Molecular Dynamics Simulation of the Mechanical Properties of NR/TPI
This paper addresses the potential of molecular dynamics simulation for structure–property correlations in rubber. This is an important topic within a multi-scale framework to rubber blends. For that purpose, the Mechanical Properties of NR(Natural rubber)/TPI(Gutta percha) are studied by Molecular dynamics simulation method. The result indicates that the NR/TPI’s properties have been improved significantly. Compared to the pure TPI, the rubber blends’ Modulus and rigidity decrease while flexibility and strength are enhanced. Based on these, the pair correlation functions are discussed, the best simulation technique identified in this study reveal the nature of interactions between the components of the blends.
H. Jiang et al., "Molecular Dynamics Simulation of the Mechanical Properties of NR/TPI", Advanced Materials Research, Vols. 560-561, pp. 1114-1118, 2012