基于分子模拟的增塑剂对沥青再生机理研究

doi:10.11896/cldb.24060193

材料导报

2025, Vol. 39

Issue (18): 24060193-9 https://doi.org/10.11896/cldb.24060193

无机非金属及其复合材料

基于分子模拟的增塑剂对沥青再生机理研究

高英力^1,2,*, 王蒴^1,2, 朱俊材^1,3, 李岳林^1,2, 田维伟^1,4, 詹明涛^1,4, 黄河¹

1 长沙理工大学交通运输工程学院,长沙 410114
2 湖南省碳中和道路新材料工程技术研究中心,长沙 411104
3 内蒙古自治区交通运输科学发展研究院,呼和浩特 010060
4 湖南省公路物资有限公司,长沙 410024

Study on the Regeneration Mechanism of Plasticizers on Asphalt Based on Molecular Simulation

GAO Yingli^1,2,*, WANG Shuo^1,2, ZHU Juncai^1,3, LI Yuelin^1,2, TIAN Weiwei^1,4, ZHAN Mingtao^1,4, HUANG He¹

1 School of Traffic and Transportation Engineering, Changsha University of Science & Technology, Changsha 410114, China
2 Hunan Provincial Engineering Technology Research Center for Novel and Carbon Neutral Road Material, Changsha 410114, China
3 Inner Mongolia Autonomous Region Transportation Science Development Institute, Hohhot 010051, China
4 Hunan Highway Materials Co., Ltd., Changsha 410024, China

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摘要为探究不同增塑剂对老化沥青性能恢复效果及再生机制的差异,选用己二酸二辛酯(DOA)、邻苯二甲酸二辛酯(DOP)、乙酰柠檬酸三正丁酯(ATBC)、偏苯三酸三辛酯(TOTM)四种增塑剂分别对老化沥青进行再生。评价不同增塑剂对老化沥青高低温性能的影响;分析再生过程中沥青化学结构特性;采用分子动力学模拟技术(MD)计算老化沥青再生前后电偶极矩、内聚能密度、扩散系数等参数,从分子层面对不同增塑剂的再生机制进行探讨。试验结果表明,3%的增塑剂掺量可以使老化沥青的低温性能恢复到原样沥青水平,其中DOA效果最显著,ATBC最弱;对高温性能产生负面影响,但再生后仍优于基质沥青;FTIR测试表明增塑剂与老化沥青为物理共混;MD模拟表明,增塑剂与老化沥青相容性良好,掺入后降低沥青的内聚能密度,并与沥青分子相互作用,促进沥青四组分的扩散尤其是胶质和沥青质的分散。其中DOA扩散能力强,与沥青共混后,通过削弱大分子间的相互作用,阻碍沥青质和胶质聚集来实现再生。而ATBC与老化沥青相容性相对较差,分子迁移率低,较小的电偶极矩难以影响沥青分子间的范德华力,以补充轻质组分为主,再生效果较弱。TOTM和DOP的再生效果介于两者之间。为增塑剂在沥青再生方面的应用提供了理论依据。

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关键词: 增塑剂老化沥青再生机理分子动力学

Abstract: To investigate the difference of the recovery effect and regeneration mechanism of different plasticizers on aging asphalt, four plasticizers, dioctyl adipate (DOA), dioctyl phthalate (DOP), acetyl tributyl citrate (ATBC) and trioctyl trimellitate (TOTM), were used to regenerate aged asphalt. The effects of different plasticizers on the high and low temperature performance of aged asphalt were evaluated. The chemical structure characteristics of asphalt in the regeneration process were analyzed. Molecular dynamics simulation (MD) was used to calculate the electric dipole moment, cohesive energy density and diffusion coefficient of aged asphalt before and after regeneration, and the regeneration mechanism of different plasticizers was discussed from the molecular level. The test results show that 3% plasticizer content can restore the low-temperature performance of aged asphalt to the level oforiginal asphalt, among which DOA has the most significant effect and ATBC has the weakest effect. It has a negative impact on its high-temperature performance, but it is still better than the original asphalt after regeneration. FTIR test showed that plasticizer and aged asphalt were physically blended. MD simulation shows that the plasticizer has good compatibility with aged asphalt. The addition of plasticizer reduces the cohesive energy density of asphalt and interacts with asphalt molecules to promote the diffusion of four components of asphalt, especially the dispersion of resin and asphaltene. Among them, DOA has a strong diffusion ability. After blending with asphalt, it can achieve regeneration by weakening the interaction between macromolecules and hindering the aggregation of asphaltenes and resins. However, ATBC has relatively poor compatibility with aged asphalt, low molecular mobility, and small electric dipole moment, which is difficult to affect the van der Waals force between asphalt molecules, and the light component is mainly added, resulting in weak regeneration effect. The regeneration effect of TOTM and DOP is between the two. It provides a theoretical basis for the application of plasticizer in asphalt regeneration.

Key words: plasticizer aged asphalt regeneration mechanism molecular dynamics

出版日期: 2025-09-25 发布日期: 2025-09-11

ZTFLH:

U414

基金资助: 国家自然科学基金(52278239;52308234;52209154);湖南省科技厅重点研发项目(2022JJ30042;2023JJ30040);湖南省自然资源厅科研基金(2022G07)

通讯作者: *高英力,博士研究生导师。目前主要从事工业固体废弃物综合利用、道路结构新材料的研发及应用等方面的研究工作。yingligao509@126.com

引用本文:

高英力, 王蒴, 朱俊材, 李岳林, 田维伟, 詹明涛, 黄河. 基于分子模拟的增塑剂对沥青再生机理研究[J]. 材料导报, 2025, 39(18): 24060193-9.
GAO Yingli, WANG Shuo, ZHU Juncai, LI Yuelin, TIAN Weiwei, ZHAN Mingtao, HUANG He. Study on the Regeneration Mechanism of Plasticizers on Asphalt Based on Molecular Simulation. Materials Reports, 2025, 39(18): 24060193-9.

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https://www.mater-rep.com/CN/10.11896/cldb.24060193 或 https://www.mater-rep.com/CN/Y2025/V39/I18/24060193

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