Modeling nanomaterial physical properties: theory and simulation

Abstract

A brief theory and simulation overview for the purpose of design is presented with examples applies to modeling the physical properties, behavior, and phenomena of nanomaterial. This review paper constructs perspectives that consider coupling traditional domains of simulation by novel pathways to produce accurate representations of nanomaterial properties, behavior and phenomena. It is all about size scaling and how different approaches are able to simulate, integrate or simply pass the baton to the next level of complexity. In macroscopic world, the atomic or molecular information alone may not be directly useful. Nor is the bulk information useful in the microscopic world without intimate knowledge of molecular makeup. Therefore, when designing Nanomaterials, knowledge of properties spanning the complete range of size is the prerequisite of a recommended self-consistent approach. In fact, regarding applications in both industry and academia, the simulation first approach often can lead to great savings in time. This review paper focuses mostly on optical and electronic properties but a section is added that provides a segue into mechanical properties for future consideration.

Keywords

• Nanomaterial
• multiphysics
• finite element
• molecular dynamic
• density functional theory