Mechanical properties of hybrid graphene/TiO2 (rutile) nanocomposite: A molecular dynamics simulation

作者：Fereidoon Abdolhossein^*; Aleaghaee Shahram; Taraghi Iman

来源：Computational Materials Science, 2015, 102: 220-227.

DOI：10.1016/j.commatsci.2015.02.044

• Young's modulus
• Molecular dynamics
• Graphene
• TiO2 (rutile)
• Hybrid nanocomposites
• Hydroxyl groups

In this paper, the molecular dynamics (MD) simulations were used to investigate the mechanical properties of a single graphene layer, a TiO2 (rutile) crystal structure, hybrid graphene/TiO2 (rutile) nanocomposite and hybrid hydroxylated graphene/TiO2 (rutile) nanocomposite. The Young's modulus, shear and bulk moduli, Poisson's ratio, lame constants and compressibility of these four structures have been computed using the COMPASS, Dreiding and Universal molecular mechanics force fields through the Forcite module of Accelrys Materials Studio 7 software. The results for both graphene and TiO2 (rutile) obtained from Dreiding and Universal force fields are in good agreement with experimental and molecular dynamics results from earlier literature. Although the COMPASS force field is a good candidate for determination of mechanical properties of graphene, it is not applicable for studying the elastic properties of crystalline forms of TiO2 to compare with previous studies. This shows that the Dreiding and Universal force fields are preferred over the COMPASS force field for studying the mechanical properties of hybrid graphene/titania (rutile) nanocomposites. The MD simulations based on the Dreiding and Universal force fields showed that the interaction between the graphene and rutile TiO2 surfaces increases Young's modulus and shear modulus of TiO2.

• 出版日期2015-5