Full Text:   <1532>

Summary:  <1488>

CLC number: U414

On-line Access: 2021-07-19

Received: 2020-08-13

Revision Accepted: 2020-11-29

Crosschecked: 2021-06-23

Cited: 0

Clicked: 2716

Citations:  Bibtex RefMan EndNote GB/T7714

 ORCID:

Cai-hua Yu

https://orcid.org/0000-0003-0494-8117

Rong Chang

https://orcid.org/0000-0002-7591-2413

-   Go to

Article info.
Open peer comments

Journal of Zhejiang University SCIENCE A 2021 Vol.22 No.7 P.528-546

http://doi.org/10.1631/jzus.A2000359


Molecular dynamics simulation and microscopic observation of compatibility and interphase of composited polymer modified asphalt with carbon nanotubes


Author(s):  Cai-hua Yu, Kui Hu, Gui-xiang Chen, Rong Chang, Yue Wang

Affiliation(s):  College of Civil Engineering, Henan University of Technology, Zhengzhou 450001, China; more

Corresponding email(s):   r.chang@rioh.cn

Key Words:  Polymer modified asphalt, Carbon nanotubes (CNTs), Molecular dynamics simulation, Microstructure characteristics, Interphase enhancement


Cai-hua Yu, Kui Hu, Gui-xiang Chen, Rong Chang, Yue Wang. Molecular dynamics simulation and microscopic observation of compatibility and interphase of composited polymer modified asphalt with carbon nanotubes[J]. Journal of Zhejiang University Science A, 2021, 22(7): 528-546.

@article{title="Molecular dynamics simulation and microscopic observation of compatibility and interphase of composited polymer modified asphalt with carbon nanotubes",
author="Cai-hua Yu, Kui Hu, Gui-xiang Chen, Rong Chang, Yue Wang",
journal="Journal of Zhejiang University Science A",
volume="22",
number="7",
pages="528-546",
year="2021",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.A2000359"
}

%0 Journal Article
%T Molecular dynamics simulation and microscopic observation of compatibility and interphase of composited polymer modified asphalt with carbon nanotubes
%A Cai-hua Yu
%A Kui Hu
%A Gui-xiang Chen
%A Rong Chang
%A Yue Wang
%J Journal of Zhejiang University SCIENCE A
%V 22
%N 7
%P 528-546
%@ 1673-565X
%D 2021
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.A2000359

TY - JOUR
T1 - Molecular dynamics simulation and microscopic observation of compatibility and interphase of composited polymer modified asphalt with carbon nanotubes
A1 - Cai-hua Yu
A1 - Kui Hu
A1 - Gui-xiang Chen
A1 - Rong Chang
A1 - Yue Wang
J0 - Journal of Zhejiang University Science A
VL - 22
IS - 7
SP - 528
EP - 546
%@ 1673-565X
Y1 - 2021
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.A2000359


Abstract: 
Interfacing and compatibility are the most challenging issues that affect the performance of polymer modified asphalt. Mechanisms of interfacial enhancement among four base asphalt components (asphaltenes, resins, aromatics, and saturate), styrene-butadiene-styrene (SBS), and carbon nanotubes (CNTs) were investigated by molecular dynamics simulation, with the aim of understanding the key parameters that control the compatibility of CNTs and interphase behavior on the molecular scale. The compatibility of SBS-modified asphalt (SBSMA) was simulated based on self-assembly theory using indexes of binding energy, mean square displacement, diffusion coefficient, and relative concentration distribution. The interphase behavior and microstructure were observed by fluorescence microscopy and scanning electron microscopy. In addition, a rutting experiment was used to verify the molecular dynamics simulation based on macroscopic performance. The results showed that after adding CNTs, the binding energy of the SBS and aromatics increased from 301.8343 to 327.1102 kcal/mol. The diffusion coefficient of the SBS and asphaltenes decreased more than 3.2×10−11 m2/s, and the correlation coefficients between the diffusion coefficient and the molecular weight, surface area and volume were all lower than 0.3. Relative concentration distribution curves indicated that CNTs promote the ability of SBS to swell. Microscopic observations demonstrated that the swelling ability of SBS was increased by CNTs. Overall, the interphase of SBSMA was improved by the additional reinforcement, swelling, and diffusion provided by CNTs. Finally, the rutting experiment found that no matter what the temperature, the rutting factor of CNT/SBSMA is higher than that of SBSMA, which corroborates the findings from the molecular dynamics simulations.

碳纳米管/苯乙烯-丁二烯-苯乙烯复合改性沥青相容性的分子动力学模拟和微观观察

目的:利用碳纳米管(CNT)增强苯乙烯-丁二烯-苯乙烯(SBS)改性沥青的相容性,并利用分子动力学模拟探索其微观机制.
创新点:利用分子动力学模拟从分子尺度解释了CNT对SBS改性沥青相容性的增强机制,并解释了荧光显微镜、扫描电镜和车辙因子实验的结果.
方法:本文采用分子动力学模拟、微观形貌观察和动态力学分析等方法进行研究.
结论:1. SBS将与沥青质竞争沥青系统中的轻质成分,这会导致SBS膨胀不足;2. CNT的加入大大增加了沥青中各种分子与SBS聚合物的结合能,使SBS改性的沥青体系更加稳定;3. 通过对两种改性沥青体系的结合能进行T检验,发现CNT并没有影响SBS和沥青之间的弱相互作用;4. 沥青分子的运动主要取决于体系中分子间的相互作用,而不是分子表面积、分子量和体积;5. CNT的加入使得芳香分和饱和分的分布更加均匀,缓解了SBS和沥青质之间的竞争,促进了SBS的膨胀;6. 荧光显微镜、扫描电镜和车辙实验的结果验证了分子模拟的结论.

关键词:聚合物改性沥青;碳纳米管;分子动力学;微结构特征;界面增强

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article

Reference

[1]AASHTO (American Association of State Highway and Transportation Officials), 2008. Standard Method of Test for Determining the Rheological Properties of Asphalt Binder Using a Dynamic Shear Rheometer (DSR), AASHTO T 315-08. AASHTO, USA.

[2]ASTM (American Society for Testing and Materials), 2003. Standard Test Method for Density of Semi-solid Bituminous Materials, ASTM D70-03. ASTM International, USA.

[3]ASTM (American Society for Testing and Materials), 2006. Standard Test Method for Softening Point of Bitumen (Ring-and-Ball Apparatus), ASTM D36-06. ASTM International, USA.

[4]ASTM (American Society for Testing and Materials), 2009. Standard Test Method for Separation of Asphalt into Four Fractions, ASTM D4124-09. ASTM International, USA.

[5]ASTM (American Society for Testing and Materials), 2012. Standard Test Method for Viscosity Determination of Asphalt at Elevated Temperatures Using a Rotational Viscometer, ASTM D4402/D4402M-12. ASTM International, USA.

[6]ASTM (American Society for Testing and Materials), 2013. Standard Test Method for Penetration of Bituminous Materials, ASTM D5/D5M-13. ASTM International, USA.

[7]ASTM (American Society for Testing and Materials), 2017. Standard Test Method for Ductility of Asphalt Materials, ASTM D113-17. ASTM International, USA.

[8]Bhasin A, Bommavaram R, Greenfield ML, et al., 2011. Use of molecular dynamics to investigate self-healing mechanisms in asphalt binders. Journal of Materials in Civil Engineering, 23(4):485-492.

[9]Davis C, Castorena C, 2015. Implications of physico–chemical interactions in asphalt mastics on asphalt microstructure. Construction and Building Materials, 94:83-89.

[10]Fu YZ, Liao LQ, Yang LX, et al., 2013. Molecular dynamics and dissipative particle dynamics simulations for prediction of miscibility in polyethylene terephthalate/ polylactide blends. Molecular Simulation, 39(5):415-422.

[11]Hansen JS, Lemarchand CA, Nielsen E, et al., 2013. Four-component united-atom model of bitumen. Journal of Chemical Physics, 138(9):094508.

[12]Hu K, Yu CH, Yang QL, et al., 2021. Multi-scale enhancement mechanisms of graphene oxide on styrene–butadiene– styrene modified asphalt: an exploration from molecular dynamics simulations. Materials & Design, 208:109901.

[13]Khanal LR, Sundararajan JA, Qiang Y, 2020. Advanced nanomaterials for nuclear energy and nanotechnology. Energy Technology, 8(3):1901070.

[14]Lemarchand CA, Greenfield ML, Dyre JC, et al., 2018. ROSE bitumen: mesoscopic model of bitumen and bituminous mixtures. The Journal of Chemical Physics, 149(21):214901.

[15]Li DD, Greenfield ML, 2014. Chemical compositions of improved model asphalt systems for molecular simulations. Fuel, 115:347-356.

[16]Liao RJ, Zhu MZ, Zhou X, et al., 2012. Molecular dynamics study of the disruption of H-bonds by water molecules and its diffusion behavior in amorphous cellulose. Modern Physics Letters B, 26(14):1250088.

[17]Liu SJ, Zhou SB, Peng AH, 2020. Analysis of moisture susceptibility of foamed warm mix asphalt based on cohesion, adhesion, bond strength, and morphology. Journal of Cleaner Production, 277:123334.

[18]Pan JL, Tarefder RA, 2016. Investigation of asphalt aging behaviour due to oxidation using molecular dynamics simulation. Molecular Simulation, 42(8):667-678.

[19]Polacco G, Filippi S, Merusi F, et al., 2015. A review of the fundamentals of polymer-modified asphalts: asphalt/ polymer interactions and principles of compatibility. Advances in Colloid and Interface Science, 224:72-112.

[20]Slebi-Acevedo CJ, Lastra-González P, Pascual-Muñoz P, et al., 2019. Mechanical performance of fibers in hot mix asphalt: a review. Construction and Building Materials, 200: 756-769.

[21]Sun DQ, Lin TB, Zhu XY, et al., 2016. Indices for self-healing performance assessments based on molecular dynamics simulation of asphalt binders. Computational Materials Science, 114:86-93.

[22]Sun W, Wang H, 2020. Moisture effect on nanostructure and adhesion energy of asphalt on aggregate surface: a molecular dynamics study. Applied Surface Science, 510: 145435.

[23]Wang H, Lin EQ, Xu GJ, 2017. Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect. International Journal of Pavement Engineering, 18(5):414-423.

[24]Wang P, Dong ZJ, Tan YQ, et al., 2015. Investigating the interactions of the saturate, aromatic, resin, and asphaltene four fractions in asphalt binders by molecular simulations. Energy & Fuels, 29(1):112-121.

[25]Wang P, Dong ZJ, Tan YQ, et al., 2017a. Identifying the rheological properties of polymer-modified bitumen based on its morphology. Road Materials and Pavement Design, 18(S3):249-258.

[26]Wang P, Dong ZJ, Liu ZY, 2017b. Influence of carbon nanotubes on morphology of asphalts modified with styrene-butadiene-styrene. Transportation Research Record, 2632(1):130-139.

[27]Xu GJ, Wang H, 2016. Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation. Computational Materials Science, 112:161-169.

[28]Xu GJ, Wang H, 2017. Molecular dynamics study of oxidative aging effect on asphalt binder properties. Fuel, 188:1-10.

[29]Xu GJ, Wang H, 2018. Diffusion and interaction mechanism of rejuvenating agent with virgin and recycled asphalt binder: a molecular dynamics study. Molecular Simulation, 44(17):1433-1443.

[30]Xu M, Yi JY, Feng DH, et al., 2016. Analysis of adhesive characteristics of asphalt based on atomic force microscopy and molecular dynamics simulation. ACS Applied Materials & Interfaces, 8(19):12393-12403.

[31]Yao H, Dai QL, You ZP, 2015. Chemo-physical analysis and molecular dynamics (MD) simulation of moisture susceptibility of nano hydrated lime modified asphalt mixtures. Construction and Building Materials, 101:536-547.

[32]Yao H, Dai QL, You ZP, 2016. Molecular dynamics simulation of physicochemical properties of the asphalt model. Fuel, 164:83-93.

[33]Yu CH, Hu K, Yang QL, et al., 2021. Analysis of the storage stability property of carbon nanotube/recycled polyethylene-modified asphalt using molecular dynamics simulations. Polymers, 13(10):1658.

[34]Zeng Q, Liu QC, Liu P, et al., 2020. Study on modification mechanism of nano-ZnO/polymerised styrene butadiene composite-modified asphalt using density functional theory. Road Materials and Pavement Design, 21(5):1426-1438.

[35]Zhang DM, Chen ZH, Zhang HL, et al., 2018. Rheological and anti-aging performance of SBS modified asphalt binders with different multi-dimensional nanomaterials. Construction and Building Materials, 188:409-416.

[36]Zhang HL, Su MM, Zhao SF, et al., 2016. High and low temperature properties of nano-particles/polymer modified asphalt. Construction and Building Materials, 114:323-332.

[37]Zhang HL, Gao Y, Guo GH, et al., 2018. Effects of ZnO particle size on properties of asphalt and asphalt mixture. Construction and Building Materials, 159:578-586.

[38]Zhang LQ, Greenfield ML, 2007. Analyzing properties of model asphalts using molecular simulation. Energy & Fuels, 21(3):1712-1716.

[39]Zhang LQ, Greenfield ML, 2008. Effects of polymer modification on properties and microstructure of model asphalt systems. Energy & Fuels, 22(5):3363-3375.

[40]Zhou XX, Zhang GF, Liu RM, et al., 2014. Molecular simulations of anti-aging mechanisms on nano-LDHs modified asphalt. Key Engineering Materials, 599:198-202.

Open peer comments: Debate/Discuss/Question/Opinion

<1>

Please provide your name, email address and a comment





Journal of Zhejiang University-SCIENCE, 38 Zheda Road, Hangzhou 310027, China
Tel: +86-571-87952783; E-mail: cjzhang@zju.edu.cn
Copyright © 2000 - 2022 Journal of Zhejiang University-SCIENCE