In this study the principles of simulation for nanoscience are reviewed, in detail. For this purpose, the survey is started by introducing system. Systems consist of interacting, interrelated, or interdependent elements groups. For studying a system a model must be built, first. A model is a representation of an object, a system, or an idea in some form other than that of the entity itself. A model must be had a proper balance between accuracy and complexity. Simulation is a numerical technique for conducting experiments on a digital computer, which involves certain types of mathematical and logical models that describes the behavior of a business or economic system (or some component) over extended periods of real time. At the last part of this study, kinetic is chosen as a situation for modeling due to get an applicable view to use all necessary concepts of simulation.