Use of molecular dynamics to investigate diffusion between virgin and aged asphalt binders

Ding, Yongjie; Huang, Baoshan; Shu, Xiang; Zhang, Yuzhen; Woods, Mark

doi:10.1016/j.fuel.2016.02.022

Cited by 183 publications

(54 citation statements)

References 21 publications

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“…Lu and Wang [17][18], Wang et al [19], and Xu and Wang [20] performed MD simulation to evaluate the mechanical properties of the bitumen-aggregate interface. MD simulation has also been applied to investigate the oxidative aging behaviours [21][22][23], diffusion and self-healing mechanisms [24][25][26], and micromechanical properties of bitumen [27][28][29]. These research efforts have produced important results for better understanding the physical, rheological, and thermodynamic properties of the real bitumen from a more fundamental perspective.…”

Section: Introductionmentioning

confidence: 99%

Impact of minerals and water on bitumen-mineral adhesion and debonding behaviours using molecular dynamics simulations

Gao

Zhang

et al. 2018

Construction and Building Materials

167

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This study aims to evaluate the effects of mineral types and water on the adhesion properties and debonding behaviours of bitumen-mineral interface systems. A molecular dynamics modelling approach was employed to simulate the interactions between minerals and bitumen with and without the presence of water. Four representative minerals (quartz, calcite, albite and microcline) were selected to build the mineral-bitumen interface systems and the mineralwater-bitumen interface systems in the molecular dynamics models. The adhesion property between minerals and bitumen was quantified by work of adhesion, defined as the energy required to separate a unit area of the bitumen-mineral interface. The debonding behaviour between minerals and bitumen is characterised by work of debonding, defined as the energy required to displace bitumen by water at the mineral-bitumen interface. The simulation results were validated by available experimental results reported in the literature. It was found that the work of adhesion and the work of debonding for the four bitumen-minerals interface systems are ranked microcline > albite > calcite > quartz at both dry and wet conditions. Moisture can reduce the adhesion between minerals and bitumen by 82%, 84%, 18% and 1% for the quartz, calcite, albite and microcline, respectively. The adhesion between minerals and bitumen is attributed to the non-bond interaction energy, in which the major component is van der Waals interaction for neutral minerals (e.g., quartz) and the electrostatic interaction for the alkali minerals (e.g., calcite, albite and microcline). The bitumen-mineral debonding is a thermodynamically favourable process with reduced total potential energy of the system. It is concluded that the bitumen-mineral adhesion and debonding behaviours strongly depends on the chemistry and mineralogical properties of the minerals. This work provides a fundamental understanding of the adhesion and debonding behaviours of the bitumen-mineral interface at the atomistic scale.

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Section: Introductionmentioning

confidence: 99%

Impact of minerals and water on bitumen-mineral adhesion and debonding behaviours using molecular dynamics simulations

Gao

Zhang

et al. 2018

Construction and Building Materials

167

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“…Molecular diffusion is a transport property which controls the rate of mass transfer of species in a medium. However, the diffusion behaviour of bitumen has a significant relationship with temperature, time, and viscosity of the diffusion medium, diffusant size and polarity [15]. To simplify this diffusion process, the diffusion behaviour was identified by measuring the diffusion diameters ( S 1 , S 2 and, S 3 ) of rejuvenator from one microcapsule at different time of 30, 60 and 90 min.…”

Section: Discussion and Resultsmentioning

confidence: 99%

Evaluating and Modeling the Internal Diffusion Behaviors of Microencapsulated Rejuvenator in Aged Bitumen by FTIR-ATR Tests

Wang

Peng

et al. 2016

Materials

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Microencapsulated rejuvenator has been attracted much attention for self-healing bitumen. The diffusion coefficient is one of the key parameters to estimate the feasibility of rejuvenator to age bitumen. The objective of this research was to evaluate diffusion behaviors of microencapsulated rejuvenator in aged bitumen by a FTIR-ATR method. Various microcapsule samples were mixed in bitumen to form thin films. The core material of microcapsules used as rejuvenator was diphenylsilane (DPS), its fairly specific absorption band at 843 cm−1 was selected as a marker band to calculate the diffusion coefficient (D). The microstructure parameters, including contents, mean size and mean shell thickness of microcapsules, were considered to understand the diffusion behaviors under different temperatures (20, 30, 40 and 50 °C) in bitumen. The results showed that a larger mean size of microcapsules did not greatly affect the D values under the same temperature. In contrast, a higher mean shell thickness decreased the D values because of the decrement of damage probability of microcapsules under the same content. With the same microcapsule sample in bitumen, the D values presented a trend of linear increase when the content of microcapsules was increased. All these results indicated that the microstructure affected the diffusion behaviors based on the concentration of released rejuvenator. A preliminary model of diffusion behaviors of microencapsulated rejuvenator in bitumen was given based on the Arrhenius equation considering the microstructure of microcapsules, the amount of released rejuvenator and the age degree of bitumen. This model may be a guide to the construction and application of self-healing bitumen using microcapsules.

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“…Generally, the aged asphalt binder model can be divided into two ways to characterize it. e first approach is to adjust the proportion of asphaltenes structures [109], which is consistent with the increases of asphaltenes content after aging. However, it is not taken into account that some oxidation reaction occurs during the aging procedure.…”

Section: Aged Asphalt Bindermentioning

confidence: 92%

“…e effect of different rejuvenators on recycled asphalt mixtures was investigated using MD simulation by Ding et al [109], and they found that the interdiffusion rate between asphalt binders at different aging stages could be accelerated to the maximum rate when adding a rejuvenator into the aged binder, which can improve the efficiency of recycling.…”

Section: Rejuvenatormentioning

confidence: 99%

The State-of-the-Art Review on Molecular Dynamics Simulation of Asphalt Binder

Wang

et al. 2018

Advances in Civil Engineering

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Asphalt pavement has been widely used in the world. As the main components of asphalt pavement, the asphalt binder is crucial to the service performance and life of the road. In the past decades, numerous studies were conducted on technical performance, aging, and modification of the asphalt binder. With the development of modern technology, it was discovered that the microscopic properties, aging mechanism, and modification mechanism of the asphalt binder affect the macroscopic performance of asphalt pavement significantly. As a new emerging powerful numerical tool, the molecular dynamics (MD) simulation has been developed to study the asphalt binder material from a micro perspective. Based on the previous studies, some average asphalt binder models, fractional asphalt binder models, aged asphalt binder models, and modifier models were proposed by many researchers, which have made remarkable progress in asphalt studies; the microproperties, aging mechanism, and modification mechanism of the asphalt binder can also be analyzed using the MD simulation. Overall, the state-of-the-art review provides a comprehensive view for the readers to better understand the development, establishment, and application of the asphalt molecular model.

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Use of molecular dynamics to investigate diffusion between virgin and aged asphalt binders

Cited by 183 publications

References 21 publications

Impact of minerals and water on bitumen-mineral adhesion and debonding behaviours using molecular dynamics simulations

Impact of minerals and water on bitumen-mineral adhesion and debonding behaviours using molecular dynamics simulations

Evaluating and Modeling the Internal Diffusion Behaviors of Microencapsulated Rejuvenator in Aged Bitumen by FTIR-ATR Tests

The State-of-the-Art Review on Molecular Dynamics Simulation of Asphalt Binder

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