The Mechanical Behaviors of Polyethylene/Silver Nanoparticle Composites: an Insight from Molecular Dynamics study

Abstract

cheng-tang pan 3 & tai-Ding You 3 this research uses molecular dynamics simulation (MD) to study the mechanical properties of pristine polyethylene (pe) and its composites which include silver nanoparticles (pe/Agnps) at two Agnp weight fractions of 1.05 wt% and 3.10 wt%. The stress-strain distribution of the tensile process shows that the embedded AgNPs can significantly improve the Young's modulus and tensile strength of the pristine PE, due to improvements in the local density and strength of the PE near the AgNP surface in the range of 12 Å. Regarding the effect of temperature on the mechanical properties of pristine PE and PE/AgNP composites, the Young's modulus and the strength of the pristine PE and PE/AgNP composites decreased significantly at 350 K and 450 K, respectively, consistent with predicted melting temperature of pristine PE, which lies at around 360 K. At such temperatures as these, PE material has stronger ductility and a higher mobility of AgNPs in the PE matrix than those at 300 K. With the increase of tensile strain, AgNPs tend to be close, and the fracture of PE leads to a similarity between both the Young's modulus and ultimate strength found for the pristine PE and those found for the PE/AgNP composites at 350 K and 450 K, respectively. The development of polymer-based composites by the addition of different fillers has proved to be a promising approach to alter the materials properties of polymers, and this manufacturing method makes it possible for new composites to be used in industrial applications 1,2. For example, properties found in pristine polymers like mechanical strength 3 , elasticity 4,5 , plasticity 6,7 , electrical conductivity 8,9 , and thermal conductivity 10,11 , can be significantly enhanced when the polymer matrixes undergo mixing with filler material that has been well-dispersed. Among all kinds of thermoplastic polymers, polyethylene (PE) has found wide use due to its excellent mechanical properties. Among these are specific mechanical properties like a high ductility of 6MN/m 2 , such that polyethylene can be stretched to 103% of its length before cracking, unlike some metals, which can withstand only 100.71%. Another mechanical property of PE, impact strength, is more than 90 N/cm 2 12 , the highest among thermoplastic polymers. Polyethylene's heat resistance is excellent, with thermal stability of around 70 to 110 °C 13 , and its melting point is typically 105 to 115 °C 14. Consequently, many potential fillers such as a poly(HEMA) matrix 15 , carbon fiber 16 , and clay (montmorillonite) 17 , have been mixed with pristine PE to achieve specific improvements. These composites have been used extensively in the automotive industry in reinforced glass and electrical insulation, and in biomedical applications such as artificial joints 18. Many experimental methods have been carried out to study the properties of PE composites. For example, Nawang showed that the mechanical properties such as yield strength and tensile strength of starch or linear low density polyethylen...

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