Study on the Adhesion Performance of Asphalt-Calcium Silicate Hydrate Gel Interface in Semi-Flexible Pavement Materials Based on Molecular Dynamics

Hu, Bei; Huang, Wenke; Yu, Jianshe; Xiao, Zhicheng; Wu, Kuanghuai

doi:10.3390/ma14164406

Cited by 13 publications

(4 citation statements)

References 40 publications

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“…When the automobile exhaust gas is adsorbed in the TiO 2 channel, the two independent systems of vehicle exhaust and TiO 2 gradually become a whole system, and refer to other systems, the reduction of system energy is considered as the adhesion work [ 40 ]. In other words, the adhesion work is the difference between the total energy of a whole-body (formed by adsorption of automobile exhaust and TiO 2 ) and the sum of the surface energy of vehicle exhaust and TiO 2 respectively before adsorption.…”

Section: Resultsmentioning

confidence: 99%

Test study and molecular dynamics simulation of Fe3+ modified TiO2 absorbing automobile exhaust

et al. 2022

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With the growth of the economy, the number of automobiles on the road is fast growing, resulting in substantial environmental pollution from exhaust gas emissions. In the automobile factory, some improvements have been achieved by constructing devices to degrade automobile exhaust. However, although most of the vehicle exhaust emissions have met the national standards, the exhaust gas is superimposed at the same time period due to the increasing traffic volume, making the exhaust emissions seriously reduce the air quality. Therefore, the scholars in the road field began to study new road materials to degrade vehicle exhaust, which has gradually become one of the effective ways to reduce automobile exhaust. Photocatalyst materials have been widely concerned because of their ability to oxidize harmful gases by solar photocatalysis. Yet, the effect has been not satisfactory because of the small light response range of photocatalyst material, which restricts the catalytic effect. In this study, this paper attempts to use Fe3+ to modify the TiO2, which is one of the main photocatalytic materials, to expand the range of light reaction band and to improve the degradation effect of automobile exhaust. The degradation effects of ordinary TiO2 and modified TiO2 on automobile exhaust were compared by test system in the laboratory. The results show that the modified TiO2 can effectively improve the performance of vehicle exhaust degradation. Moreover, the molecular dynamics method was used to establish the channel model of TiO2, and the dynamic process of automobile exhaust diffusion and absorption was simulated. The diffusion law and adsorption process of different types of automobile exhaust gas such as NO, CO, and CO2 in the TiO2 channel were analyzed from the molecular scale through the radial concentration distribution and adsorption energy.

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Section: Resultsmentioning

confidence: 99%

Test study and molecular dynamics simulation of Fe3+ modified TiO2 absorbing automobile exhaust

et al. 2022

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“…The four representative molecules are asphaltene (C 149 H 177 N 3 O 2 S 2 ), resin (C59H85NOS), aromatic (C46H50S), and saturate (C 22 H 46 ), as shown in Figure 2 . The proportion of the four representative molecules in this model is calculated according to the mass ratio and molecular weight of each component in asphalt, in line with previous studies [ 36 , 37 ], as shown in Table 1 .…”

Section: Simulationmentioning

confidence: 93%

Study of the Microscopic Mechanism of Natural Rubber (Cis-1, 4-Polyisoprene, NR)/Polyethylene (PE) Modified Asphalt from the Perspective of Simulation

Chen

et al. 2022

Polymers

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This paper aims to study the interaction mechanism of waste tire/plastic modified asphalt from the microscopic perspective of molecules. Based on BIOVIA Materials Studio, a classic four-component asphalt model consisting of asphaltene (C149H177N3O2S2), resin (C59H85NOS), aromatic (C46H50S), and saturate (C22H46) was constructed. Waste tires are represented by natural rubber (NR), which uses cis-1, 4-polyisoprene as a repeating unit. In contrast, waste plastics are characterized by polyethylene (PE), whose optimum degree of polymerization is determined by the difference in solubility parameters. Then, the above molecular models are changed to a stable equilibrium state through the molecular dynamics process. Finally, the interaction process is analyzed and inferred using the indexes of radial distribution function, diffusion coefficient, and concentration distribution; further, the interaction mechanism is revealed. The results show that the optimal degree of polymerization of PE is 12, so the solubility parameter between PE and NR-modified asphalt is the lowest at 0.14 (J/cm3) 1/2. These models are in agreement with the characteristics of amorphous materials with the structures ordered in the short-range and long-range disordered. For NR-modified asphalt, the saturate moves fastest, and its diffusion coefficient reaches 0.0201, followed by that of the aromatic (0.0039). However, the molecule of NR ranks the slowest in the NR-modified asphalt. After the addition of PE, the diffusion coefficient of resin increased most significantly from 0.0020 to 0.0127. NR, PE, and asphaltene have a particular attraction with the lightweight components, thus changing to a more stable spatial structure. Therefore, using NR and PE-modified asphalt can change the interaction between asphalt molecules to form a more stable system. This method not only reduces the large waste disposal task but also provides a reference for the application of polymer materials in modified asphalt.

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“…It was obvious that both aggregates can adsorb ABA, but the gradient of the concentration distribution was different. The essence of the concentration curve is the uniformly spaced atomic density curve [48], which can characterize the degree of molecular aggregation at a certain distance [45]. The z-direction distribution of ABA on the surface of SiO 2 was uniform, while the distribution on the surface of CaCO 3 was uneven, especially the atomic density near the surface of the aggregate was higher, so that the adsorption of asphalt was stronger with CaCO 3 .…”

Section: Interaction Behavior Of Virgin and Short-term Aged Asphalt-a...mentioning

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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Study on the Adhesion Performance of Asphalt-Calcium Silicate Hydrate Gel Interface in Semi-Flexible Pavement Materials Based on Molecular Dynamics

Cited by 13 publications

References 40 publications

Test study and molecular dynamics simulation of Fe3+ modified TiO2 absorbing automobile exhaust

Test study and molecular dynamics simulation of Fe3+ modified TiO2 absorbing automobile exhaust

Study of the Microscopic Mechanism of Natural Rubber (Cis-1, 4-Polyisoprene, NR)/Polyethylene (PE) Modified Asphalt from the Perspective of Simulation

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

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