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基于分子动力学的纳米氧化锌改性沥青相容性分析

Analysis of Nano-ZnO-Modified Asphalt Compatibility Based on Molecular Dynamics.

作者信息

Xie Yunlan, Yu Pandeng, Zhai Ming

机构信息

School of Mechanics and Safety Engineering, Zhengzhou University, Zhengzhou 450001, China.

出版信息

Materials (Basel). 2023 Jun 29;16(13):4710. doi: 10.3390/ma16134710.

DOI:10.3390/ma16134710
PMID:37445028
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10342704/
Abstract

Nano-ZnO has a large specific surface area, small particle size, and strong polarity and can be used as an additive to modify the base asphalt. In this paper, the compatibility mechanism between nano-ZnO modifier and asphalt is analyzed. Solubility parameters, interaction energNano-ZnO and mean square displacement of nano-ZnO in matrix asphalt were calculated at different temperatures to study the compatibility of the nano-ZnO modifier and the matrix asphalt. The radial distribution functions and radii of gyration of the asphalt's four components under the action of the nano-ZnO additive were calculated to investigate the effect of nano-ZnO on the molecular structure of the asphalt. The results show that the best compatibility between nano-ZnO and matrix asphalt is observed at 150 °C, especially when the nano-ZnO particle size was 6 Å. The particle sizes of nano-ZnO have little effect on the temperature at which the nano-ZnO-modified asphalt achieved its highest structural stability. Around 150 °C, the nano-ZnO-modified asphalt system with different particle sizes exhibit the highest stability and best compatibility. The addition of nano-ZnO improves the compactness of the asphalt structure and makes the asphalt more stable.

摘要

纳米氧化锌具有较大的比表面积、较小的粒径和较强的极性,可作为添加剂用于改性基质沥青。本文分析了纳米氧化锌改性剂与沥青之间的相容机理。计算了不同温度下纳米氧化锌的溶解度参数、相互作用能以及纳米氧化锌在基质沥青中的均方位移,以研究纳米氧化锌改性剂与基质沥青的相容性。计算了纳米氧化锌添加剂作用下沥青四组分的径向分布函数和回转半径,以研究纳米氧化锌对沥青分子结构的影响。结果表明,纳米氧化锌与基质沥青在150℃时相容性最佳,尤其是当纳米氧化锌粒径为6 Å时。纳米氧化锌的粒径对纳米氧化锌改性沥青达到最高结构稳定性的温度影响较小。在150℃左右,不同粒径的纳米氧化锌改性沥青体系表现出最高的稳定性和最佳的相容性。纳米氧化锌的加入提高了沥青结构的致密性,使沥青更加稳定。

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