Chemistry Reference
In-Depth Information
CNT's and CNT's nanocomposite properties. Because of the huge cost
and technological difficulties associated with experimental analysis at the
scale of nano, researchers are encouraged to employ computational meth-
ods for simulating the behavior of nanostructures like CNTs from different
mechanical points of view.
To promote the design and development of CNT-nanocomposite ma-
terials, structure and property relationships must be recognized that pre-
dict the bulk mechanical of these materials as a function of the molecular
and micro structure mechanical properties of nanostructured materials can
be calculated by a select set of computational methods. These modeling
methods extend across a wide range of length and time scales, as shown in
Fig. 9.1. For the smallest length and time scales, a complete understand-
ing of the behavior of materials requires theoretical and computational
tools that span the atomic-scale detail of first principles methods (density
functional theory, molecular dynamics, and Monte Carlo methods). For
the largest length and time scales, computational mechanics is used to pre-
dict the mechanical behavior of materials and engineering structures. And
the coarser grained description provided by continuum equations. How-
ever, the intermediate length and time scales do not have general modeling
methods that are as well developed as those on the smallest and largest
time and length scales. Therefore, recent efforts have focused on combin-
ing traditional methodologies and continuum descriptions within a unified
multi scale framework. Multi scale modeling techniques are employed,
which take advantage of computational chemistry and computational me-
chanics methods simultaneously for the prediction of the structure and
properties of materials.
As illustrated in Fig. 9.1, in each modeling method has extended class-
es of related modeling tools that are shown in a short view in a diagram
in Fig. 9.2.
