Molecular simulation of self-healing behavior of asphalt under different crack damage and healing temperature

doi:10.16085/j.issn.1000-6613.2022-1520

Chemical Industry and Engineering Progress ›› 2023, Vol. 42 ›› Issue (6): 3147-3156.DOI: 10.16085/j.issn.1000-6613.2022-1520

• Materials science and technology • Previous Articles Next Articles

Molecular simulation of self-healing behavior of asphalt under different crack damage and healing temperature

ZHAO Yi¹^,²(), YANG Zhen³, ZHANG Xinwei⁴, WANG Gang⁴, YANG Xuan⁵

^1.National & Local Joint Engineering Laboratory of Traffic Civil Engineering Materials, Chongqing Jiaotong University, Chongqing 400074, China
^2.School of Materials Science and Engineering, Chongqing Jiaotong University, Chongqing 400074, China
^3.School of Civil Engineering, Chongqing Jiaotong University, Chongqing 400074, China
^4.CSCEC Road and Bridge Group Co. , Ltd. , Shijiazhuang 050001, Hebei, China
^5.School of Transportation Science and Engineering, Harbin Institute of Technology, Harbin 150090, Heilongjiang, China

Received:2022-08-17 Revised:2022-09-29 Online:2023-06-29 Published:2023-06-25
Contact: ZHAO Yi

不同裂缝损伤和愈合温度条件下沥青自愈合行为的分子模拟

赵毅¹^,²(), 杨臻³, 张新为⁴, 王刚⁴, 杨旋⁵

^1.重庆交通大学交通土建工程材料国家地方联合工程实验室，重庆 400074
^2.重庆交通大学材料科学与工程学院，重庆 400074
^3.重庆交通大学土木工程学院，重庆 400074
^4.中建路桥集团有限公司，河北石家庄 050001
^5.哈尔滨工业大学交通科学与工程学院，黑龙江哈尔滨 150090

通讯作者: 赵毅
作者简介:赵毅（1980—），男，教授，硕士生导师，研究方向为高性能沥青材料。E-mail：1585513635@qq.com。
基金资助:
重庆市研究生联合培养基地建设项目(JDLHPYJD2021011);重庆交通大学交通土建工程材料国家地方联合工程实验室开放基金(LHSYS-2021-002);河北省交通运输厅科技项目(QC2018-3)

Abstract

Abstract:

In order to study the self-healing behavior of asphalt under different crack damage and healing temperatures, a molecular model of asphalt was constructed by molecular dynamics (MD) method to simulate the self-healing behavior of 70^# matrix asphalt under the conditions of temperature 313—333K and crack width 10—50Å. The rationality of the asphalt molecular model was verified from the density of asphalt molecular model, radial distribution function, glass transition temperature, cohesive energy density and solubility parameters. The self-healing ability of asphalt molecular model was evaluated qualitatively (density and mean square displacement) and quantitatively (diffusion coefficient, cohesive energy density and free volume fraction). The results showed that when the self-healing temperature was 313—333K, the cohesive energy density of the healing models with different crack widths fluctuated in the range of 0.2%—3%, indicating that the self-healing of asphalt molecules was insensitive to the temperature change in this temperature range. When the crack width of asphalt molecular model was 30Å, the healing process of the model was obvious and the healing effect was also the best. It was recommended to use 30Å as the crack width of 70^# matrix asphalt healing model.

Key words: asphalt, molecular simulation, kinetic modeling, diffusion, cohesive energy density

摘要：

为研究在不同裂缝损伤和愈合温度条件下沥青的自愈合行为，通过分子动力学（MD）方法构建沥青分子模型，模拟70^#基质沥青在温度313~333K、裂缝宽度10~50Å（1Å=0.1nm）条件下的自愈合行为，从沥青分子模型的密度、径向分布函数、玻璃化转变温度、内聚能密度以及溶解度参数验证了沥青分子模型的合理性；从定性（密度、均方位移）和定量（扩散系数、内聚能密度和自由体积分数）两个方面评价了沥青分子模型的自愈合性能。结果表明，自愈合温度为313~333K时，不同裂缝宽度的愈合模型内聚能密度波动范围在0.2%~3%，表明沥青分子的自愈合对该温度区间的温度变化不敏感；沥青分子模型裂缝宽度为30Å时，模型的愈合过程明显，且愈合效果也最好，推荐采用30Å作为70^#基质沥青愈合模型的裂缝宽度。

关键词: 沥青, 分子模拟, 动力学模型, 扩散, 内聚能密度

CLC Number:

U416.21

ZHAO Yi, YANG Zhen, ZHANG Xinwei, WANG Gang, YANG Xuan. Molecular simulation of self-healing behavior of asphalt under different crack damage and healing temperature[J]. Chemical Industry and Engineering Progress, 2023, 42(6): 3147-3156.

赵毅, 杨臻, 张新为, 王刚, 杨旋. 不同裂缝损伤和愈合温度条件下沥青自愈合行为的分子模拟[J]. 化工进展, 2023, 42(6): 3147-3156.

Figures/Tables 14

References 38

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项目	针入度（25℃、100g、5s）/0.1mm	延度（5cm/min、15℃）/cm	软化点/℃
70^#基质沥青	65	130	49
技术标准	60~80	>100	≥ 45

项目	针入度（25℃、100g、5s）/0.1mm	延度（5cm/min、15℃）/cm	软化点/℃
70^#基质沥青	65	130	49
技术标准	60~80	>100	≥ 45

项目	组分含量/%
项目	胶质R	沥青质A_s	芳香分A_r	饱和分S
70^#基质沥青	37.71	22.40	22.39	17.50
技术要求	31~55	>10	21~47	12~27

项目	组分含量/%
项目	胶质R	沥青质A_s	芳香分A_r	饱和分S
70^#基质沥青	37.71	22.40	22.39	17.50
技术要求	31~55	>10	21~47	12~27

组分	分子	分子名称	分子式	分子量	原子数	代码
胶质	胶质A	Pyridinonhopane	C₃₆H₅₇N	503.8	94	a
	胶质B	Quinolinohopane	C₄₀H₅₉N	553.9	100	b
	胶质C	Trimethylbenzeneoxane	C₂₉H₅₀O	414.7	80	c
	胶质D	Benzobisbenzothiophene	C₁₈H₁₀S₂	290.4	30	d
	胶质E	Thioisorenieratane	C₄₀H₆₀S	573.0	101	e
沥青质	沥青质A	Asphaltene-phenol	C₄₂H₅₄O	574.9	97	f
	沥青质B	Asphaltene-pyrrole	C₆₆H₈₁N	888.4	148	g
	沥青质C	Asphaltene-thiophene	C₅₁H₆₂S	707.1	114	h
芳香分	芳香分A	PHPN	C₃₅H₄₄	464.7	79	i
芳香分	芳香分B	DOCHN	C₃₀H₄₆	406.7	76	j
饱和分	饱和分A	Squalane	C₃₀H₆₂	422.8	92	k
饱和分	饱和分B	Hopane	C₃₅H₆₂	482.9	97	l

Molecular simulation of self-healing behavior of asphalt under different crack damage and healing temperature

不同裂缝损伤和愈合温度条件下沥青自愈合行为的分子模拟

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Figures/Tables 14

References 38

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组分	分子	分子量	原子数	模型分子数	质量分数/%	模型原子数	模型比例/%
胶质	A	503.9	94	9	7.80	846	37.51
	B	533.9	100	9	8.54	900
	C	414.7	80	10	6.39	800
	D	290.4	30	10	4.97	300
	E	573	101	10	9.81	1010
沥青质	A	574.9	97	6	5.91	582	22.31
	B	888.4	148	6	9.13	888
	C	707.1	114	6	7.27	684
芳香分	A	464.7	79	15	11.94	1185	22.39
芳香分	B	406.7	76	15	10.45	1140	22.39
饱和分	A	422.8	92	12	8.69	1104	17.79
饱和分	B	482.9	97	11	9.10	1067	17.79
总和	—	—	—	119	100	10506	100

裂缝宽度/Å	温度/K	自由体积	原子占用体积	FFV/%
10	313	77267.19	125801.34	38.05
	323	77247.33	125769.34	38.05
	333	78227.10	125807.38	38.34
30	313	75845.83	125785.55	37.62
	323	78112.28	125814.18	38.30
	333	78929.77	125797.60	38.55
50	313	73915.30	125800.50	37.01
	323	75050.53	125767.53	37.37
	333	75810.68	125808.70	37.60
70^#（单晶胞）	—	54694.88	62944.17	46.49

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沥青种类	CED/J·cm^-3	SP/(J·cm^-3)^1/2
70^#基质沥青	254	15.9
参考值	234~529	13.3~22.5^[33-34]

沥青种类	CED/J·cm^-3	SP/(J·cm^-3)^1/2
70^#基质沥青	254	15.9
参考值	234~529	13.3~22.5^[33-34]