The review of the modeling methods and numerical analysis software for nanotechnology in material science

Abstract

Due to the high demand for building materials with universal set of roperties which extend their application area the research efforts are focusing on nanotechnology in material science. The rational combination of theoretical studies, mathematical modeling and simulation can favour reduced resource and time consumption when nanomodified materials are being developed. The development of composite material is based on the principles of system analysis which provides for the necessity of criteria determination and further classification of modeling methods. In this work the criteria of spatial scale, dominant type of interaction and heterogeneity are used for such classification. The presented classification became a framework for analysis of methods and software which can be applied to the development of building materials. For each of selected spatial levels - from atomistic one to macrostructural level of constructional coarsegrained composite – existing theories, modeling algorithms and tools have been considered. At the level of macrostructure which is formed under influence of gravity and exterior forces one can apply probabilistic and geometrical methods to study obtained structure. The existing models are suitable for packing density analysis and solution of percolation problems at the macroscopic level, but there are still no software tools which could be applied in nanotechnology to carry out systematic investigations. At the microstructure level it’s possible to use particle method along with probabilistic and statistical methods to explore structure formation but available software tools are partially suitable for numerical analysis of microstructure models. Therefore, modeling of the microstructure is rather complicated; the model has to include potential of pairwise interaction. After the model has been constructed and parameters of pairwise potential have been determined, many software packages for solution of ordinary differential equations can be used. In the cases when pairwise forces depend not only on distance between surfaces of particles, the development of special-purpose algorithms and software is required. The investigation at lower spatial level can be done with help of quantum chemistry packages. In the middle between microstructural and atomistic levels there was a gap corresponding to the scale 1...100 nm. At this level properties of material are considerably affected by size; this fact is proposed to be considered when defining nanostructure of constructional composite. Today there are a lot of achievements in development of modeling methods and software; however, there are still several problems to be solved. The system approach to the analysis of problem, followed by selection of proper modeling methods, algorithms and software tools, is the key for design of new efficient building materials.