ADVANCED TECHNIQUES IN MOLECULAR DYNAMICS, APPLICATION TO A SOLID MATTER

It is important to make a simulation prior to an experiment to test experiment conditions, and to reduce expenditures, and also for the cases where an experiment implanting is impossible. There exist many simulation techniques which achieve satisfactorily good results with that of experiments. However, physics behind the methodology of simulations contains some artefacts. Aim of this review is to clarify those effects, and to explain so far known solutions particularly for Molecular Dynamics (MD). The artefacts have two main sources: Firstly, from the nature of simulation, where the number of particles in the sample is much fewer than the real experiments [1,2]. To solve that problem some models are being used, however they bring some artefacts together. In this work, simple solutions to avoid these will be shown [3]. Second source is due to inherent properties of MD simulations, one of which is the lack of ergodicity [1,2]. An ergodicity model solution to implant in an MD code was introduced by Hundur [3], the results were in good agreement with the available experiments [4,5].