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Property Analysis Of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (Md) Method, Hui Yao, Qingli Dai, Zhanping You, Andreas Bick, Min Wang, Shuaicheng Guo

Michigan Tech Publications

This Molecular Dynamics (MD) simulation paper presents a physical property comparison study between exfoliated graphite nanoplatelets (xGNP) modified and control asphalt models, including density, glass transition temperature, viscosity and thermal conductivity. The three-component control asphalt model consists of asphaltenes, aromatics, and saturates based on previous references. The xGNP asphalt model was built by incorporating an xGNP and control asphalt model and controlling mass ratios to represent the laboratory prepared samples. The Amber Cornell Extension Force Field (ACEFF) was used with assigned molecular electro-static potential (ESP) charge from NWChem analysis. After optimization and ensemble relaxation, the properties of the control and …