分子动力学模拟在沥青体系中的应用研究进展

doi:10.16085/j.issn.1000-6613.2023-1235

化工进展 ›› 2024, Vol. 43 ›› Issue (8): 4432-4449.DOI: 10.16085/j.issn.1000-6613.2023-1235

• 材料科学与技术 • 上一篇

分子动力学模拟在沥青体系中的应用研究进展

谢娟¹^,²^,³(), 贺文¹, 赵勖丞¹, 李帅辉¹, 卢真真¹, 丁哲宇¹

^1.长沙理工大学交通运输工程学院，湖南长沙 410114
^2.长沙理工大学公路养护技术国家工程研究中心，湖南长沙 410114
^3.极端环境绿色长寿道路工程全国重点实验室，湖南长沙 410114

收稿日期:2023-07-19 修回日期:2023-10-10 出版日期:2024-08-15 发布日期:2024-09-02
通讯作者: 谢娟
作者简介:谢娟（1981—），女，副教授，硕士生导师，研究方向为新型建筑材料、沥青与改性沥青技术。E-mail：xiejuan08@126.com。
基金资助:
国家自然科学基金(52178411);湖南省自然科学基金(2023JJ30042);湖南省教育厅科学研究重点项目(22A0209)

Research progress on the application of molecular dynamics simulation in asphalt systems

XIE Juan¹^,²^,³(), HE Wen¹, ZHAO Xucheng¹, LI Shuaihui¹, LU Zhenzhen¹, DING Zheyu¹

^1.School of Traffic and Transportation Engineering, Changsha University of Science and Technology, Changsha 410114, Hunan, China
^2.National Engineering Research Center of Highway Maintenance Technology, Changsha University of Science and Technology, Changsha 410114, Hunan, China
^3.National Key Laboratory of Green and Long-Life Road Engineering in Extreme Environment, Changsha 410114, Hunan, China

Received:2023-07-19 Revised:2023-10-10 Online:2024-08-15 Published:2024-09-02
Contact: XIE Juan

摘要/Abstract

摘要：

随着计算机技术的飞速发展，分子模拟方法已被广泛应用于各个领域。本文总结了沥青分子模型、老化沥青模型、集料模型的构建方法以及基质沥青模型的验证方法。通过分子动力学（MD）模拟，探讨了沥青的性质与性能、沥青的扩散现象、改性剂对沥青的改性作用、沥青老化与再生以及沥青与集料的界面相互作用。MD模拟方法能够预测沥青材料的性能，包括基质沥青的力学性能、低温性能、抗老化性能、自愈合性能，基质沥青与改性剂的相容性以及沥青与集料界面的力学性能、黏附性等性能，架起了宏观和微观行为之间的桥梁，为MD模拟在沥青材料的广泛应用提供了指导。但MD模拟在沥青体系中还需要进一步完善，如初始模型的建立、力场的优化和模型验证等，目前分子动力学模拟只关注沥青材料与改性剂之间的物理作用，缺少对两者之间化学作用的研究。此外，分子动力学在沥青混合料中的应用目前只限于沥青与集料界面之间的研究。最后，对MD模拟在沥青体系中的未来发展方向进行了展望，在未来需要使用MD方法来研究沥青的高温流变性能、沥青与改性剂的界面模拟以及多种改性剂与沥青之间的相互作用。此外，还需要探究多种因素（如裂缝宽度、改性剂、温度和再生剂）共同作用下对沥青自愈合性能的影响，为了探究沥青与改性剂之间的化学相互作用，建议结合量子力学等其他模拟方法进行研究，在沥青混合料方面建议结合有限元等模拟方法来研究沥青混合料的性能。

关键词: 沥青, 分子模拟, 分子动力学, 动力学模型, 沥青-集料界面

Abstract:

The molecular simulation method has been widely applied in various fields with the rapid development of computer technology. In this paper, the construction methods of the asphalt molecular model, modifier molecular model, aging asphalt model, aggregate model, as well as verification methods of the base asphalt model were summarized. Through the molecular dynamics (MD) simulation, the properties and performance of asphalt, the diffusion phenomenon of asphalt, the modifying effect of modifiers on asphalt, the aging and regeneration of asphalt and the interface interaction between asphalt and aggregates were discussed. The MD simulation method can forecast the characteristics of asphalt materials, such as the mechanical properties, low-temperature properties, anti-aging properties, self-healing properties of base asphalt, the compatibility between base asphalt and modifier, and the mechanical and adhesion properties of asphalt-aggregate interfaces, which bridged the gap between macroscopic and microscopic behaviors and offered a prescription for the widespread use of MD simulation. However, MD simulation in the asphalt system needed to be improved in areas such as model construction, force field optimization and model validation because the molecular dynamics simulation only focused on the physical interaction between asphalt materials and modifiers. Furthermore, the application of molecular dynamics in the asphalt mixture was currently only limited to the study of the interface between the asphalt and aggregates, and thus it was recommended to combine the finite element simulation and other simulation methods to investigate the asphalt mixture. The final part of the article provided an outlook on the future direction of MD simulation in asphalt systems. In the future, the MD method needed to be used to study the high-temperature rheological properties of asphalt, the simulation of the interface between asphalt and modifiers, and the interaction between various modifiers and asphalt. In addition, it was necessary to investigate the effect of multiple factors (such as crack width, modifier, temperature and rejuvenator) on the self-healing properties of asphalt. In order to investigate the chemical interactions between asphalt and modifiers, it was recommended to combine it with other simulation methods such as quantum mechanics. In the case of asphalt mixture, it was advised to combine it with simulation methods such as finite elements to study the properties of asphalt mixture.

Key words: asphalt, molecular simulation, molecular dynamics (MD), kinetic modeling, asphalt-aggregate interface

中图分类号:

U416.217

谢娟, 贺文, 赵勖丞, 李帅辉, 卢真真, 丁哲宇. 分子动力学模拟在沥青体系中的应用研究进展[J]. 化工进展, 2024, 43(8): 4432-4449.

XIE Juan, HE Wen, ZHAO Xucheng, LI Shuaihui, LU Zhenzhen, DING Zheyu. Research progress on the application of molecular dynamics simulation in asphalt systems[J]. Chemical Industry and Engineering Progress, 2024, 43(8): 4432-4449.

图/表 25

图 1 沥青材料的多尺度

图2 分子动力学在沥青材料中的研究现状

图3 沥青三组分分子结构图[39]

图4 沥青分子的四组分分子构型[22]

表1 AAA-1、AAK-1和AAM-1基质沥青模型[11]

沥青四组分	分子	分子化学式	分子量 /g·mol^-1	分子数
沥青四组分	分子	分子化学式	分子量 /g·mol^-1	AAA-1	AAK-1	AAM-1
沥青质	As-1	C₄₂H₅₄O	574.893	3	3	1
	As-2	C₆₆H₈₁N	888.381	2	2	1
	As-3	C₅₁H₆₂S	707.117	3	3	1
饱和分	Sa-1	C₃₀H₆₂	422.826	4	2	1
饱和分	Sa-2	C₃₅H₆₂	482.881	4	2	1
芳香分	Ar-1	C₃₅H₄₄	464.737	11	10	20
芳香分	Ar-2	C₃₀H₄₆	406.698	13	10	21
胶质	Re-1	C₄₀H₅₉N	553.919	4	4	10
	Re-2	C₄₀H₆₀S	572.980	4	4	10
	Re-3	C₁₈H₁₀S₂	290.398	15	12	4
	Re-4	C₃₆H₅₇N	503.859	4	4	10
	Re-5	C₂₉H₅₀O	414.718	5	4	10

图5 Li和Greenfield[11]提出的四组分12分子沥青分子模型

图6 沥青模型验证参数

图7 沥青分子径向分布函数图[9]（1Å=0.1nm）

图8 纳米ZnO/SBS改性沥青物理模量[59]

图9 沥青自愈合过程[21]

图10 不同程度老化沥青模型再生剂扩散系数比较[70]

图11 老化沥青官能团的形成 [6]

表2 基质沥青及改性沥青紫外老化前后的内聚能密度及力学参数[72]

沥青	老化时间/h	内聚能密度 /J·mol^-3	弹性模量E/GPa	体积模量K/GPa	剪切模量G/GPa
基质沥青	0	322.3	2.478	4.419	0.776
	12	386.5	3.879	5.639	0.897
改性沥青	0	432.6	3.909	6.087	1.032
	12	486.3	4.901	6.897	1.111

图12 AAA-1沥青模型的比体积与温度关系图[47]

图13 不同沥青芳香分、树脂和沥青质的芳香碳质量分数[76]

图14 生物油代表性分子模型[87]

图15 不同掺量生物沥青与集料界面能[88]

图16 集料模型

图17 沥青与集料间力学行为

图18 MD模拟过程中界面的拉伸应力-位移曲线[91]

图19 沥青/集料界面模型[49]

图20 沥青与不同集料界面能[49]

图21 沥青-石英模型黏附强度随含水率和温度的变化[96]

图22 沥青/水分子/集料三层界面

图23 动态水压浸透沥青膜[102]

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分子动力学模拟在沥青体系中的应用研究进展

Research progress on the application of molecular dynamics simulation in asphalt systems

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