ArticleJournal of molecular modeling2023
Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed, 19 citations in OpenAlex.
- Effect of graphene oxide dosage on the thermal and rheological behavior of asphalt for tropical road conditions.Frontiers in chemistry · 2025Article
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Authors and funding
6 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextGraphene oxide(GO) has been widely used in asphalt modification due to its excellent properties. To reveal the interaction effect between GO and asphalt materials, the microscopic behavior and molecular structure changes of asphalt and GO/asphalt were investigated by molecular dynamics (MD) simulations. Mean square displacement (MSD) results showed that GO significantly inhibited the diffusion of molecules of asphalt components. Radial distribution function (RDF) results that GO destroys the original sol-type structure of asphalt. Simultaneously, GO adsorbed resins at low-temperature, adsorbed asphaltenes at high-temperature, and dispersed as a dispersed phase in the light components. The concentration of the dispersed phase in the asphalt colloidal structure was increased and the mutual attraction was enhanced. This improves the deformation resistance at high temperature, but weakens the ductility at low temperatures.
methodsTo investigate the mechanism of action of GO-modified asphalt, the asphalt model and the GO/asphalt composite system model were constructed using the Amorphous Cell module in Materials Studio 2020 software. Subsequently, molecular dynamics simulations of the GO/asphalt composite system were performed using the Forcite module, while the interactions between atoms and molecules were described using the COMPASS II force field.
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