微观尺度下生物再生剂−沥青的融合扩散特性

汤文; 李悦; 郭颖君; 吕悦晶

doi:10.12299/jsues.21-0190

微观尺度下生物再生剂−沥青的融合扩散特性

doi: 10.12299/jsues.21-0190

武汉科技大学　汽车与交通工程学院，武汉 430065

基金项目: 国家自然科学基金资助（51508428）; 青海省重点研发与转化计划项目科技援青合作专项资助（2021-QY-207）

详细信息

作者简介:
汤文：汤　文（1982−），男，副教授，博士，研究方向为道路工程材料. E-mail: tangwen@wust.edu.cn

中图分类号: U416.217
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- 被引次数: 0
出版历程
- 收稿日期: 2021-09-18
- 刊出日期: 2022-09-26

Study on fusion diffusion characteristics of bio-based rejuvenator-asphalt at micro scale

College of Automobile and Traffic Engineering, Wuhan University of Science and Technology, Wuhan 430065, China

摘要

摘要:
运用分子动力学方法构建生物再生剂−沥青模型，通过微观模拟探究再生剂−沥青的融合扩散行为. 首先采用FTIR试验结合SARA模型确定老化前后的12种沥青分子结构，选用动物废弃物生物再生剂的主要成分类固醇和羧酸，建立沥青−再生剂的扩散体系分子动力学模型. 采用密度、相容性指标验证分子动力学模型的可靠性，分析不同温度、老化状态下生物再生剂在基质沥青与老化沥青中的融合扩散行为. 结果表明：生物再生剂在老化沥青中的扩散系数高于在基质沥青中的扩散系数；在相同温度下类固醇的扩散性能优于羧酸；两种生物再生剂的扩散系数随着温度升高而升高，高温条件下体系动能更大，使体系分子更容易摆脱分子力的约束.
- 老化沥青 /
- 分子动力学 /
- 生物再生剂 /
- 扩散系数 /
- 温度
Abstract:
The molecular dynamics method was used to construct the bio-based rejuvenator-asphalt model, and the fusion diffusion behavior of bio-based rejuvenator-asphalt was investigated by microscopic simulation. Firstly, the FTIR test combined with the SARA model was used to determine the molecular structure of 12 kinds of asphalt before and after aging. And the main components of animal waste bio-based rejuvenators including steroids and carboxylic acids were selected to establish the molecular dynamics model of the asphalt-rejuvenator diffusion system. Furthermore, the density and compatibility index were used to verify the reliability of the molecular dynamics model, and the fusion diffusion behavior of bio-based rejuvenator in virgin asphalt and aged asphalt were analyzed under different temperatures and aging conditions . The results show that the diffusion coefficients of bio-based rejuvenator in aged asphalt is higher than that in virgin asphalt. The diffusion performance of steroids is better than carboxylic acids at the same temperature. The diffusion coefficients of two bio-based rejuvenators increase with the increase of temperature, since the greater kinetic energy at high temperature makes it easier for the system molecules to get rid of the constraint of molecular force.
- aged asphalt /
- molecular dynamics /
- bio-based rejuvenator /
- diffusion coefficient /
- temperature

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图 1 沥青老化前后红外光谱图

Figure 1. Infrared spectrum of asphalt before and after aging

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图 2 沥青吸氧老化反应

Figure 2. Oxygen absorption in asphalt aging

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图 3 老化沥青12分子结构

Figure 3. 12 molecular structures of aged asphalt

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图 4 羧酸和类固醇分子结构

Figure 4. Molecular structures of carboxylic acid and steroid

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图 5 生物再生剂–沥青扩散模型

Figure 5. Bio-based rejuvenator- asphalt diffusion model

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图 6 老化沥青–R1体系

Figure 6. Aging asphalt - R1 System

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图 7 NPT系综中晶胞密度随时间变化

Figure 7. Change of cell density in NPT ensemble with time

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图 8 不同体系的均方位移曲线

Figure 8. MSD curves of different systems

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图 9 不同温度下各体系均方位移曲线

Figure 9. MSD curves of each system at different temperatures

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表 1 沥青老化前后性能指标

Table 1. Performance indexes of asphalt before and after aging

样品	针入度/ 0.1 mm	软化点/ °C	延度/ cm
基质沥青	66	46.0	122.0
老化沥青	25	65.0	34.5

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表 2 沥青模型的分子组成

Table 2. Molecular compositions of asphalt model

组分	分子	老化前			老化后
组分	分子	分子式	分子数量	质量分数/%	分子式	分子数量	质量分数/%
饱和分	Squalane	C₃₀H₆₂	7	15.9	C₃₀H₆₂	6	14.9
饱和分	Hopane	C₃₅H₆₂	7	15.9	C₃₅H₆₂	7	14.9
芳香分	PHPN	C₃₅H₄₄	18	42.3	C₃₅H₃₆O₄	13	33.3
芳香分	DOCHN	C₃₀H₄₆	21	42.3	C₃₀H₄₂O₂	15	33.3
胶质	Quinolinohopane	C₄₀H₅₉N	2	25.9	C₄₀H₅₅NO₂	2	30.2
	Thioisorenieratane	C₄₀H₆₀S	2		C₄₀H₅₆O₃S	2
	Benzobisbenzothiophene	C₁₈H₁₀S₂	3		C₁₈H₁₀O₂S₂	4
	Pyridinohopane	C₃₆H₅₇N	2		C₃₆H₅₃NO₂	2
	Trimethylbenzene-oxane	C₂₉H₅₀O	15		C₂₉H₄₈O₂	17
沥青质	Asphaltene-phenol	C₄₂H₅₄O	3	15.9	C₄₂H₄₆O₅	4	21.6
	Asphaltene-pyrrole	C₆₆H₈₁N	2		C₆₆H₆₇NO₇	3
	Asphaltene-thiophene	C₅₁H₆₂S	4		C₅₁H₅₄O₅S	4

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表 3 沥青的内聚能密度和溶解度参数

Table 3. Cohesive energy density and solubility parameter of asphalt

范德华力/ （J•cm⁻³）^0.5	库仑静电力/ （J•cm⁻³）^0.5	CED/ （10⁸J•cm⁻³）	模拟值/ （J•m⁻³）^0.5	试验值/ （J•cm⁻³）^0.5
18.40	1.22	3.40	18.44	13.30~22.50

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表 4 生物再生剂在不同温度下的扩散系数

Table 4. Diffusion coefficient of bio-based rejuvenator at different temperatures （10⁻¹⁰m²• s⁻¹）

扩散体系	温度/K
扩散体系	253	298	358	418
老化沥青-R1	0.70	0.78	1.17	3.00
老化沥青-R2	1.07	1.10	1.67	4.00
基质沥青-R1	0.53	0.75	1.50	1.67
基质沥青-R2	0.65	0.93	1.83	2.33

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