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.
Keywords: All-atom molecular dynamics Simulations (AAMD), Biomedicine, Born Oppenheimer approximation, Boundary Conditions, Coarse-grained Simulations (CG), Density Functional theory (DFT), Material Flow Analysis (MFA), Probabilistic species sensitivity distribution (PSSD), Tight Binding Approximation (TB).
