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Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation

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Abstract

The compatibility between asphalt and nanosilica (nano-SiO2) is critical to determine the performance of nano-SiO2–modified asphalt. However, a comprehensive understanding of the compatibility behavior and mechanism of asphalt components and nano-SiO2 in the modified asphalt is still limited. In this study, the compatibility was revealed through molecular dynamics (MD) simulation. Virgin asphalt, nano-SiO2–modified asphalt, and oxidation aged asphalt models produced with the COMPASS force field; meanwhile, the proposed models were validated by comparisons with reference data. The compatibility of asphalt and nano-SiO2 was analyzed by solubility and the Flory–Huggins parameters and interaction energy. Results show that the solubility parameters decreased with the increase of system temperature while increased with the asphalt’s oxidation level increase. Meanwhile, the compatibility of the asphaltene, resin, and aromatic components in asphalt is better than the compatibility with saturates, which may be due to saturates being volatile; however, the compatibility of the nano-SiO2 and saturates is much better than those with asphaltene, resin, and aromatic components. The incorporation of nano-SiO2 alleviates the volatilization of saturates. The present results provide insights into the understanding of the compatibility behavior and mechanism of nano-SiO2 and asphalt components.

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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 LAMMPS and Materials Studio 2017 R2.

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Acknowledgements

The authors acknowledge the financial support of Hunan Provincial Natural Science Foundation of China (2019JJ50622), the Outstanding Young Projects of the Hunan Provincial Education Department (18B066), the Innovative Venture Technology Investment Project of Hunan Province (2018GK5028), the High-level Talent Gathering Project in Hunan Province (2019RS1059), and the Fundamental Research Funds for the Central Universities (2020kfyXJJS127). The authors are sincerely grateful for their financial support. The views and findings of this study represent those of the authors and may not reflect those of the funding agencies.

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Authors and Affiliations

  1. College of Civil Engineering and Mechanics, Xiangtan University, Xiangtan, 411105, Hunan Province, China

    Zhengwu Long, Sijia Zhou, Shaoting Jiang, Wenbo Ma, Yanhuai Ding, Xianqiong Tang & Fu Xu

  2. School of Civil and Hydraulic Engineering, Huazhong University of Science and Technology, Wuhan, 430074, Hubei Province, China

    Lingyun You

  3. Department of Civil and Environmental Engineering, Michigan Technological University, Houghton, MI, 49931, USA

    Lingyun You & Fu Xu

  4. Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Xiangtan University, Xiangtan, 411105, Hunan Province, China

    Xianqiong Tang

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  1. Zhengwu Long
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Contributions

Zhengwu Long: Conceptualization, Investigation, Methodology, Formal analysis, Writing - original draft; Sijia Zhou: Software, Formal analysis, Methodology, Writing - review & editing; Shaoting Jiang: Software, Methodology, Writing - review & editing; Wenbo Ma: Conceptualization, Funding acquisition, Writing - review & editing; Yanhuai Ding: Resources, Validation, Writing - review & editing; Lingyun You: Supervision, Conceptualization, Investigation, Methodology, Validation, Funding acquisition, Formal analysis, Writing - review & editing; Xianqiong Tang: Supervision, Conceptualization, Formal analysis, Writing - review & editing; Fu Xu: Supervision, Resources, Conceptualization, Writing - review & editing.

Corresponding authors

Correspondence to Lingyun You, Xianqiong Tang or Fu Xu.

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Long, Z., Zhou, S., Jiang, S. et al. Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation. J Mol Model 27, 81 (2021). https://doi.org/10.1007/s00894-021-04697-1

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  • DOI: https://doi.org/10.1007/s00894-021-04697-1

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