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In most of the cases, the experimental study of Nanotechnology involves high cost for Laboratory set-up and the experimentation processes were also slow. So, one cannot rely on experimental nanotechnology alone. As such, the Computer-Based molecular simulations and modeling are one of the foundations of computational nanotechnology. The computer based modeling and simulations were also referred as computational experimentations. In real experiments, the investigator doesn't have full control over the experiment. But, in Computational experimentation the investigator have full control over the experiment. 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. Once the accuracy of the Computational Scheme is guaranteed one can use that to investigate various nonlinear interactions whose results are completely unexpected and unforeseen. Apart from it, numerical modeling and computer based simulations also help to understand the theoretical part of the nano-science involved in the nano-system. They allow us to develop useful analytic and predictive models. In this paper, a brief study of Computer-Based- Simulation techniques as well as some Experimental result obtained using it were given.