Chemistry Reference
In-Depth Information
FIGURE 9.6
Schematic interaction for carbon atoms.
The nonbonded interaction energies consist of Vander Waalsand elec-
trostatic, terms. Depending on the type of material and loading conditions
various functional forms may be used for these energy terms. In condition
where experimental data are either unavailable or very difficult to mea-
sure, quantum mechanical calculations can be a source of information for
defining the force field.
In order to simplify the calculation of the total molecular potential
energy of complex molecular structures and loading conditions, the mo-
lecular model substituted by intermediate model with a pin-jointed Truss
model based on the nature of molecular force fields, to represent the ener-
gies given by Eq. (4.1), where each truss member represents the forces
between two atoms.
So, a truss model allows the mechanical behavior of the nano-struc-
tured system to be accurately modeled in terms of displacements of the
