Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation

Long, Zhengwu; Zhou, Sijia; Jiang, Shaoting; Ma, Wenbo; Ding, Yanhuai; You, Lihua; Tang, Xianqiong; Xu, Fu

doi:10.1007/s00894-021-04697-1

Cited by 40 publications

(10 citation statements)

References 44 publications

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“…Guo et al used solubility parameters and binding energy of rubber-modified asphalt as indicators to study the effect of rubber admixtures and type on the compatibility of modified asphalt [ 14 ]. Long et al analyzed the compatibility of nano-SiO 2 with asphalt by solubility parameters and Flory-Huggins parameters, and the results showed that nano-SiO 2 could reduce the volatilization of saturated materials [ 15 ]. HU et al used MD simulation to analyze the interaction mechanism of modified asphalt molecular interfaces in terms of binding energy, mean square displacement, diffusion coefficient and relative concentration distribution [ 16 , 17 , 18 , 19 ].…”

Section: Introductionmentioning

confidence: 99%

Multi-Scale Characterization of High-Temperature Properties and Thermal Storage Stability Performance of Discarded-Mask-Modified Asphalt

Hui

Yang

et al. 2022

Materials

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In the context of the global pandemic of COVID-19, the use and disposal of medical masks have created a series of ethical and environmental issues. The purpose of this paper is to study and evaluate the high temperature properties and thermal storage stability of discarded-mask (DM)-modified asphalt from a multi-scale perspective using molecular dynamics (MD) simulation and experimental methods. A series of tests was conducted to evaluate the physical, rheological, thermal storage stability and microscopic properties of the samples. These tests include softening point, rotational viscosity, dynamic shear rheology (DSR), Fourier transform infrared (FT-IR) spectroscopy and molecular dynamics simulation. The results showed that the DM modifier could improve the softening point, rotational viscosity and rutting factor of the asphalt. After thermal storage, the DM-modified asphalt produced segregation. The difference in the softening point between the top and bottom of the sample increased from 2.2 °C to 17.1 °C when the DM modifier admixture was increased from 1% to 4%. FT-IR test results showed that the main component of the DM modifier was polypropylene, and the DM-modified asphalt was mainly a physical co-blending process. MD simulation results show that the DM modifier can increase the cohesive energy density (CED) and reduce the fractional free volume (FFV) of asphalt and reduce the binding energy between base asphalt and DM modifier. Multi-scale characterization reveals that DM modifiers can improve the high temperature performance and reduce the thermal storage stability of asphalt. It is noteworthy that both macroscopic tests and microscopic simulations show that 1% is an acceptable dosage level.

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Section: Introductionmentioning

confidence: 99%

Multi-Scale Characterization of High-Temperature Properties and Thermal Storage Stability Performance of Discarded-Mask-Modified Asphalt

Hui

Yang

et al. 2022

Materials

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“…Molecular dynamics (MD) is a virtual experimental method that is used to characterize the motion properties of a particle by solving the Newton motion equations (Feng et al, 2020;Long et al, 2021;Yao et al, 2019;You et al, 2020). MD can overcome the shortcomings of the aforementioned macroscopic experimental methods.…”

Section: Introductionmentioning

confidence: 99%

Towards an understanding of diffusion mechanism of bio-rejuvenators in aged asphalt binder through molecular dynamics simulation

Ding

Wang

et al. 2021

Journal of Cleaner Production

100

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“…However, the environmental pollution caused by cement utilization has not been completely solved. So far, the research work is mainly concentrated on understanding the inherent mechanisms of polymers through molecular dynamics simulations and micro-characterization technology [ 28 , 29 , 30 ]. There is still a lack of systematic research on the durability and microscopic mechanism of alkali-excited all-solid waste-based stabilized soils under sulfate erosion.…”

Section: Introductionmentioning

confidence: 99%

Experimental Study on Durability Degradation of Geopolymer-Stabilized Soil under Sulfate Erosion

Wang

Chen²,

Xia

et al. 2022

Materials

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In this study, the potential application of slag-fly ash-based geopolymers as stabilizers for soft soil in sulfate erosion areas was investigated to promote environmental protection and waste residue recycling. The changes in the physical and mechanical properties and microstructure characteristics of cement-stabilized soil/geopolymer-stabilized soil under sulfate erosion were comparatively studied through tests such as appearance change, mass change, strength development, and microscopic examination. The results show that the sulfate resistance of stabilized soil is significantly affected by the stabilizer type. In the sulfate environment, the cement-stabilized soil significantly deteriorates with erosion age due to the expansion stress induced by AFt, while the geopolymer-stabilized soil exhibits excellent sulfate resistance. The slag-fly ash ratio (10:0, 9:1, 8:2 and 7:3) is an important factor affecting the sulfate resistance of geopolymer-stabilized soils, and the preferred value occurs at 9:1 (G-2). When immersed for 90 d, the unconfined compressive strength value of G-2 is 7.13 MPa, and its strength retention coefficient is 86.6%. The N-A-S-H gel formed by the polymerization in the geopolymer contributes to hindering the intrusion of sulfate ions, thereby improving the sulfate resistance of stabilized soil. The research results can provide a reference for technology that stabilizes soil with industrial waste in sulfate erosion areas.

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Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation

Cited by 40 publications

References 44 publications

Multi-Scale Characterization of High-Temperature Properties and Thermal Storage Stability Performance of Discarded-Mask-Modified Asphalt

Multi-Scale Characterization of High-Temperature Properties and Thermal Storage Stability Performance of Discarded-Mask-Modified Asphalt

Towards an understanding of diffusion mechanism of bio-rejuvenators in aged asphalt binder through molecular dynamics simulation

Experimental Study on Durability Degradation of Geopolymer-Stabilized Soil under Sulfate Erosion

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