Effect of Poly Lactic Acid (PLA) Functionalization on Morphological, Electronic and Mechanical Properties of Carbon Nanotubes-A Computational investigation

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.