Investigating mechanical properties of polymethylmethacrylate/silver nanoparticle composites by molecular dynamics simulation

Abstract

The molecular dynamics simulation (MD) was carried out to investigate the mechanical properties of pristine polymethylmethacrylate (PMMA) and the composites of PMMA mixed with the silver nanoparticles (PMMA/AgNPs) at two AgNP weight fractions at 0.60 and 1.77 wt%. From the stress–strain profiles by the tensile process, it can be seen that the improvement on Young's modulus is insignificant at these lower AgNP fractions. The tensile strength of pristine PMMA can be slightly improved by the embedded AgNPs at 1.77 wt%, because the local density and strength of PMMA in the vicinity of AgNP surface within about 8.2 Å are improved. For the temperature effect on the mechanical properties of pristine PMMA and PMMA/AgNP composite, the Young's moduli and strength of pristine PMMA and PMMA/AgNP composite significantly decrease at temperatures of 450 and 550 K, which are close to the predicted melting temperature of pristine PMMA about 460 K. At these temperatures, the PMMA materials become more ductile and the AgNPs within the PMMA matrix display higher mobility than those at 300 K. When the tensile strain increases, the AgNPs tend to get closer and the fracture appears at the PMMA part, leading to the close values of Young's modulus and ultimate strength for pristine PMMA and PMMA/AgNP composite at 450 and 550 K.

Graphical abstract

Stress–strain curves of pristine PMMA, polymethylmethacrylate (PMMA)/silver nanoparticles (AgNP) (0.60%), and PMMA/AgNP (1.77%). Inset images: local shear strain of pristine PMMA (red) and PMMA/AgNP (1.77%) (green).

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