Journal of Jilin University(Engineering and Technology Edition) ›› 2023, Vol. 53 ›› Issue (1): 197-209.doi: 10.13229/j.cnki.jdxbgxb20221145

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Molecular dynamics‒based stability of biomass prime coat oil

Shuang SHI(),Lan-qin LIN,Tao MA(),Lin-hao GU,Yan-ning ZHANG   

  1. College of Transportation，Southeast University，Nanjing 211189，China
  • Received:2022-10-25 Online:2023-01-01 Published:2023-07-23
  • Contact: Tao MA E-mail:shishuang@seu.edu.cn;matao@seu.edu.cn

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Abstract:

To investigate the effect of different emulsifier contents on the stability performance of biomass emulsified asphalt， three types of emulsified asphalt with 1%， 3% and 5% anionic emulsifiers were prepared and analyzed by molecular dynamics simulation and macroscopic experiments. Firstly， the Molecular Simulation Software （Material Studio， MS） was used to construct a model of biomass emulsified asphalt with different emulsifier contents and the microscopic mechanism of the emulsifier was analyzed to improve the stability of the emulsified asphalt by the radial distribution function， interaction energy， interfacial layer thickness and solubility parameters of the emulsified asphalt system with different emulsifier contents. The results were validated by macro and micro tests including storage stability， particle size determination and infrared spectroscopy. The results show that at low emulsifier content， the emulsifier can reduce the interfacial tension between the oil-water interface and expand the transition region between the two phases （interfacial layer thickness）， which will prevent interparticle agglomeration and reduce the emulsion particle size， thus reducing the settling rate and ensuring the stability of the emulsion. When the emulsifier content is further increased beyond the critical micelle concentration， the emulsifiers will agglomerate with each other and show larger peaks in the radial distribution function， and the phenomenon of emulsifier agglomeration will appear in the five-day storage stability test， resulting in a corresponding decrease in the proximity of the infrared absorption peak area ratio in the same wavelength band of the upper and lower layers of the biomass emulsified asphalt， and the emulsion stability decreases instead.

Key words: road engineering, stability, molecular dynamic, bio-oil emulsified asphalt, particle size, infrared analysis

CLC Number: 

  • A414

Table 1

Conventional indexes of base asphalt"

测试项目

25 ℃针入度

/0.1 mm

25 ℃延度

/cm

软化点/℃

60 ℃布氏黏度

/（Pa·s）

测试结果63.7>10047203
指标要求60~80>100>46>160
测试方法GB/ T0606-2011GB/ T0605-2011GB/ T0606-2011

GB/

T0625-

2011

Table 2

Model parameters of 12-component base asphalt"

组 分分子式添加分子数

模型组分

/%

实际组分

/%

比例误差

/%

沥青质酚C42 H54 O113.0812.440.64
吡咯C66 H81 N1
噻吩C51 H62 S1
胶质喹啉磷C40 H59 N226.7826.620.16
硫异戊?二烯C40 H60 S1
苯并二?苯并噻吩C18 H10 S23
吡啶酚C36 H57 N2
三甲基?苯氧烷C29 H50 O2
芳香酚过氢萘C35 H441444.1244.620.50
二辛基?环己烷?萘C30 H462
饱和酚角鲨烷C30 H62416.0216.320.30
霍烷C35 H622

Table 3

Molecular parameters of other components of bio-oil emulsified asphalt"

组分分子式分子量/（g·mol?1）添加分子数与沥青比例
乳化剂

1%

3%

5%

C18H29O3NaS348.5

1

3

5

2.6

6.3

10.5

水

1%

3%

5%

H2O18.0

904

867

826

97.3

94.1

89.6

生物质油

软脂酸

亚麻酸

油酸

硬脂酸

C16 H32 O2

C18 H32 O2

C18 H34 O2

C18 H36 O2

256.4

280.5

282.5

284.5

1

2

2

1

9.1

Fig.1

Composition diagram of bio-oil emulsified asphalt model"

Fig.2

Density of bio-oil emulsified asphalt"

Table 4

Molecular model density and measured value of emulsified asphalt at 298 K"

乳化剂掺量/%密度/（g·cm-3）误差/%
模拟值测量值

1

3

5

0.972

0.964

0.977

0.994

0.989

0.993

2.2

2.5

1.6

Fig.3

Atomic radial distribution function of emulsified asphalt model"

Fig.4

Radial distribution function of emulsified asphalt with different emulsifier contents"

Fig.5

Agglomeration of emulsifier with 5% emulsifier content"

Fig. 6

Interaction energy of emulsified asphalt with different emulsifier contents"

Fig. 7

Concentration distribution of each component of bio-oil emulsified asphalt along Z-axis"

Table 5

Values of cohesive energy density and solubility parameters of each component of bio-oil emulsified asphalt with different amounts of emulsifier"

成分参数乳化剂掺量
1%3%5%
乳化剂溶液

CED

/（J·cm3）

105110421059
溶解度参数/（J·cm3）?32.4232.2832.54
生物质沥青

CED

/（J·cm3）

162.1152.3158.3
溶解度参数/（J·cm3）?12.7312.3412.58
溶解度参数差值19.6919.9419.96

Fig.8

Hydrogen bonds between molecules of bio-oil emulsified asphalt"

Fig.9

Effect of emulsifier dosing on storage stability performance of biomass emulsified asphalt"

Table 6

Particle size of bio-oil emulsified asphalt with different emulsifier contents"

材料乳化剂掺量
1%3%5%
D101.7131.5851.663
D201.9961.7811.956
D302.2231.9452.182
D402.4372.1012.389
D502.6532.2632.593
D602.8932.4452.812
D703.182.6613.06
D803.562.953.39
D904.233.423.9
体积平均粒径2.8672.4062.72
粒径跨度0.9480.8100.862

Fig.10

Particle size distribution of bio-oil emulsified asphalt containing three emulsifiers"

Fig.11

Particle size indexes of bio-oil emulsified asphalt with different emulsifier contents"

Fig.12

Infrared spectra of bio-oil emulsified asphalt at different layers with different emulsifier content"

Table 7

Infrared characteristic peak area of evaporation residue of bio-oil emulsified asphalt with different emulsifier content"

实验组波数（cm-1）
294828491455137511511124628

上层-1%

下层-1%

差值/%

694.08

709.94

2.29

429.37

462.41

7.69

776.77

781.80

0.65

135.20

155.14

14.75

25.58

25.46

-0.44

15.79

14.10

-10.72

6.666

5.687

-14.69

上层-3%

下层-3%

差值/%

673.85

695.61

3.23

402.91

397.10

-1.44

723.20

749.34

3.61

119.53

117.21

-1.95

31.00

32.03

3.33

31.77

31.47

-0.93

53.324

54.202

1.65

上层-5%

下层-5%

差值/%

645.053

647.668

0.41

430.310

439.435

2.12

787.90

804.69

2.13

130.04

139.37

7.17

88.333

47.091

-46.69

63.055

36.106

-42.74

54.509

72.863

33.67

Table 8

Proportion of emulsifier characteristic peak area in upper and lower branch tubes of storage stabilized tubes"

实验组乳化剂特征峰面积占基质沥青特征峰面积比值/%差值/%

上层-1%

下层-1%

2.31

2.15

0.16

上层-3%

下层-3%

6.05

6.01

0.04

上层-5%

下层-5%

10.31

7.68

2.63
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