— in the present paper the experimental study of Nanotechnology involves high cost for Lab set-up and the experimentation processes were also slow. Attempt has also been made to discuss the contributions towards the societal change in the present convergence of Nano-systems and information technologies. one cannot rely on experimental nanotechnology alone. As such, the Computer- simulations and modeling are one of the foundations of computational nanotechnology. The computer modeling and simulations were also referred as computational experimentations. The accuracy of such Computational nano-technology based experiment generally depends on the accuracy of the following things: Intermolecular interaction, Numerical models and Simulation schemes used. The essence of nanotechnology is therefore size and control because of the diversity of applications the plural term nanotechnology is preferred by some nevertheless they all share the common feature of control at the nanometer scale the latter focusing on the observation and study of phenomena at the nanometer scale. In this paper, a brief study of Computer-Simulation techniques as well as some Experimental result.