1 Key Laboratory of Highway Construction and Maintenance in Loess Region, Shanxi Transportation Research Institute,Taiyuan 030006 2 State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology,Wuhan 430070 3 College of Civil Engineering, Fuzhou University, Fuzhou 350103
The cardinal issue of molecular-scale design of asphalt materials is the properties prediction via multi-scaled molecular simulation which consequently provide guidance for developing modified asphalt with certain performance. Main methodologies of the molecular-scale design include quantum-mechanical methods, Monte Carlo methods, and molecular dynamics simulations. This review provides a conclusion on the material design, asphaltene models, bitumen models, and the application of quantum mechanics and molecular simulation. It focuses on simulation and calculation methods for the commonly used physical and mechanical properties of modified asphalt materials, and the relevant researches.
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2018, Vol. 32 
