The effect of increasing temperature on simulated nanocomposites reinforced with SWBNNs and its effect on characteristics related to mechanics and the physical attributes using the MDs approach

This study examines the effect of increasing temperature (300, 350, 400, 450 and 500 K) on simulated nanocomposites reinforced with exploration of the impact of single-walled boron nitride nanotubes (SWBNNTs) on both the mechanical properties (including Young's modulus, Poisson's ratio, shear modulus, and bulk modulus) and the physical property of density, achieved through molecular dynamics (MDs) simulations. MDs utilized to simulate nanocomposite models consisting of five case studies of SWBNNs with different chiralities (5, 0), (10, 0), (15, 0), (20, 0), and (25, 0) as the reinforcement and using thermoplastic polyurethane (TPU) as the common matrix. The results reveal that with increasing temperature and chiralities of SWBNNTs, the density and Poisson's ratio increase dramatically, and Young's, shear, and bulk moduli decrease continuously. At a consistent temperature, there is a noteworthy trend in the mechanical properties of SWBNNTs with various chiralities. This includes the increase in Young's modulus, Poisson's ratio, shear modulus, and bulk modulus in the simulated nanocomposite, ranging from SWBNNTs (5, 0) to (25, 0). Similarly, the physical property of density exhibits an increasing trend from SWBNNTs (5, 0) to (20, 0) and then decreases at SWBNNTs (25, 0). To validate the accuracy of these findings, a Radial Distribution Function (RDF) diagram is generated using Materials Studio software.

Automated summary

This study examines the effect of increasing temperature on nanocomposites and explores how single-walled boron nitride nanotubes (SWBNNTs) affect the mechanical properties and density. Molecular dynamics simulations are used to simulate different chiralities of SWBNNTs as reinforcement in a thermoplastic polyurethane (TPU) matrix. The results show that temperature and SWBNNT chiralities have a significant impact on the mechanical properties and density of the nanocomposites. The findings are validated using a Radial Distribution Function (RDF) diagram.