Study on the interfacial contact behavior of carbon nanotubes and asphalt binders and adhesion energy of modified asphalt on aggregate surface by using molecular dynamics simulation

Cui, Wentian; Huang, Wenke; Hassan, Hafiz Muhammad Zahid; Cai, Xiaodan; Wu, Kuanghuai

doi:10.1016/j.conbuildmat.2021.125849

Cited by 46 publications

(12 citation statements)

References 39 publications

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“…However, this study mainly focused on SBS modified asphalt and CNT was only used as an additive. The second study came from Cui et al, 38 who analyzed the interfacial pull-out behavior of CNT in asphalt matrix and concluded that CNT and nonpolar molecules are more likely to adsorb. However, this study did not analyze in detail the contribution of the four asphalt components to the interfacial strength and shear force transfer nor draw a correlation between the interfacial behavior and the road property of CNT−asphalt nanocomposites.…”

Section: Introductionmentioning

confidence: 99%

Multiscale Interfacial Interactions in Carbon Nanotube–Asphalt Nanocomposites: Implications for Asphalt Pavement Materials

Yang

2023

ACS Appl. Nano Mater.

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Carbon nanotube (CNT)–asphalt nanocomposites are considered to be the next generation of pavement materials; however, the interaction between CNT and asphalt at the interface and the mechanisms of property enhancement are not well understood, which limits the application of CNT–asphalt nanocomposites. In this study, CNT is used as a representative of one-dimensional nanomaterials, and the interfacial multiscale interaction mechanism between CNT and asphalt molecules is investigated by density functional theory (DFT), molecular dynamics simulation, atomic force microscopy (AFM), gelation permeation chromatography (GPC), Fourier transform infrared spectroscopy (FTIR), and performance evaluation. It has been shown that CNT and asphalt substrates are very compatible at the atomic scale, mainly due to π–π stacking, mechanical entanglement, and van der Waals forces. The interfacial energy barrier is −2.63 (kcal/mol)/Å2 and the shear barriers are 52.70 MPa, with asphaltene and aromatic making the greatest contribution to interfacial stress transfer. This research provides a theoretical basis for the targeted tuning of properties and establishes the basis for CNT–asphalt nanocomposites for highway applications.

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Section: Introductionmentioning

confidence: 99%

Multiscale Interfacial Interactions in Carbon Nanotube–Asphalt Nanocomposites: Implications for Asphalt Pavement Materials

Yang

2023

ACS Appl. Nano Mater.

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“…Nevertheless, the MD simulation was proved to act as a powerful tool to predict the performances of asphalt materials and reveal its modification mechanism from the nanoscale [33,34]. Some studies simulated the performance of asphalt via the MD method, which primarily involved its thermodynamic properties [35][36][37], oxidative aging [38][39][40], modification [41][42][43][44], diffusion behavior [45][46][47], and interface behavior [48][49][50]. Our previous work also studied the effect of aggregate surface irregularity and seawater erosion on interfacial adhesion properties of nano-SiO 2 modified asphalt mixtures via the MD method [51].…”

Section: Background and Introductionmentioning

confidence: 99%

Atomistic-scale investigation of self-healing mechanism in Nano-silica modified asphalt through molecular dynamics simulation

Long

Tang

Guo

et al. 2022

J Infrastruct Preserv Resil

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As one of the most widely used nanomaterials in asphalt modification, the nano-silica (nano-SiO2) can significantly improve the self-healing behavior of asphalt eco-friendly. However, understanding of the self-healing mechanism of nano-SiO2 in asphalt is still limited. The objective of the study is to reveal the self-healing mechanism of nano-SiO2 in asphalt by using molecular dynamics (MD) simulations from the nanoscale. A 10 Å (Å) vacuum pad was added between the two same stable asphalt models to represent the micro-cracks inside the asphalt. The self-healing process of virgin asphalt, oxidation aging asphalt, and nano-SiO2 modified asphalt was studied using density evolution, relative concentration, diffusion coefficient, activation energy, and pre-exponential factor. The simulation results conclude that nano-SiO2 improves the self-healing ability of asphalt by increasing the diffusion rate of molecules with aromatic structures without alkyl side chains and molecules with structures with longer alkyl chains. The self-healing capability of asphalt may be principally determined by the diffusion of light components such as saturate, while nano-SiO2 only plays an inducing role. The research findings could provide insights to understand the self-healing mechanism of nano-SiO2 in asphalt for promoting the sustainability of bitumen pavements while increasing their durability. Graphical abstract

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“…MD is an effective method to deal with the problem without these unnecessary assumptions [ 32 , 33 , 34 ]. It has been widely applied to investigate the interfacial properties between polymer and nanocarbon materials, such as single-layer graphene [ 35 ], double-layered graphene [ 36 ], functionalized graphene [ 37 ], flattened carbon nanotubes [ 38 ], functionalized carbon nanotubes [ 39 ], multi-walled carbon nanotubes [ 40 ], CNT bundles [ 41 ], multi-walled carbon nanotubes [ 42 ], and single-layer diamonds [ 43 ]. The results prove that MD can simulate the interfacial properties with high precision and analyze the underlying toughening mechanism.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix

Huang

Zhou

2022

IJMS

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The interaction between coiled carbon nanotubes (CCNT) and the polymer matrix is important in the mechanical, thermal, and electrical properties of the CCNT reinforced nanocomposite. In this study, molecular dynamics (MD) simulations were performed to study the interfacial characteristics of polymer nanocomposites (PNCs). Furthermore, the influence of the geometries of the CCNTs on the load transfer mechanism is evaluated. Pullout simulations considering different geometries of CCNTs are carried out to examine the tensile force and the interfacial shear stress (ISS). The results reveal that the maximal tensile force is reduced by increasing CCNT inner diameters, increasing the helix angles, and decreasing nanotube diameters. The distance between CCNTs and the polymer matrix is varied, and the interfacial distance favors greater ISS. Decreasing the inner diameter of the CCNT, the helix angle, and the tube diameter increases the ISS. The enhancement mechanism of CCNT/polymer composites has also been illustrated. Due to a lack of experimental results, only numerical results are given. The present study helps to understand the interfacial adhesion behavior between the polymer matrix and CCNTs and is expected to contribute to the development of CCNT reinforced polymer composites.

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Study on the interfacial contact behavior of carbon nanotubes and asphalt binders and adhesion energy of modified asphalt on aggregate surface by using molecular dynamics simulation

Cited by 46 publications

References 39 publications

Multiscale Interfacial Interactions in Carbon Nanotube–Asphalt Nanocomposites: Implications for Asphalt Pavement Materials

Multiscale Interfacial Interactions in Carbon Nanotube–Asphalt Nanocomposites: Implications for Asphalt Pavement Materials

Atomistic-scale investigation of self-healing mechanism in Nano-silica modified asphalt through molecular dynamics simulation

Molecular Dynamics Simulation of Coiled Carbon Nanotube Pull-Out from Matrix

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