To more fundamentally understand the materials design of bitumen, we used the molecular scale calculation to predict properties and prepare asphalt materials. This review provides a conclusion on the material design, asphaltene models, bitumen models, and the applications of molecular simulation. The objectives of the investigation were the following: asphaltene models and bitumen models; thermo-mechanical properties calculation of bitumen; interfacial behavior; self-healing properties calculation of bitumen and aging and antiaging mechanisms of graphene modified bitumen.

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Xinxing Zhou is an assistant engineer at the Shanxi Transportation Research Institute. He obtained master degree at Wuhan Univ. of Technology in Materials Science and Engineering. His research topics include the study of architecture materials, physical chemistry and civil engineering. He has more than 6 SCI and more than 3 patents for invention.