Molecular Dynamics (MD) model generation for the graphite nanoplatelets modified asphalt

Abstract

Molecular dynamics is a new computational method for material analysis by studying the physical movements of atoms and molecules. It is expected to have a great impact on material engineering. The discovery of advanced materials would be expedited and the indirect cost of the materials will be saved in different areas of industry. The purpose of this study is to generate the modified asphalt model with multilayer graphite xGNP nanoplatelets using the Molecular Dynamics (MD) method. The common graphite model represents the xGNP particles. The base asphalt is composed of three components: Asphaltenes, aromatics, and saturates. The xGNP model was added to the base asphalt model by molar mass, and the xGNP modified asphalt model was generated after the energy minimizations and optimizations for a few thousand steps. The Isothermal-isobaric ensemble (NPT ensemble) was employed to compress the xGNP modified asphalt model. The energy, temperature, pressure, and density were predicted and calculated for the xGNP modified asphalt model compared to the base asphalt model. The densities of the base and modified asphalt models are approximated to those of experimental and reference data.