Abstract:
In new era, much attention have been paid towards nanomaterial due to their greater
compatibility, high mechanical and thermal properties. CNTs are among nanomaterials having
excellent conductivity, mechanical, and morphological characteristics, however complexity of
their production and expensive nature provide an alternative option to produce functional
composite. In current research we carried out in-silico design of CNTs composite with
PLA.PLA is an organic compounds and have ability to adsorb on the surface of CNTs. Ten
SWCNT of three different dimensions were selected for the adsorption of PLA on their surface
using Density functional theory (DFT/GGA+PW91, Relativity: scaler) along with double zeta
basis set, To study the mechanism of adsorption, we determined electronic, kinetic,
thermodynamic, and mechanical properties of CNTs before and after adsorption of PLA
adsorption..
Highest Kd is observed for 4, 4 CNT/PLA composite i.e., 2.74 × 1020 M-1 among armchair
CNTs composite, Among chiral composite, 2, 3 CNT exhibited strongest binding with Kd
value of 6.4321 × 108M-1 whereas 4, 0 zigzag CNTs furnished binding affinity of 2.6897 × 1021
M-1 indicating that 4, 0 zigzag CNTs complex with PLA is of strongest nature, 4, 0 zigzag
CNTs respectively owing more adsorption. Enthalpy and Entropy contribution showed the
strong binding.
On the basis of HOME - LUMO gap, it indicated that 4, 0 CNT/PLA composite is good
conductive among all with electrical conductivity of 39.7 ×10-4S/m. Young modulus indicated
highest mechanical strength for 4, 5 CNT/PLA composite which is 9.94 × 108 Pa. The current
research reveal excellent application of CNT/PLA composite in mechanical industries to lift
heavy load with greater elongation and electronics industry with low resistance and high
conductivity.
