Evaluation of the compatibility between rubber and asphalt based on molecular dynamics simulation

doi:10.1007/s11709-019-0603-x

Front. Struct. Civ. Eng.

2020, Vol. 14

Issue (2) : 435-445 https://doi.org/10.1007/s11709-019-0603-x

RESEARCH ARTICLE

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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Abstract

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 Author(s): 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.

URL:

https://academic.hep.com.cn/fsce/EN/10.1007/s11709-019-0603-x
https://academic.hep.com.cn/fsce/EN/Y2020/V14/I2/435

Fig.1 Three-component molecular structure of asphalt. (a) Asphaltene molecule; (b) naphthene aromatic molecule; (c) Saturate molecule.

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.

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.

Tab.3 Solubility parameters between rubber and asphalt as well as their differences (453K)

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.

Tab.5 Binding energy of NR asphalt

Tab.6 Binding energy of BR asphalt

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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[1]	Dongliang HU, Jianzhong PEI, Rui LI, Jiupeng ZHANG, Yanshun JIA, Zepeng FAN. Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation[J]. Front. Struct. Civ. Eng., 2020, 14(1): 109-122.

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