A molecular dynamic simulation study of mechanical properties of graphene-polythiophene composite with Reax force field

作者：Nayebi Payman; Zaminpayma Esmaeil^*

来源：Physics Letters, Section A: General, Atomic and Solid State Physics , 2016, 380(4): 628-633.

DOI：10.1016/j.physleta.2015.11.026

• Graphene-polythiophene composite
• Molecular dynamic simulation
• Reax FF
• Mechanical properties

In this paper, we performed molecular dynamic simulations by Reax force field to study the mechanical properties of graphene-polythiophene nanocomposite. By computing elastic constant, breaking stress, breaking strain and Young's modulus from the stress-strain curve for the nanocomposites, we investigated effects of tension orientation, graphene loading to the polymer, temperature of nanocomposite and defect of graphene on these mechanical characters. It is found that mechanical characters of tension along the zigzag orientation are higher than other directions. Also, by increasing the weight concentration of graphene in composite, the Young's modulus and breaking strain increase. Our results showed that the Young's modulus decreased with increasing temperature. Finally by applying defect on graphene structure, we found that one atom missing defect has lower Young's modulus. Also, by increasing the defects concentration, elastic modulus decreases gradually.

• 出版日期2016-2-5