Thermal and mechanical properties of polymeric materials for automotive applications using molecular dynamics simulation

Abstract

In the development of next-generation eco-friendly vehicles, it is crucial to measure the properties of polymeric materials under standardized conditions due to potential deterioration caused by factors such as temperature, humidity, and the driving environment. In this study, we used molecular dynamics simulation to analyze the thermal and mechanical properties of three polymers (PC, PMMA, and PBT) that are commonly used in automobile headlights. The densities of the polymers were measured and found to be similar to experimental values, with PBT showing a slightly larger deviation due to its relatively high crystallinity compared to the other two polymers. The glass transition temperatures of the polymers were measured using the same cooling rate, and the results followed the order of PC, PMMA, and PBT. Similarly, Young's moduli of the polymers were measured using the same strain rate, with the results following the order of PMMA, PC, and PBT. This approach enables the comparison of polymer properties under standardized conditions, ensuring accurate and reliable comparisons. Moreover, our research has the potential to make a significant contribution to the development of a molecular dynamics (MD) simulation protocol for the efficient generation of polymeric material properties. Such a protocol would greatly support experimental measurements in the automobile industry.