Molecular dynamics analysis of moisture effect on asphalt-aggregate adhesion considering anisotropic mineral surfaces

Luo, Lei; Chu, L.; Fwa, T F

doi:10.1016/j.apsusc.2020.146830

Cited by 88 publications

(21 citation statements)

References 51 publications

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“…The negligible contribution of electrostatic interactions in adhesion energy is qualitatively in agreement with previous studies where similar observations were made. 14,18,21 These studies report the adhesion energy in the range of 50−100 mJ/m 2 , which is lower than values obtained in our current studies, and the reason for the difference is the same as mentioned in the calcite−heavy oil system.…”

Section: Property Calculationscontrasting

confidence: 71%

“…Xu and Wang 14 have also found similar adhesion energy (145−155 mJ/m 2 ) between bitumen and the calcite system, though the molecular structure of bitumen and the force field and crystal plane of the calcite surface were different from the current model used. In the MD studies of Gao et al 21 and Luo et al, 18 they used a similar bitumen model to that used in this study; however, the adhesion energy obtained was significantly lower (57.13 and 100−140.5 mJ/m 2 , respectively) due to differences in force fields and crystal planes used.…”

Section: Property Calculationsmentioning

confidence: 91%

“…Several molecular simulation studies have been performed to obtain the work of adhesion between heavy oil and various rock surfaces. − ,− For example, Xu and Wang studied adhesion between bitumen and 001 crystal plane of silica and calcite surfaces using molecular dynamics (MD) simulations. It was found that the adhesion energy is higher for the calcite–bitumen interface.…”

Section: Introductionmentioning

confidence: 99%

“…The major contribution is from van der Waals (vdW) interactions, whereas the contribution from electrostatic interactions is lower with the calcite surface and negligible with the silica surface. Recently, Luo et al studied the bitumen interaction with many crystal planes of calcite and a quartz surface and found the adhesion energy to be 75–100 mJ/m 2 for various silica surfaces, whereas 100–104 mJ/m 2 was observed with calcite surfaces. Similar conclusions in adhesion energy of bitumen with calcite and silica were made by other studies as well, ,, though the exact values of adhesion energies varied in these studies due to differences in force fields, exposed crystal planes of the surface, and the chemistry of bitumen used.…”

Section: Introductionmentioning

confidence: 99%

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Investigation of Adhesion between Heavy Oil/Bitumen and Reservoir Rock: A Molecular Dynamics Study

2020

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Heavy oil is an abundant and important energy source that has the potential to meet the increasing energy demand of the world. However, its economic recovery is challenging and having a thorough molecular understanding of the heavy oil−rock interface will be advantageous. Here, we have used molecular dynamics simulations to probe the adhesion of heavy oil at commonly found carbonate (calcite), sandstone (silica), and clay (mica)-type rock reservoirs. The calcite surface has the highest adhesion energy with heavy oil followed by mica and silica surfaces. The dispersion interaction is dominant as compared to electrostatic interactions in calcite and silica systems. In contrast, an equal contribution of both interactions is found in the heavy oil−mica interface. The structure of heavy oil adjacent to the rock surface is characterized by a dense interfacial layer (IL) followed by a bulk zone. We found that the areal density of exposed atoms, roughness, and dipole moment of the rock surface has a significant effect on the structure of the IL and adhesion energy. A higher areal density of surface atoms coupled with low roughness leads to stronger adsorption of heavy oil molecules favored by dispersion interactions. The adsorption of aromatic carbons (from aromatic and resin fractions) of heavy oil is more than that of aliphatic carbons (from saturates) in the calcite and mica system, whereas a reverse trend is observed in the silica system. The charge distribution is non-uniform in the IL; however, the electrostatic interaction between the heavy oil and rock surface is dictated by the dipole moment of the rock surface.

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Section: Property Calculationscontrasting

confidence: 71%

Section: Property Calculationsmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Investigation of Adhesion between Heavy Oil/Bitumen and Reservoir Rock: A Molecular Dynamics Study

2020

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“…They found that the asphalt nanostructure was changed by interfacial moisture and water decreased adhesion energy regardless of the aggregate mineral type. Luo et al [ 17 ] performed MD simulations and showed that the anisotropy of aggregate surfaces played a significant role in adhesion energy between asphalt and aggregates. Gao et al [ 18 ] investigated the adhesive properties of bitumen–aggregate interfaces and found that non-bond interaction energy was the main effective factor in adhesion energy between the aggregate and asphalt and the moisture damage resistance of asphalt–aggregate interfaces depended on the chemistry of the mineral surface.…”

Section: Introductionmentioning

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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Applications of Molecular Dynamics in Asphalt Pavement Mixture Studies

Wan

Chu

Fwa

2022

Lecture Notes in Civil Engineering

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Molecular dynamics analysis of moisture effect on asphalt-aggregate adhesion considering anisotropic mineral surfaces

Cited by 88 publications

References 51 publications

Investigation of Adhesion between Heavy Oil/Bitumen and Reservoir Rock: A Molecular Dynamics Study

Investigation of Adhesion between Heavy Oil/Bitumen and Reservoir Rock: A Molecular Dynamics Study

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

Applications of Molecular Dynamics in Asphalt Pavement Mixture Studies

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