Molecular dynamics simulation on bulk bitumen systems and its potential connections to macroscale performance: Review and discussion

Molecular dynamics (MD) simulation plays an effective role in predicting the critical properties and explaining macroscale phenomenon at nanoscale. This review summarized application cases of MD simulations various bitumen systems, considering aging, modification, rejuvenation factors. Meanwhile, potential relationships between nanoscale parameters predicted from measured experimental tests were discussed for first time. Different molecular models virgin bitumen, commonly-used Forcefields, validation on bituminous materials summarized. Based reactive outputs, oxidative aging reaction path atomic scale molecules was reviewed. Furthermore, influence (short-term long-term), modification (polymers, fillers, bio-bitumen), (various rejuvenators) molecular-scale would be evaluated through simulations. could help us further explore main functions different bulk systems build integral multi-scale research method design performance prediction to material optimization synthesis without lots attempts.