Computer molecular dynamics simulation study on the asphalt molecular model construction based on time-of-flight mass spectrometry

Asphalt is an extremely complex mixture containing several million molecules, and molecular dynamics simulations are currently the focus of research in the field of asphalt, but the rationality of the currently used molecular models of asphalt has been questioned. In this study, the full spectrum and local amplification information of virgin asphalt samples were obtained using time-of-flight mass spectrometry, and the chemical formulae and relative abundances of the compounds in the asphalt samples were obtained. As many components as possible were selected to construct a molecular model to further construct a new molecular model of asphalt. Finally, various indexes of the asphalt model were calculated to correspond to the actual values to judge the reasonableness of the model. In this study, a new molecular modeling method of asphalt that departs from the previous average molecular model is proposed, which can provide a fundamental reference for asphalt research.