Discrete atomic and smeared continuum modelling for static analysis

A computational technique was developed to model and simulate molecular or atomic behaviour of materials under static loads. Interatomic potential was used to maintain equilibrium among molecules or atoms under loads and constraints. In addition, a smeared continuum model was derived to represent a very large number of molecules or atoms collectively based on energy equivalency. The finite element method was applied to the smeared continuum model. Then, the molecular or atomic model was coupled with the finite element analysis model so that more flexible loads and constraints could be applied to the molecular or atomic model. In addition, such a coupling would be useful for transition from nanoscale to continuum scale. Some example problems were presented to illustrate the developed techniques. An example included a multi‐scale technique for woven fabric composites made of carbon nanotubes. The effective stiffnesses at different stages of the nano‐composites were computed.