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Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide

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Abstract

Context

Graphene 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.

Methods

To 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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Data availability

All data generated or analyzed during this study are included in this published article.

Code availability

The calculations have been carried out using Materials Studio 2020.

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Funding

The authors acknowledge the financial support of the National Key Research and Development Program of China (2021YFB2601000), the National Natural Science Foundation of China (52078241), the Natural Science Foundation of Jiangsu Province (BK20210058), and the New Cornerstone Science Foundation through the XPLORER PRIZE.

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Authors and Affiliations

  1. State Key Laboratory of High Performance Civil Engineering Materials, Nanjing, 210008, China

    Zhenghong Xu, Jinxiang Hong & Jin Fan

  2. Sobute New Materials Co., Ltd, Nanjing, 211000, Jiangsu, China

    Zhenghong Xu, Minghui Gong, Jinxiang Hong & Jin Fan

  3. School of Transportation, Southeast University, #2 Southeast University Road, Nanjing, 211189, China

    Zijia Xiong

  4. School of Physics and Electronics Science, Changsha University of Science and Technology, Changsha, 410114, China

    Qing Zeng

Authors
  1. Zhenghong Xu
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  2. Zijia Xiong
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  3. Minghui Gong
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  4. Qing Zeng
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  5. Jinxiang Hong
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  6. Jin Fan
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Contributions

Zhenghong Xu: conceptualization, investigation, methodology, formal analysis, writing — original draft; Zijia Xiong: software, formal analysis, methodology, writing — review and editing; Qing Zeng: software, methodology, writing — review and editing; Minghui Gong: conceptualization, funding acquisition, writing — review and editing; Jinxiang Hong: supervision, conceptualization, formal analysis, writing — review and editing; Jin Fan: supervision, resources, conceptualization, writing — review and editing.

Corresponding author

Correspondence to Jinxiang Hong.

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Xu, Z., Xiong, Z., Gong, M. et al. Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide. J Mol Model 29, 368 (2023). https://doi.org/10.1007/s00894-023-05768-1

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