An Atomistic-Based Continuum Modeling for Evaluation of Effective Elastic Properties of Single-Walled Carbon Nanotubes

Table 1

Steps involved in the development of atomistic finite element of SWCNT.

Steps	Task description
()	Construct an atomistic finite element model of a SWCNT by rolling the graphene sheet of size () considering all required parameters (e.g., physical and geometrical parameters).
()	Represent carbon atom as a node and C-C bond as beam element in finite element model.
()	MATLAB® software is used to generate the nodal coordinates with appropriate element connectivity for armchair and zigzag SWCNT finite element model using (1a) and (1b).
()	Import the generated script files to ANSYS software to construct the finite element model.
()	Determine geometrical and material properties of beam finite element using (10) and then feed them to the FE model.
()	Apply loading and boundary conditions for each loading case described in Figure 10. For every simulation run:
()	Set the total energy to zero .
()	Solve the FE model for the selected loadings and boundary conditions.
()	Calculate the energy for every th bond (i.e., ).
()	Add this energy to the total energy for the selected loading case.
()	Use the total strain energy, , to calculate the elastic constants, , for each SWCNT configuration.