Using a Molecular Dynamics Simulation to Investigate Asphalt Nano-Cracking under External Loading Conditions

Hou, Yue; Wang, Linbing; Wang, Dawei; Qu, Xin; Wu, Jiangfeng

doi:10.3390/app7080770

Cited by 28 publications

(7 citation statements)

References 25 publications

(30 reference statements)

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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

162

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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

162

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“…e stress state of the molecules in an asphalt binder model can be observed with the MD simulation; in addition, the process of molecules being pulled apart can also be observed by some visual software. Hou et al studied the initiation and propagation of crack in asphalt binder applying tension force on the molecular boundaries, and they found that the natural distribution of atoms at microscale would affect the intrinsic defects and further influence initiation and propagation of crack in the asphalt binder [58]. Nishimura and Miyazaki have used the MD simulation of a-Fe to investigate the mechanical behaviors under cyclic loading from a micro perspective.…”

Section: Nanocracking Behaviormentioning

confidence: 99%

“…MD simulation is conducted at microscale to analyze the main physical and mechanical properties of the asphalt binder based on the molecular interaction and local dynamics of particles. Some research studies in terms of MD application were investigated by us: the effect of wasting cooking oil on the macro-and microproperties of the asphalt binder, nanocracking under external loading conditions in the asphalt binder, and hardening effect on asphalt binder during the aging process as well as the effect of paraffin on the microproperties of the asphalt binder [49,[54][55][56][57][58]. In this study, we would like to describe the development status and some applications of this technology; some specific research of asphalt binder models is also described in this paper.…”

Section: Background and Introductionmentioning

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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“…If water continues to invade, it may further result in the loose failure of the structure (Guan et al, 2005;Yang, 2013). For these reasons, considering the remarkable progress in the traditional asphalt-based materials (Hou et al, 2017;Xu et al, 2018;Yang et al, 2020a,b), they still cannot achieve the long life of bridge deck pavement requirements.…”

Section: Introductionmentioning

confidence: 99%

An Indoor Laboratory Simulation and Evaluation on the Aging Resistance of Polyether Polyurethane Concrete for Bridge Deck Pavement

Meng

Zhang

et al. 2020

Front. Mater.

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Polyether polyurethane concrete (PPC) is a new engineering material used for bridge deck pavement. In this article, the aging resistance performance of PPC for long-term service is evaluated. Based on the actual climate and environment conditions of bridge deck pavement, the indoor laboratory simulation considering various environmental factors was first proposed, and then the indoor accelerated aging tests of PPC were carried out. Finally, the Cantabro test, the low-temperature bending beam test, the rutting test, the splitting test under freeze-thaw cycle, and four-point bending fatigue test were conducted on the aged PPC specimens. The performances of anti-loose, resistance to permanent deformation, low temperature, water stability, and fatigue resistance were evaluated and compared with styreneic block copolymers (SBS) modified asphalt mixture (SBSM). Test results showed that PPC had good anti-aging performance, and the road performance of PPC after aging was still better than that of non-aging SBSM, which can be used for the long-term service as a bridge deck pavement material.

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Using a Molecular Dynamics Simulation to Investigate Asphalt Nano-Cracking under External Loading Conditions

Cited by 28 publications

References 25 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

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

An Indoor Laboratory Simulation and Evaluation on the Aging Resistance of Polyether Polyurethane Concrete for Bridge Deck Pavement

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