纳观尺度下再生沥青-集料界面性质的分子模拟

doi:10.16085/j.issn.1000-6613.2024-1816

化工进展 ›› 2025, Vol. 44 ›› Issue (8): 4302-4310.DOI: 10.16085/j.issn.1000-6613.2024-1816

• 微介观过程与材料的模拟与仿真 • 上一篇

纳观尺度下再生沥青-集料界面性质的分子模拟

刘燕燕¹(), 李飞泉², 刘栋¹, 王俊涛³, 罗雪³()

^1.浙江顺畅高等级公路养护有限公司，浙江杭州 310051
^2.浙江省公路与运输管理中心，浙江杭州 310009
^3.浙江大学建筑工程学院，浙江杭州 310058

收稿日期:2024-11-07 修回日期:2024-12-16 出版日期:2025-08-25 发布日期:2025-09-08
通讯作者: 罗雪
作者简介:刘燕燕（1976—），女，高级工程师，研究方向为道路养护技术。E-mail：48715358@qq.com。
基金资助:
浙江省交通运输科技计划(2023021)

Molecular simulation study on the interfacial properties of recycled asphalt-aggregate at the nanoscale

LIU Yanyan¹(), LI Feiquan², LIU Dong¹, WANG Juntao³, LUO Xue³()

^1.Zhejiang Shunchang High Grade Highway Maintenance Limited Liability Company, Hangzhou 310051, Zhejiang, China
^2.Zhejiang Provincial Highway and Transportation Management Center, Hangzhou 310009, Zhejiang, China
^3.College of Civil Engineering and Architecture, Zhejiang University, Hangzhou 310058, Zhejiang, China

Received:2024-11-07 Revised:2024-12-16 Online:2025-08-25 Published:2025-09-08
Contact: LUO Xue

摘要/Abstract

摘要：

通过分子动力学模拟，探讨了再生沥青与集料界面的黏附性能及生物再生剂对老化沥青的影响机制。合理构建了老化沥青以及添加2%腰果壳油、2%妥尔油两种生物再生剂后的沥青模型。进一步建立石灰岩集料模型，采用直接拉伸模拟计算了沥青-集料界面的相互作用能表征黏附性能，最后通过均方位移和相对浓度解释了沥青分子在界面的扩散行为和生物再生剂改善机制。研究结果表明，腰果壳油通过π-π堆积作用和酚基极性改善了老化沥青的聚集行为，黏附性能提高约32%；妥尔油通过其分子支链结构的解聚作用改善了老化沥青的分散性，黏附性能提高约17%。研究创新性地结合界面拉伸模拟与生物再生剂，系统揭示了生物再生剂对沥青-集料界面黏附性能的影响机制，为沥青-集料界面的黏附性能优化和生物再生剂在沥青中的应用提供了理论支持，对沥青路面中的沥青-集料界面性能表征试验的跨尺度研究具有重要的指导意义。

关键词: 再生, 分子模拟, 界面, 热力学性质, 黏附性能表征, 生物再生剂

Abstract:

The adhesion performance of recycled asphalt binder and aggregate interfaces as well as the influence mechanisms of bio-rejuvenators on aged asphalt was investigated through molecular dynamics simulations. Models of aged asphalt and asphalt rejuvenated with 2% cashew shell oil and 2% tall oil were constructed. A limestone aggregate model was further developed and direct tensile simulations were conducted to calculate the interaction energy at the asphalt-aggregate interface, characterizing the adhesion performance. Additionally, mean square displacement and relative concentration were used to explain the diffusion behavior of asphalt molecules at the interface and the improvement mechanisms of bio-rejuvenators. The results showed that cashew shell oil improved the adhesion performance by approximately 32%, primarily through π-π stacking interactions and the polarity of phenolic groups, which reduced the aggregation of aged asphalt. Tall oil enhanced adhesion by about 17%, improving the dispersion of aged asphalt molecules through the depolymerization effect of its molecular branched structure. This study innovatively combined interface tensile simulations with bio-rejuvenators, systematically revealing the influence of bio-rejuvenators on the asphalt-aggregate interface adhesion. The findings provided theoretical support for optimizing the adhesion performance at the asphalt-aggregate interface and for the application of bio-rejuvenators in asphalt, offering important guidance for cross-scale studies on asphalt-aggregate interface performance in pavement engineering.

Key words: regeneration, molecular simulation, interface, thermodynamic properties, characterization of adhesion performance, bio-rejuvenator

中图分类号:

TQ05

刘燕燕, 李飞泉, 刘栋, 王俊涛, 罗雪. 纳观尺度下再生沥青-集料界面性质的分子模拟[J]. 化工进展, 2025, 44(8): 4302-4310.

LIU Yanyan, LI Feiquan, LIU Dong, WANG Juntao, LUO Xue. Molecular simulation study on the interfacial properties of recycled asphalt-aggregate at the nanoscale[J]. Chemical Industry and Engineering Progress, 2025, 44(8): 4302-4310.

图/表 5

图1 沥青-集料界面模型构建及界面拉伸模拟示意图

图2 拉伸模拟过程中相互作用能的变化

图3 拉伸模拟过程中MSD指标计算曲线

图4 沥青-集料界面各组分分布特征

图5 老化模型中腰果酚苯环π-π堆积作用示意图

参考文献 24

[1]	叶群山, 羊治宇, 周剑波. 生物油再生沥青-集料界面分子模拟研究[J]. 交通科学与工程, 2023, 39(4): 39-46.
	YE Qunshan, YANG Zhiyu, ZHOU Jianbo. Molecular simulation on interface between bio-oil recycled asphalt and aggregate[J]. Journal of Transport Science and Engineering, 2023, 39(4): 39-46.
[2]	范剑锋, 吴领, 吴少鹏, 等. 钢渣对再生沥青混合料路用性能的增强机理研究[J]. 武汉理工大学学报, 2024, 46(3): 1-8.
	FAN Jianfeng, WU Ling, WU Shaopeng, et al. Enhancement mechanism of steel slag on recycled asphalt mixture enhancement mechanism of road performance of recycled asphalt mixture[J]. Journal of Wuhan University of Technology, 2024, 46(3): 1-8.
[3]	SALTAN Mehmet, KHALIQI Mohammad Hussain. Effects of utilization of rejuvenator in asphalt mixtures containing recycled asphalt pavement at high ratios[J]. Case Studies in Construction Materials, 2024, 20: e03095.
[4]	XU Guangji, FAN Yiming, SHEN Zan, et al. Enhancing high-content recycled asphalt pavement regeneration: A laboratory separation and treatment approach[J]. Construction and Building Materials, 2024, 412: 134868.
[5]	TAN Yangwei, XIE Jianguang, SONG Jing, et al. Interfacial interaction behavior of recycled asphalt pavement: Molecular dynamics simulation[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2023, 676: 132194.
[6]	SUN Guoqing, NIU Zhenxing, ZHANG Jiupeng, et al. Impacts of asphalt and mineral types on interfacial behaviors: A molecular dynamics study[J]. Case Studies in Construction Materials, 2022, 17: e01581.
[7]	LIU Jinzhou, LIU Qi, WANG Shuyi, et al. Molecular dynamics evaluation of activation mechanism of rejuvenator in reclaimed asphalt pavement (RAP) binder[J]. Construction and Building Materials, 2021, 298: 123898.
[8]	LUO Lei, CHU Longjia, FWA T F. Molecular dynamics analysis of oxidative aging effects on thermodynamic and interfacial bonding properties of asphalt mixtures[J]. Construction and Building Materials, 2021, 269: 121299.
[9]	LI Haibin, ZHANG Fan, FENG Zixuan, et al. Study on waste engine oil and waste cooking oil on performance improvement of aged asphalt and application in reclaimed asphalt mixture[J]. Construction and Building Materials, 2021, 276: 122138.
[10]	史柯, 马峰, 宋瑞萌, 等. 基于分子模拟的废大豆油再生沥青扩散行为[J]. 化工进展, 2024, 43（12）： 6794-6803.
	SHI Ke, MA Feng, SONG Ruimeng, et al. Diffusion behavior of regenerated asphalt from waste soybean oil based on molecular simulation[J]. Chemical Industry and Engineering Progress, 2024, 43（12）： 6794-6803.
[11]	LI Derek D, GREENFIELD Michael L. Chemical compositions of improved model asphalt systems for molecular simulations[J]. Fuel, 2014, 115: 347-356.
[12]	YAO Hui, LIU Junfu, XU Mei, et al. Discussion on molecular dynamics (MD) simulations of the asphalt materials[J]. Advances in Colloid and Interface Science, 2022, 299: 102565.
[13]	XU Guangji, WANG Hao. Molecular dynamics study of oxidative aging effect on asphalt binder properties[J]. Fuel, 2017, 188: 1-10.
[14]	CHEN Zixuan, PEI Jianzhong, LI Rui, et al. Performance characteristics of asphalt materials based on molecular dynamics simulation—A review[J]. Construction and Building Materials, 2018, 189: 695-710.
[15]	YAO Hui, DAI Qingli, YOU Zhanping. Molecular dynamics simulation of physicochemical properties of the asphalt model[J]. Fuel, 2016, 164: 83-93.
[16]	MATOLIA Sourabh, GUDURU Gurunath, GOTTUMUKKALA Bharath, et al. An investigation into the influence of aging and rejuvenation on surface free energy components and chemical composition of bitumen[J]. Construction and Building Materials, 2020, 245: 118378.
[17]	张永兴, 熊出华, 凌天清. 再生剂与老化沥青微观作用机理[J]. 土木建筑与环境工程, 2010, 32(6): 55-59.
	ZHANG Yongxing, XIONG Chuhua, LING Tianqing. Micro-mechanism between recycling agent and aged asphalt[J]. Journal of Civil, Architectural & Environmental Engineering, 2010, 32(6): 55-59.
[18]	乔建刚, 张帅泽, 李海建. 分子动力学模拟的老化沥青与集料界面黏附愈合行为研究[J]. 重庆理工大学学报(自然科学), 2024, 38(10):176-183.
	QIAO Jiangang, ZHANG Shuaize, LI Haijian. Study on the adhesion and healing behavior of aged asphalt aggregate interface using molecular dynamics simulation[J]. Journal of Chongqing University of Technology(Natural Science), 2024, 38 (10): 176-183
[19]	CHEN Pengxu, LUO Xue, GAO Yangming, et al. Modeling percentages of cohesive and adhesive debonding in bitumen-aggregate interfaces using molecular dynamics approaches[J]. Applied Surface Science, 2022, 571: 151318.
[20]	FU Zhen, QIAO Jiawei, CUI Fengzhe, et al. π-π stacking modulation via polymer adsorption for elongated exciton diffusion in high-efficiency thick-film organic solar cells[J]. Advanced Materials, 2024, 36(21): e2313532.
[21]	余可心, 孙国强, 孙大权. 基于分子动力学模拟的沥青-再生剂扩散研究进展[J]. 石油沥青, 2021, 35(2): 27-34.
	YU Kexin, SUN Guoqiang, SUN Daquan. Research progress of diffusion between asphalt and regenerant based on molecular dynamics simulation[J]. Petroleum Asphalt, 2021, 35(2): 27-34.
[22]	崔亚楠, 李雪杉, 张淑艳. 基于分子动力学模拟的再生剂-老化沥青扩散机理[J]. 建筑材料学报, 2021, 24(5): 1105-1109.
	CUI Yanan, LI Xueshan, ZHANG Shuyan. Diffusion mechanism of regenerant aged asphalt based on molecular dynamics simulation[J]. Journal of Building Materials, 2021, 24(5): 1105-1109.
[23]	PAHLAVAN Farideh, MOUSAVI Masoumeh, HUNG Albert M, et al. Characterization of oxidized asphaltenes and the restorative effect of a bio-modifier[J]. Fuel, 2018, 212: 593-604.
[24]	BHASIN Amit, BOMMAVARAM Rammohan, GREENFIELD Michael L, et al. Use of molecular dynamics to investigate self-healing mechanisms in asphalt binders[J]. Journal of Materials in Civil Engineering, 2011, 23(4): 485-492.

纳观尺度下再生沥青-集料界面性质的分子模拟

Molecular simulation study on the interfacial properties of recycled asphalt-aggregate at the nanoscale

RichHTML

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

图/表 5

参考文献 24

相关文章 15

编辑推荐

Metrics

本文评价

[1]	范开峰, 余春雨, 周诗岽, 万宇飞, 郭晶晶, 李思. 油品顺序输送界面跟踪技术与混油长度模型研究进展[J]. 化工进展, 2025, 44(7): 3697-3708.
[2]	孙金磊, 廖丹葵, 陈小鹏, 童张法. 超重力-微界面法制备类球形纳米碳酸钙[J]. 化工进展, 2025, 44(7): 3757-3769.
[3]	王锦涛, 张红珍, 梁博. 双疏滤纸的制备及碱性盐水中油污分离性能[J]. 化工进展, 2025, 44(7): 4006-4012.
[4]	毛元豪, 范会峰, SAYD Sultan, 方芙蓉, 钟琦, 余云松, 吴小梅, 张早校. 电化学介导胺再生CO₂捕集技术研究进展[J]. 化工进展, 2025, 44(7): 4089-4100.
[5]	赵勇, 赵渊, 黄澎. 有机太阳能电池阴极界面材料研究进展[J]. 化工进展, 2025, 44(6): 3524-3540.
[6]	王婉泽, 丁军, 闫煦, 陈国强. 基于嗜盐底盘的可再生资源利用与生物制造[J]. 化工进展, 2025, 44(5): 2421-2428.
[7]	刘威, 侯雪兰, 杨贵东. 氢-氨绿色循环研究进展与展望[J]. 化工进展, 2025, 44(5): 2625-2641.
[8]	刘启予, 刘伟峰, 邱学青. 基于界面相容性强化的木质素/高分子复合材料构筑策略[J]. 化工进展, 2025, 44(5): 2733-2745.
[9]	王笑楠, 傅思维, 刘宽, 林琮盛, 林晓风. 能源材料替代与转型中的机器学习方法[J]. 化工进展, 2025, 44(5): 2767-2776.
[10]	史雪薇, 谭超, 董峰. 油气水三相流多模式超声测试信号分析与流型辨识[J]. 化工进展, 2025, 44(4): 1834-1848.
[11]	孙铭聪, 覃晴, 王彦晗, 赵宁, 闫晓丽. 基于集成学习的垂直管环状流界面波速预测模型[J]. 化工进展, 2025, 44(4): 1849-1858.
[12]	岳磊, 栗培龙, 丁湛, 夏雷, 安琳玉. 沥青再生剂扩散行为表征方法研究进展[J]. 化工进展, 2025, 44(4): 2068-2080.
[13]	薛立新, 董永平, 陈梦瑶, 高从堦. 十二烷基硫酸钠（SDS）和强碱（NaOH）对聚酰胺复合纳滤膜的协同调控机理[J]. 化工进展, 2025, 44(4): 2225-2237.
[14]	李家豪, 范海明, 魏志毅, 程思远. 纳米材料在低渗透油藏中的研究进展及展望[J]. 化工进展, 2025, 44(3): 1485-1495.
[15]	白中良, 李萍, 王晖, 李伟, 张强, 李宁. 基于响应曲面法的沥青再生剂配比设计以及抗老化性能[J]. 化工进展, 2025, 44(3): 1607-1618.