quantitatively. In this paper, we propose an integrated modeling, simulation, and visualization approach for designing nanomaterials. Firstly, a fast parametric modeling method for important nanomaterials such as graphene, nanotubes, and MOFs is proposed; secondly, the material model could be edited adaptively without affecting the validity of the model on the physical level; thirdly a preliminary calculation for nanomaterials’ energy is implemented based (...) on the theory of surface fitting; finally, an integrated framework of nanomaterials modeling, simulation, and visualization is designed and implemented. Experimental results show that the proposed approach is feasible and effective. (shrink)