Investigation of Mechanical Properties of h-BNNS Reinforced Polyurethane Nanocomposites Using Molecular Dynamics Simulation.
Authors :- Patel, O.N., Solanki, H., Dikshit, M.K., Kumar, A.
Publication :- Physics and Mechanics of New Materials and Their Applications. PHENMA 2024. Springer Proceedings in Materials, vol 3. Springer.
High performance polymer composites with superior properties may be obtained by reinforcement of nanostructures such as graphene (Gr), hexagonal boron nitride nanosheet (h-BNNS), and carbon nanotube (CNT). The properties of the resultant composites are majorly influenced by the reinforcement mechanism and dispersion of the reinforcement into polymer matrix. The current research aims to use molecular dynamics (MD) simulations to study the reinforcement mechanism and dispersion of the h-BNNS into polyurethane (PU) matrix. Firstly, atomistic models have been prepared in Material Studio environment. h-BNNS is reinforced into the PU matrix and a representative composite has been created using the amorphous cell module. The prepared representative composite is further simulated using the forcite module to obtain the properties of h-BNNS reinforced PU nanocomposite. Furthermore, a model was created by random reinforcement of h-BNNS in the 0.3 weight percentage (wt.%) of h-BNNS. In the developed model, dispersion was ensured using the various types of energies generated in the developed model. Finally, the developed model was simulated for various mechanical properties. Results revealed that elastic modulus, bulk modulus, and shear modulus of 0.3% h-BNNS reinforced PU nanocomposite were increased by 50.54%, 76.17%, and 170.9% respectively.