Modelling and Simulations of Nanomaterials

 In view of the progression in the field of science to investigate the evolution of nanomaterial and their applications, the research seems to have been limited in providing a complete understanding of the fabrication conditions and characterizations primarily on the basis of experimental methods. The computational approaches are found to be more effective in predicting the growth conditions and the relative characterizations for the required structure. Moreover, the software counterpart for the design of structure is considered one of the most convenient approaches to estimate the process conditions in a well define way before proceeding with the complexities of the experimental trials. Another aspect of accepting the computation approach is to understand and explore the expected outcome from a structural analysis. In the present chapter, the key role of modelling and simulations in the advanced research and development at the structural level of the nanomaterial and the nanomaterial-based devices has been discussed in order to provide a guide to choose and explore a variety of software and theories for simulating or design.