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Frontiers of Structural and Civil Engineering

Front. Struct. Civ. Eng.    2020, Vol. 14 Issue (2) : 435-445
Evaluation of the compatibility between rubber and asphalt based on molecular dynamics simulation
Fucheng GUO1, Jiupeng ZHANG1(), Jianzhong PEI1, Weisi MA1, Zhuang HU1, Yongsheng GUAN2
1. Key Laboratory for Special Area Highway Engineering of Ministry of Education, Chang’an University, Xi’an 710064, China
2. Jiangsu Sinoroad Engineering Research Institute Co., Ltd., Nanjing 211806, China
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Using of rubber asphalt can both promote the recycling of waste tires and improve the performance of asphalt pavement. However, the segregation of rubber asphalt caused by the poor storage stability always appears during its application. Storage stability of asphalt and rubber is related to the compatibility and also influenced by rubber content. In this study, molecular models of different rubbers and chemical fractions of asphalt were built to perform the molecular dynamics simulation. The solubility parameter and binding energy between rubber and asphalt were obtained to evaluate the compatibility between rubber and asphalt as well as the influence of rubber content on compatibility. Results show that all three kinds of rubber are commendably compatible with asphalt, where the compatibility between asphalt and cis-polybutadiene rubber (BR) is the best, followed by styrene-butadiene rubber (SBR), and natural rubber (NR) is the worst. The optimum rubber contents for BR asphalt, SBR asphalt, and NR asphalt were determined as 15%, 15%, and 20%, respectively. In addition, the upper limits of rubber contents were found as between 25% and 30%, between 20% and 25%, and between 25% and 30%, respectively.

Keywords rubber asphalt      compatibility      rubber content      molecular dynamics simulation     
Corresponding Authors: Jiupeng ZHANG   
Just Accepted Date: 19 January 2020   Online First Date: 31 March 2020    Issue Date: 08 May 2020
 Cite this article:   
Fucheng GUO,Jiupeng ZHANG,Jianzhong PEI, et al. Evaluation of the compatibility between rubber and asphalt based on molecular dynamics simulation[J]. Front. Struct. Civ. Eng., 2020, 14(2): 435-445.
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Fucheng GUO
Jiupeng ZHANG
Jianzhong PEI
Weisi MA
Zhuang HU
Yongsheng GUAN
Fig.1  Three-component molecular structure of asphalt. (a) Asphaltene molecule; (b) naphthene aromatic molecule; (c) Saturate molecule.
component of asphalt molecular number mass fraction (%)
asphaltene 5 20.7
naphthene aromatic 27 19.7
saturate 41 59.6
Tab.1  Molecular number and mass fraction of each component of asphalt
Fig.2  Molecular structure of asphalt binder (puce: asphaltene, light brown: naphthene aromatic, yellow: saturate).
Fig.3  Repeating units of (a) NR and (b) BR.
Fig.4  Structures of (a) NR and (b) BR molecular chains.
temperature of polymerization structure (%)
trans-1,4-butadien cis-1,4-butadiene 1,2-butadiene others
5°C 76 7 16 1
Tab.2  Content of butadiene with different structure for emulsion polymerized SBR
Fig.5  Structure of repeating units of SBR monomer. (a) Repeating units of styrene; (b) repeating units of cis-1,4-butadiene; (c) repeating units of trans-1,4-butadien; (d) repeating units of 1,2-butadiene.
Fig.6  Structure of SBR molecular chain.
Fig.7  Molecular structures of asphalt and rubber for solubility parameter analysis. (a) Molecular structure of asphalt; (b) molecular structure of NB; (c) molecular structure of BR; (d) molecular structure of SBR.
parameters asphalt NR BR SBR
d ((J·cm3)1/2) 15.394 14.835 15.491 14.963
|Dd| 0 0.559 0.097 0.431
Tab.3  Solubility parameters between rubber and asphalt as well as their differences (453K)
parameters asphalt NR BR SBR
d ((J·cm3)1/2) 18.236 16.574 18.024 17.210
|Dd| 0 1.66 0.212 1.026
Tab.4  Solubility parameters between rubber and asphalt as well as their differences (298K)
Fig.8  Rubber and rubber asphalt structures for binding energy analysis (puce: asphaltene, light brown: naphthene aromatic, yellow: saturate, gray: rubber). (a) NR molecular structure; (b) NR asphalt molecular structure; (c) BR molecular structure; (d) BR asphalt molecular structure; (e) SBR molecular structure; (f) SBR asphalt molecular structure.
content of NR (%) energy (kcal/mol)
energy of NR asphalt energy of asphalt energy of NR binding energy of NR asphalt
5 15765.144 15436.174 360.269 31.299
10 16061.878 710.96 85.256
15 16320.939 1031.728 146.963
20 16766.87 1533.101 202.405
25 17151.773 1776.144 60.545
30 17549.522 2076.794 -36.554
Tab.5  Binding energy of NR asphalt
content of BR (%) energy (kcal/mol)
energy of BR asphalt energy of asphalt energy of BR binding energy of BR asphalt
5 15796.302 15436.174 402.136 42.008
10 16121.357 801.222 116.039
15 16418.489 1171.078 188.763
20 16987.73 1597.566 46.01
25 17457.859 1955.259 18.997
30 17894.937 2348.979 -41.995
Tab.6  Binding energy of BR asphalt
content of SBR (%) energy (kcal/mol)
energy of SBR asphalt energy of asphalt energy of SBR binding energy of SBR asphalt
5 15816.019 15436.174 415.921 36.076
10 16148.476 808.674 96.372
15 16496.918 1228.696 167.952
20 17060.339 1636.67 12.505
25 17496.404 2048.445 -11.785
30 17879.589 2376.724 -66.691
Tab.7  Binding energy of SBR asphalt
Fig.9  Variation of binding energy between rubber and asphalt for three kinds of rubber asphalt with rubber content.
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