https://orcid.org/0000-0003-3186-3282
Abstract
Polymer-modified asphalt has been widely used in the road engineering field because of its excellent physical and chemical properties compared to virgin asphalt. To investigate the intrinsic interaction between polymer modifier and virgin asphalt, the molecular dynamics simulation was used to analyze different modified asphalt systems. Firstly, the models of the polymer-modified asphalts were constructed according to a four-component analysis, and then changes of the intrinsic interaction and compatibility between two components were detected using the related simulation parameters. The results confirmed that the physical blending and chemical reaction were crucial factors leading to molecular interaction between the modifier and virgin asphalt, which directly determined the microphase separation of the modified asphalt. Moreover, the interaction was also varying with types of modified asphalt, which showed consistency with the experiment phenomenon. Based on these analyses, the results of the current work were conducive to serve for the modified asphalt technology.
Issue Section:
Technical Papers
References
1.
He
L.
, Li
G. N.
, Zheng
Y. F.
, Alexiadis
A.
, Valentin
J.
, and Kowalski
K. J.
, “Research Progress and Prospect of Molecular Dynamics of Asphalt Systems
,” Materials Reports
34
, no. 19
(November 2020
): 19083
–19093
, https://doi.org/10.11896/cldb.190701062.
Guo
M.
, Tan
Y.
, Wang
L.
, and Hou
Y.
, “Diffusion of Asphaltene, Resin, Aromatic and Saturate Components of Asphalt on Mineral Aggregates Surface: Molecular Dynamics Simulation
,” Road Materials and Pavement Design
18
, no. S3
(May 2017
): 149
–158
, https://doi.org/10.1080/14680629.2017.13298703.
Hu
D.
, Pei
J.
, Li
R.
, Zhang
J.
, Jia
Y.
, and Fan
Z.
, “Using Thermodynamic Parameters to Study Self-Healing and Interface Properties of Crumb Rubber Modified Asphalt Based on Molecular Dynamics Simulation
,” Frontiers of Structural and Civil Engineering
14
, no. 1
(December 2019
): 109
–122
, https://doi.org/10.1007/s11709-019-0579-64.
Xu
G.
and Wang
H.
, “Diffusion and Interaction Mechanism of Rejuvenating Agent with Virgin and Recycled Asphalt Binder: A Molecular Dynamics Study
,” Molecular Simulation
44
, no. 17
(September 2018
): 1433
–1443
, https://doi.org/10.1080/08927022.2018.15154835.
Su
M.
, Si
C.
, Zhang
Z.
, and Zhang
H.
, “Molecular Dynamics Study on Influence of Nano-ZnO/SBS on Physical Properties and Molecular Structure of Asphalt Binder
,” Fuel
263
(March 2020
): 116777, https://doi.org/10.1016/j.fuel.2019.1167776.
Xu
G.
and Wang
H.
, “Molecular Dynamics Study of Oxidative Aging Effect on Asphalt Binder Properties
,” Fuel
188
(January 2017
): 1
–10
, https://doi.org/10.1016/j.fuel.2016.10.0217.
Xu
M.
, Yi
J.
, Qi
P.
, Wang
H.
, Marasteanu
M.
, and Feng
D.
, “Improved Chemical System for Molecular Simulations of Asphalt
,” Energy & Fuels
33
, no. 4
(March 2019
): 3187
–3198
, https://doi.org/10.1021/acs.energyfuels.9b004898.
Pan
J.
and Tarefder
R. A.
, “Investigation of Asphalt Aging Behaviour Due to Oxidation Using Molecular Dynamics Simulation
,” Molecular Simulation
42
, no. 8
(2016
): 667
–678
, https://doi.org/10.1080/08927022.2015.10738519.
Xu
G.
and Wang
H.
, “Study of Cohesion and Adhesion Properties of Asphalt Concrete with Molecular Dynamics Simulation
,” Computational Materials Science
112
, Part A (February 2016
): 161
–169
, https://doi.org/10.1016/j.commatsci.2015.10.02410.
Xu
G.
and Wang
H.
, “Molecular Dynamics Study of Interfacial Mechanical Behavior between Asphalt Binder and Mineral Aggregate
,” Construction and Building Materials
121
(September 2016
): 246
–254
, https://doi.org/10.1016/j.conbuildmat.2016.05.16711.
Huang
M.
, Zhang
H.
, and Gao
Y.
, “Study of Diffusion Characteristics of Asphalt-Aggregate Interface with Molecular Dynamics Simulation
,” International Journal of Pavement Engineering
22
, no. 3
(April 2019
): 319
–330
, https://doi.org/10.1080/10298436.2019.160899112.
Mullins
O. C.
, Sabbah
H.
, Eyssautier
J.
, Pomerantz
A. E.
, Barré
L.
, Andrews
A. B.
, Ruiz-Morales
Y.
, et al., “Advances in Asphaltene Science and the Yen–Mullins Model
,” Energy & Fuels
26
, no. 7
(April 2012
): 3986
–4003
, https://doi.org/10.1021/ef300185p13.
Ding
Y. J.
, Tang
B. M.
, Zhang
Y.
, Wei
J.
, and Cao
X. J.
, “Molecular Dynamics Simulation to Investigate the Influence of SBS on Molecular Agglomeration Behavior of Asphalt
,” Journal of Materials in Civil Engineering
27
, no. 8
(August 2015
): C4014004, https://doi.org/10.1061/(ASCE)MT.1943-5533.000099814.
Li
D. D.
and Greenfield
M. L.
, “Chemical Compositions of Improved Model Asphalt Systems for Molecular Simulations
,” Fuel
115
(January 2014
): 347
–356
, https://doi.org/10.1016/j.fuel.2013.07.01215.
Yang
X. Z.
, Molecular Simulation and Polymer Materials
(Beijing
: Science Press
, 2002
).16.
Bandyopadhyay
A.
, “Molecular Modeling of EPON 862-DETDA Polymer
” (PhD diss., Michigan Technological University
, 2012
).17.
Zhang
D.
, Production and Application of Petroleum Asphalt
(Beijing
: Petroleum Industry Press
, 2001
).18.
Vamegh
M.
, Ameri
M.
, and Naeni
S. F. C.
, “Experimental Investigation of Effect of PP/SBR Polymer Blends on the Moisture Resistance and Rutting Performance of Asphalt Mixtures
,” Construction and Building Materials
253
(August 2020
): 119197, https://doi.org/10.1016/j.conbuildmat.2020.11919719.
Xu
L.
, Li
X.
, Zong
Q.
, and Xiao
F.
, “Chemical, Morphological and Rheological Investigations of SBR/SBS Modified Asphalt Emulsions with Waterborne Acrylate and Polyurethane
,” Construction and Building Materials
272
(February 2021
): 121972, https://doi.org/10.1016/j.conbuildmat.2020.12197220.
Ahmedzade
P.
, “The Investigation and Comparison Effects of SBS and SBS with New Reactive Terpolymer on the Rheological Properties of Bitumen
,” Construction and Building Materials
38
(January 2013
): 285
–291
, https://doi.org/10.1016/j.conbuildmat.2012.07.09021.
Su
M.
, Zhang
H.
, Zhang
Y.
, and Zhang
Z.
, “Miscibility and Mechanical Properties of SBS and Asphalt Blends Based on Molecular Dynamics Simulation
,” Journal of Chang’An University (Natural Science Edition)
37
, no. 3
(May 2017
): 24
–32
, https://doi.org/10.19721/j.cnki.1671-8879.2017.03.00422.
Zhang
L.
, “Physical and Mechanical Properties of Model Asphalt Systems Calculated Using Molecular Simulation
” (PhD diss., University of Rhode Island
, 2007
).23.
Artok
L.
, Su
Y.
, Hirose
Y.
, Hosokawa
M.
, Murata
S.
, and Nomura
M.
, “Structure and Reactivity of Petroleum-Derived Asphaltene
,” Energy & Fuels
13
, no. 2
(February 1999
): 287
–296
, https://doi.org/10.1021/ef980216a24.
Groenzin
H.
and Mullins
O. C.
, “Molecular Size and Structure of Asphaltenes from Various Sources
,” Energy & Fuels
14
, no. 3
(March 2000
): 677
–684
, https://doi.org/10.1021/ef990225z25.
Li
D. D.
and Greenfield
M. L.
, “High Internal Energies of Proposed Asphaltene Structures
,” Energy & Fuels
25
, no. 8
(June 2011
): 3698
–3705
, https://doi.org/10.1021/ef200507c26.
Luo
X.
, Xie
S.
, Liu
J.
, Hu
H.
, Jiang
J.
, Huang
W.
, Gao
H.
, Zhou
D.
, Lü
Z.
, and Yan
D.
, “The Relationship between the Degree of Branching and Glass Transition Temperature of Branched Polyethylene: Experiment and Simulation
,” Polymer Chemistry
5
, no. 4
(October 2013
): 1305
–1312
, https://doi.org/10.1039/C3PY00896G27.
Sun
W.
and Wang
H.
, “Molecular Dynamics Simulation of Diffusion Coefficients between Different Types of Rejuvenator and Aged Asphalt Binder
,” International Journal of Pavement Engineering
21
, no. 8
(August 2019
): 966
–976
, https://doi.org/10.1080/10298436.2019.165092728.
Tang
B.-M.
, Ding
Y.-J.
, Zhu
H.-Z.
, and Cao
X.-J.
, “Study on Agglomeration Variation Pattern of Asphalt Molecules
,” China Journal of Highway and Transport
26
, no. 3
(2013
): 50
–76
, https://doi.org/http://zgglxb.chd.edu.cn/EN/Y2013/V26/I3/5029.
Tang
B. M.
, Ding
Y. J.
, Su
Y.
, Cao
X. J.
, Deng
M.
, and Shan
B. L.
, “Viscosity Prediction of Asphalt Molecular Model Based on Free Volume Theory
,” Science Bulletin
65
, no. 30
(April 2020
): 3308
–3317
, https://doi.org/10.1360/TB-2020-013030.
Zhang
L.
and Greenfield
M. L.
, “Analyzing Properties of Model Asphalts Using Molecular Simulation
,” Energy & Fuels
21
, no. 3
(April 2007
): 1712
–1716
, https://doi.org/10.1021/ef060658j31.
Zhang
L.
and Greenfield
M. L.
, “Effects of Polymer Modification on Properties and Microstructure of Model Asphalt Systems
,” Energy & Fuels
22
, no. 5
(July 2008
): 3363
–3375
, https://doi.org/10.1021/ef700699p32.
Guo
M.
, Huang
Y.
, Wang
L.
, Yu
J.
, and Hou
Y.
, “Using Atomic Force Microscopy and Molecular Dynamics Simulation to Investigate the Asphalt Micro Properties
,” International Journal of Pavement Research and Technology
11
, no. 4
(July 2018
): 321
–326
, https://doi.org/10.1016/j.ijprt.2017.09.01733.
Guo
M.
, Liang
M.
, Fu
Y.
, Sreeram
A.
, and Bhasin
A.
, “Average Molecular Structure Models of Unaged Asphalt Binder Fractions
,” Materials and Structures
54
, no. 4
(August 2021
): 173, https://doi.org/10.1617/s11527-021-01754-234.
Ren
W.
, Chen
H.
, Yang
C.
, and Shan
H.
, “Molecular Size Characterization of Heavy Oil Fractions in Vacuum and Solution by Molecular Dynamic Simulation
,” Frontiers of Chemical Engineering in China
4
, no. 3
(September 2010
): 250
–256
, https://doi.org/10.1007/s11705-009-0281-7
This content is only available via PDF.
All rights reserved. This material may not be reproduced or copied, in whole or part, in any printed, mechanical, electronic, film, or other distribution and storage media, without the written consent of ASTM International.
You do not currently have access to this content.
