Influence of silane-hydrolysate coupling agents on bitumen–aggregate interfacial adhesion: An exploration from molecular dynamics simulation

Peng, Chao; Li, Lu; You, Zhanping; Xu, Fang; You, Lihua; Miljković, Miomir; Guo, Chong; Huang, Shifan; Ma, Hongchao; Hu, Yudong; Liu, Ya-Feng; Dai, Jing; Zhu, Jing; Bi, Hangbo

doi:10.1016/j.ijadhadh.2021.102993

Cited by 24 publications

(3 citation statements)

References 48 publications

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“…Molecular dynamics simulation is proved to be a powerful tool to help researchers fundamentally understand the molecular interaction and predict the essential thermodynamics properties of materials at the nanoscale [20]. The proposal of representative 12-components model of bitumen markedly promotes the application of the MD simulation method in bituminous materials, including performance prediction of a virgin [21], modified [22] and aged bitumen [23], diffusion [24], and self-healing behaviors [25], as well as the interfacial adhesion of aggregate-bitumen system [26,27]. Meanwhile, previous studies applied the MD simulation on exploring the rejuvenator influence on thermodynamics properties and microstructure of aged bitumen [28,29].…”

Section: Introductionmentioning

confidence: 99%

Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling

Ren

Liu

Lin

et al. 2022

Fuel

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Section: Introductionmentioning

confidence: 99%

Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling

Ren

Liu

Lin

et al. 2022

Fuel

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“…The periodic boundary condition is applied to the contact model and the vacuum layer thickness along the z-direction is more than 20 Å to block the periodic interactions in this direction. Figures 1(a It is worth discussing that there are two possible terminated atoms on the silica surface: Si and hydroxylated Si-OH [34][35][36][37]. The silica terminated with hydroxylated silicon shows electron-draw ability compared to copper as demonstrated in the previous works [20].…”

Section: Computational and Theoretical Detailsmentioning

confidence: 77%

Effect of external electric field on copper/silica contact electrification and adhesion: insight from first-principles and molecular mechanics investigations

Wu,

Cao,

et al. 2024

J. Phys. D: Appl. Phys.

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The electrostatic force induced by charge transfer during contact electrification is one of the main components of adhesion force at the solid interface. Some studies found that the magnitude of charge transfer and the consequently electrostatic force can be tuned by the external electric field. However, the detailed mechanism is still lacking in understanding. In this study, the effect of external electric field on copper/silica contact electrification and adhesion is studied via first-principles and molecular mechanics calculations and the mechanism is revealed by electrostatic potential and adhesion energy analysis. It is proved that the external electric field can affect the contact potential difference, which is the driving force of contact electrification, thus influencing the magnitude of charge transfer and electrostatic force. When the electric field direction is the same as the electron transfer direction, the contact electrification can be suppressed, leading to the decrease in the ratio of electrostatic force to van der Waals force. In particularly, the contact electrification and electrostatic force can be completely eliminated when applying a specific electric field intensity. This can provide an inspiration for quantitatively studying the source of adhesion force at solid interface.

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“…al. [19], MD simulations were used to study the influence of a silane-hydrolysate coupling agent on interfacial adhesion between bitumen and mineral aggregate. The surface treatment of aggregate with silane-hydrolysates greatly improved interfacial adhesion energy.…”

mentioning

confidence: 99%

A molecular dynamics study of adhesion of polyvinyl-chloride coatings to the aluminum surface

Sharma

2022

IOP Conf. Ser.: Mater. Sci. Eng.

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Metal polymer interaction are difficult to measure experimentally, hence MD simulations are helpful in such problems to provide the vital information. Polyvinyl chloride is widely used in engineering applications due to its chemical and thermal stability and its barrier properties due to the C-Cl polar bond. Aluminum is also widely used in engineering structures as well as food and pharmaceutical packaging. Hence interaction or bonding between PVC and Al2O3 is studied using MD simulations and interaction energy is calculated at different temperature to check the influence of temperature on adhesion between the two. The higher the absolute magnitude of interaction energy, the stronger the adhesion or bonding between metal and polymer. It was revealed that for the case of PVC coating on Al2O3 the adhesion energy increases as temperature rises.

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Influence of silane-hydrolysate coupling agents on bitumen–aggregate interfacial adhesion: An exploration from molecular dynamics simulation

Cited by 24 publications

References 48 publications

Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling

Chemical characterizations and molecular dynamics simulations on different rejuvenators for aged bitumen recycling

Effect of external electric field on copper/silica contact electrification and adhesion: insight from first-principles and molecular mechanics investigations

A molecular dynamics study of adhesion of polyvinyl-chloride coatings to the aluminum surface

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