Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation

Hu, Dongliang; Pei, Jianzhong; Li, Rui; Zhang, Jiupeng; Jia, Yanshun; Fan, Zepeng

doi:10.1007/s11709-019-0579-6

Cited by 41 publications

(13 citation statements)

References 48 publications

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“…Zhang and Greenfield introduced MD into asphalt research in 2007 and proposed a representative molecular model for asphalt binders, which were subsequently widely promoted and applied to simulate the physical and thermodynamic properties of asphalt. − Pan TY explored the possible chemical reactions of asphalt oxidation with ReaxFF MD, but only a few oxidized groups were formed in the simulation, and no specific reaction pathway was given . Pan JL inferred the molecular structures of the oxidized asphalt components according to the oxidation tendency of the sensitive functional groups .…”

Section: Introductionmentioning

confidence: 99%

Modeling the Oxidative Aging Kinetics and Pathways of Asphalt: A ReaxFF Molecular Dynamics Study

Cui

et al. 2020

Energy Fuels

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The ReaxFF molecular dynamics simulations, which can predict chemical reactions, were performed on integral asphalt and individual asphalt molecules at different temperatures and oxygen levels to investigate the oxidation mechanism of asphalt and develop a molecular model suitable for aged asphalt. The simulation of integral asphalt suggests that the main oxidation products of asphalt are C–O, H–O, and S–O bonds. The oxygen level has the greatest influence on the yield of C–O bonds, and the temperature has the greatest influence on the H–O bonds. The simulation of individual asphalt molecules indicated that the oxidation of asphalt is accompanied by the decomposition of the aromatic rings, and thus, the aromaticity of the oxidized asphalt is decreased. Oxidation of asphaltenes starts with the oxygen molecules attacking the aromatic ring and generating a ketone, while the initial reactions of the other components are diverse. In addition, the simulation results were validated with Fourier transform infrared spectroscopy and nuclear magnetic resonance tests and were used to study the effects of oxidation on the characteristics of asphalt. The results suggested that the introduction of oxygen-containing functional groups decreases the component compatibility of asphalt and causes the aged asphalt to be harder and more viscous.

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Section: Introductionmentioning

confidence: 99%

Modeling the Oxidative Aging Kinetics and Pathways of Asphalt: A ReaxFF Molecular Dynamics Study

Cui

et al. 2020

Energy Fuels

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“…After the models were fully optimized and equilibrated, the density of the SBS-modified asphalt binder under 298 K was calculated and compared with the previous studies to verify the reliability of the built model [ 36 ]. It should be noted that the SBS content of 0% means the unmodified asphalt binder, and its density was compared with the previous work, while the density for other SBS modified asphalt binder was estimated by the density of SBS modifier and asphalt binder using the hypothesis of volume additivity.…”

Section: Resultsmentioning

confidence: 99%

Study on Adhesion Property and Moisture Effect between SBS Modified Asphalt Binder and Aggregate Using Molecular Dynamics Simulation

et al. 2022

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In this project, the adhesion property and moisture effect between styrene–butadiene–styrene (SBS) modified asphalt binder and aggregate were studied to reveal their interface adhesion mechanism. The influence of SBS contents on adhesion property and moisture effect between binder and aggregate phases were investigated using molecular dynamics simulation. Moreover, the double-layer adhesion models of asphalt binder–aggregate and triple-layer debonding models of asphalt binder–water–aggregate were constructed and equilibrated, and the adhesion property and the moisture effect were evaluated numerically. The results indicate that the built SBS-modified asphalt binder models show favorable reliability in representing the real one. The variation in the work of adhesion for SBS modified asphalt binder–quartz is not remarkable with the SBS content when its content is relatively low. However, the work of adhesion decreased significantly when the content was higher than 6 wt.%, which is consistent with the experimental results. The adhesion between SBS-modified asphalt binder and quartz is derived from Van der Waals energy. The modified asphalt binder with a high SBS modifier content (8 wt.% and 10 wt.%) shows much better moisture resistance (nearly 30% improved) than the unmodified asphalt binder from the work of debonding results. According to the Energy Ratio (ER) values, asphalt binders with high SBS content (8 wt.% and 10 wt.%) present a good moisture resistance performance. Therefore, the SBS content should be seriously selected by considering the dry and wet conditions that are used to balance the adhesion property and debonding properties. The content of 4 wt.% may be the optimal content under the dry adhesion and moisture resistance.

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“…In wet conditions, the adhesion work between asphalt and SiO 2 also increased significantly after aging. Because the sulfoxide functional groups of short-term aged asphalt increase the electrostatic attraction to the aggregates [24]. Especially in terms of aged asphalt, the addition of PU and PU/GO composites significantly improved the adhesion work between asphalt and SiO 2 in wet conditions.…”

Section: Adhesion Of Different Asphalt Mixtures In Dry and Wet Condit...mentioning

confidence: 99%

“…Cui et al [23] calculated adhesion energy to characterize the bond strength of single-walled or multi-walled carbon nanotubes on asphalt-aggregate surface, and the addition of multiwalled carbon nanotubes increased the Van der Waals energy or enhanced electrostatic energy on the surface of asphalt and acidic or basic aggregates. Hu et al [24] studied the properties of crumb rubber on the asphaltaggregate interface. High rubber content has a significant effect on the adhesion and moisture stability of the asphalt-Al 2 O 3 interface.…”

Section: Introductionmentioning

confidence: 99%

The short-term aging effect on the interface and surface wetting behavior of modified asphalt mixtures

Wang

et al. 2022

Mater. Res. Express

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In this study, the interface models and nanodroplets wetting models of base asphalt (BA), polyurethane modified asphalt (PU-MA) and polyurethane/graphene oxide composite modified asphalt (PU/GO-MA) with acidic and alkaline aggregates were constructed. The adhesion and debonding effects of modifiers on short-term aged asphalt mixtures were analyzed by molecular dynamics (MD) simulation. The moisture damage resistance of the mixture was evaluated by simulating the wetting characteristics of asphalt and water nanodroplets on the aggregate surface. The contact angle, adhesion work, debonding work and relative concentration distribution can effectively analyse the interface interaction behavior between asphalt and aggregate. The results show that the adsorption effect between aged asphalt and CaCO3 was stronger, and short-term aging enhanced the interfacial adhesion of asphalt mixtures. Calcite was more hydrophilic, and its resistance to moisture damage was far less than quartz. The difference between the contact angle of water-aggregate and that of asphalt-aggregate can effectively analyze the water sensitivity of asphalt mixture. In addition, different components played different roles in the adsorption of asphalt and different aggregate surfaces. The synergistic analysis of the asphalt-aggregate interface and the asphalt nanodroplet-wetting aggregate surface can more comprehensively reveal the variation principle of asphalt parameters and nanoscale properties of asphalt mixtures.

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Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation

Cited by 41 publications

References 48 publications

Modeling the Oxidative Aging Kinetics and Pathways of Asphalt: A ReaxFF Molecular Dynamics Study

Modeling the Oxidative Aging Kinetics and Pathways of Asphalt: A ReaxFF Molecular Dynamics Study

Study on Adhesion Property and Moisture Effect between SBS Modified Asphalt Binder and Aggregate Using Molecular Dynamics Simulation

The short-term aging effect on the interface and surface wetting behavior of modified asphalt mixtures

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