基于分子模拟的增塑剂对沥青再生机理研究

doi:10.11896/cldb.24060193

Abstract
Figure/Table
References
Related Citation (15)

Download:

Full Text ( PDF ) (26169KB)
Export: BibTeX | EndNote (RIS)

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

Published: 25 September 2025 Online: 2025-09-11

CLC number:

U414

	Service
	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	GAO Yingli
	WANG Shuo
	ZHU Juncai
	LI Yuelin
	TIAN Weiwei
	ZHAN Mingtao
	HUANG He

Cite this article:

GAO Yingli,WANG Shuo,ZHU Juncai, et al. Study on the Regeneration Mechanism of Plasticizers on Asphalt Based on Molecular Simulation[J]. Materials Reports, 2025, 39(18): 24060193-9.

URL:

https://www.mater-rep.com/EN/10.11896/cldb.24060193 OR https://www.mater-rep.com/EN/Y2025/V39/I18/24060193

1 Joni H H, Al-Rubaee R H A, Al-zerkani M A. Case Studies in Construction Materials, 2019, 11, e00279.
2 Xiao FP, Xu L, Zhao Z F, et al. Sustainable Materials and Technologies, 2023, 37, e00697.
3 Nazzal M D, Mogawer W, Austerman A, et al. Construction and Building Materials, 2015, 101, 50.
4 Zhu H R, Xu G, Gong M H, et al. Construction and Building Materials, 2017, 147, 117.
5 Zhang X T, Chen M Z, Zhao Y H, et al. Construction and Building Materials, 2022, 361, 129522.
6 Shao Y, Qiao D, Chen X Q, et al. Construction and Building Materials, 2022, 350, 128853.
7 Liu Z M, Li S, Wang Y D. Journal of Cleaner Production, 2022, 330, 129844.
8 Li B, Han J, Nan X L, Li X L, et al. Case Studies in Construction Materials, 2023(18), e01853.
9 Fu Z, Shi K, Ma F, Song R M, et al. International Journal of pavement engineering, 2022, 23(8), 2644.
10 Fu Z, Shen W Q, Kong Z F, et al. Journal of Zhengzhou University (Engineering Science), 2017, 38(3), 15.
11 Ji J, Yuan Z K, Wei J M, et al. Journal of China University of Petroleum (Natural Science Edition), 2019, 43(4), 166.
12 Zhang F, Hu C B. Journal of Thermal Analysis and Calorimetry, 2015, 121, 651.
13 Song R M, Sha A M, Shi K, et al. Construction and Building Materials, 2021(309), 125158.
14 He Z Y, Jiang B, Tan Y W, et al. Applied chemical industry, 2022, 51(1), 39 (in Chinese).
何兆益, 蒋斌, 谭洋伟等. 应用化工, 2022, 51(1), 39.
15 Ma F, Hou R H, Fu Z, et al. Highway, 2018, 63(9), 237 (in Chinese).
马峰, 侯仁辉, 傅珍. 公路, 2018, 63(9), 237.
16 Li C, Ma F, Fu Z, et al. Construction and Building Materials, 2022(318), 126039.
17 Wang F C. Science Technology and Engineering, 2022, 22(5), 2002 (in Chinese).
王枫成. 科学技术与工程, 2022, 22(5), 2002.
18 Ma S K, Zhang H T, Gu YC, et al. Case Studies in Construction Materials, 2023, 18, e02031.
19 Du B, Li R, Guo F C, et al. Journal of Materials in Civil Engineering, 2023, 35(12), 04023461.
20 Wang Q M, Ye Q S, Luo J H, et al. Materials, 2022, 15, 3197.
21 Zhang X F, Zhu J C, Wu C F, et al. Materials, 2020, 13, 1123.
22 Sun C J, Li H Y, Wang F, et al. Hans Journal of Civil Engineering, 2019, 8(7), 1153.
23 Cao W. Materials & Design, 2023, 226, 111677.
24 Cao W, Li X Y. Polymers, 2022, 14, 4624.
25 Rajib A I, Samieadel A, Zalghout A, et al. Road Materials and Pavement Design, 2022, 23(2), 358.
26 Du J G, Jin Y Y, Hou S G, et al. Case Studies in Construction Materials, 2023, 18, e02007.
27 Ding H Y, Wang H N, Qu X, et al. Journal of Cleaner Production, 2021, 299, 126927.
28 Bao C H, Zheng C F, Xu Y, et al. Journal of Cleaner Production, 2023, 405, 136970.
29 Yan S A, Zhou C J, Zhang J, et al. Journal of Traffic and Transportation Engineering (English Edition), 2022, (9)5, 795.
30 Chen Z X, Pei J Z, Li R, et al. Construction and Building Materials, 2018, 189, 695.
31 Behnood A, Olek J. Construction and Building Materials, 2017, 151, 464.
32 Liang P, Liang M, Fan W Y, et al. Construction and Building Materials, 2017, 139, 183.
33 Derek D. L, Michael L. Greenfield. Fuel, 2014, 115, 347.
34 Wang L, Zhang Q, Feng L. Journal of Building Materials, 2020, 23(6), 1458(in Chinese).
王岚, 张琪, 冯蕾. 建筑材料学报, 2020, 23(6), 1458.
35 Yao H, Dai Q L, You Z p. Construction and Building Materials, 2015, 101, 1078.
36 Wang J J. Theoretical Investigation on the Action Mechanism of Warm Mix Asphalt based on Molecular Dynamics Simulation. Master's Thesis, Shandong Jianzhu University, China, 2024 (in Chinese).
王俊捷. 基于分子模拟的温拌沥青机理研究. 硕士学位论文,山东建筑大学, 2024.
37 Li G N, Tan Y Q. Fuel, 2022,308, 122037.
38 Wang J Q, Li Q, Lu Y, et al. Construction and Building Materials, 2022, 343, 128043.
39 Yu R E, Wang Q, Wang W, et al. Materials & Design, 2021, 209, 109994.
40 Tang Y J, Fu Z, Ma F, et al. International Journal of Pavement Engineering, 2023, 24(1), 2211212.
41 Ren S S, Liu X Y, Lin P, et al. Fuel, 2022, 324, 124550.
42 Zhan Y Q, Wu H, Song W M, et al. Coatings, 2022, 12, 403.
43 Chen S Q, Yang Q, Qiu X, et al. Buildings, 2023, 13, 862.