Analysis of interfacial adhesion properties of nano-silica modified asphalt mixtures using molecular dynamics simulation

Long, Zhengwu; You, Lihua; Tang, Xianqiong; Ma, Wenbo; Ding, Yanhuai; Xu, Fu

doi:10.1016/j.conbuildmat.2020.119354

Cited by 142 publications

(42 citation statements)

References 80 publications

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“…The self-healing model usually consists of two asphalt layers with a vacuum zone in between to allow molecular movement [16] and to study the changes in the movement of asphalt molecules under a particular condition [17]. Although MD simulations cannot reproduce the dynamic processes of chemical reactions, the construction of molecular models of asphalt before and after aging allows the evaluation of the effects of aging on the microstate of asphalt [18,19]. In addition to these three aspects, there are many fragmented applications of MD simulations [12], and it is believed that MD will solve many old and new problems in the asphalt eld in the near future.…”

Section: Introductionmentioning

confidence: 99%

Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation

Chen

et al. 2021

J Mol Model

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The recycling of crumbled waste tire rubber (CWTB) is a major environmental problem facing mankind, and the incorporation of CWTB as a modi er into asphalt is an extremely promising approach. However, the modi cation mechanism of CWTB to asphalt is not well understood, which restricts the development of CWTB-modi ed asphalt. In this study, the mechanism of CWTB modi cation of asphalt was explored in depth by dynamic mechanical analysis (DMA), uorescence microscopy, scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR) and molecular dynamics (MD) simulations. The results of the study showed that CWTB enhanced the high temperature performance of the base asphalt. The microscopic mechanism by which this phenomenon occurs is that CWTB has the largest binding energy with the aromatics (1100-1400 kcal/mol), followed by the saturates (700-900 kcal/mol), followed by the resins (200-450 kcal/mol), and the smallest binding energy with the asphaltenes (110-160 kcal/mol), which causes CWTB to absorb the light components of the asphalt (aromatics and saturates). In the process of absorbing the light components, CWTB will gradually swell, which causes CWTB to bind more and more tightly with the base asphalt, and eventually the good high temperature performance of CWTB is transferred to the base asphalt. The macroscopic manifestation of this process is that the rutting factor of CWTB modi ed asphalt is signi cantly higher than that of virgin asphalt. This study can provide basic theoretical support for the application of CWTB modi ed asphalt.

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Section: Introductionmentioning

confidence: 99%

Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation

Chen

et al. 2021

J Mol Model

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“…Radial distribution function (RDF) is employed to describe the normalized probability of a particle that occurs around a specific center particle at a given radial distance r in a system [ 43 ]. In MD simulations, RDF curves show the variations of density and the morphological structures of components in order to predict changes of other thermodynamic and mechanical properties.…”

Section: Models and Simulation Methodsmentioning

confidence: 99%

Investigation of the Effects of Adsorbed Water on Adhesion Energy and Nanostructure of Asphalt and Aggregate Surfaces Based on Molecular Dynamics Simulation

Cui

Huang

et al. 2020

Polymers

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The purpose of this study was to investigate the effect of aggregate surface adsorbed water on the adhesive capacity and nanostructure of asphalt-aggregate interfaces at the atomic scale. Molecular dynamics (MD) simulation was performed to measure and analyze the molecular interactions of asphalt binder with calcite and silica. Radial distribution function (RDF) and relative concentration (RC) were applied to characterizing the concentrations and distributions of asphalt components on aggregate surfaces. In addition, debonding energy and adhesion energy were employed to calculate the variations of interface adhesion energy of the asphalt-aggregate system under different conditions. The obtained results illustrated that the water molecules adsorbed onto the surface of weakly alkaline aggregates inhibited the concentration and distribution of asphalt components near the aggregate surface, decreased adhesion energy between asphalt and aggregates, and changed asphalt nanostructure. Especially, when external free water intruded into the interface of the asphalt-calcite system, the adsorbed water interacted with free water and seriously declined the water damage resistance of the asphalt mixture with limestone as an aggregate and decreased the durability of the mixtures. The water adsorbed onto the surface of the acid aggregate negatively affected the asphalt-silica interface system and slightly reduced the water damage resistance of the asphalt mixture.

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“…Many techniques have been used for the exploration of asphalt modification mechanisms. Micro-scale asphalt morphology can be investigated by means of atomic force microscopy (AFM), the interface characteristics of the modifier and asphalt matrix can be obtained using scanning electron microscopy (SEM), fluorescence microscopy can be used to observe the biphasic structure of modified asphalt and Fourier infrared spectroscopy (FTIR) can be used to determine the group changes in the modified asphalt system [19,20]. Although these techniques can reflect the microscopic state of asphalt to some extent, most of them are only phenomenal or qualitative descriptions, which can hardly reveal the microscopic mechanism of macroscopic phenomena clearly [21].…”

Section: Introductionmentioning

confidence: 99%

Analysis of the Storage Stability Property of Carbon Nanotube/Recycled Polyethylene-Modified Asphalt Using Molecular Dynamics Simulations

Yang

Wang

et al. 2021

Polymers

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Carbon nanotubes (CNTs) can improve the storage properties of modified asphalt by enhancing the interfacial adhesion of recycled polyethylene (RPE) and base asphalt. In this study, the interaction of CNT/RPE asphalt was investigated using molecular dynamics simulation. The base asphalt was examined using a 12-component molecular model and verified by assessing the following properties: its four-component content, elemental contents, radial distribution function (RDF) and glass transition temperature. Then, the adhesion properties at the interface of the CNT/RPE-modified asphalt molecules were studied by measuring binding energy. The molecular structural stability of CNTs at the interface between RPE and asphalt molecules was analyzed through the relative concentration distribution. The motion of molecules in the modified asphalt was studied in terms of the mean square displacement (MSD) and diffusion coefficient. The results showed that CNTs improved the binding energy between RPE and base asphalt. CNTs not only weakened the repulsion of RPE with asphaltenes and resins, but also promoted the interaction of RPE with light components, which facilitated the compatibility of RPE with the base asphalt. The change in the interaction affected the molecular motion, and the molecular diffusion coefficient in the CNT/RPE-modified asphalt system was significantly smaller than that of RPE-modified asphalt. Moreover, the distribution of the asphaltene component was promoted by CNTs, resulting in the enhancement of the storage stability of RPE-modified asphalt. The property indexes indicated that the storage stability was significantly improved by CNTs, and better viscoelastic properties were also observed. Our research provides a foundation for the application of RPE in pavement engineering.

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Analysis of interfacial adhesion properties of nano-silica modified asphalt mixtures using molecular dynamics simulation

Cited by 142 publications

References 80 publications

Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation

Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation

Investigation of the Effects of Adsorbed Water on Adhesion Energy and Nanostructure of Asphalt and Aggregate Surfaces Based on Molecular Dynamics Simulation

Analysis of the Storage Stability Property of Carbon Nanotube/Recycled Polyethylene-Modified Asphalt Using Molecular Dynamics Simulations

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