Study on compatibility mechanism of plasticizer and asphalt based on molecular dynamics

Gao, Yingli; Tian, Weiwei; Li, Yuelin; Zhu, Juncai; Liao, Meijie; Xie, Yutong

doi:10.1016/j.matdes.2023.111827

Cited by 20 publications

(7 citation statements)

References 44 publications

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“…Following the 12-component theory of asphalt, we developed a molecular model of asphalt and applied the same methodology to construct a water molecule, CNT cell, and CNT/SiC composite cell of comparable dimensions. 29 Utilizing the Forcite module, we explored the adhesion energy of water molecules to various cellular structures under a simulated temperature of 253 K.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

A Multilayer Photothermal Superhydrophobic Anti-Icing Coating Applied to Asphalt Pavement with Remarkable Wear Resistance

Peng,

Yang,

You

et al. 2024

ACS Appl. Mater. Interfaces

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Superhydrophobic surfaces exhibit considerable potential in road anti-icing applications due to their unique water-repellent properties. However, the nanorough structure of superhydrophobic coatings is highly susceptible to degradation under wheel rolling in practical applications. To maintain effective hydrophobicity under prolonged exposure to wheel rolling, a multilayer superhydrophobic anti-icing coating was developed. This coating utilizes antifreeze protein (AFP)-modified emulsified asphalt as the substrate with carbon nanotubes (CNTs) and silicon carbide (SiC) as surface coatings.Experimental results indicate that the inclusion of AFP enhances the viscosity of the emulsified asphalt, thereby stabilizing the nanorough structure of the coating. Even after 100 cycles of sandpaper grinding and 500 wheel rolls, the coating maintains robust hydrophobic properties. Moreover, when the coating is worn away by long-term high-strength loads, the exposed AFP-modified emulsified asphalt layer continues to exhibit effective anti-icing capabilities, significantly prolonging the complete freezing time of water droplets on its surface. Additionally, the incorporation of CNTs and SiC enhances the photothermal conversion performance, further improving the anti-icing efficiency of the coating under light irradiation. Overall, this coating shows promise for application in road anti-icing strategies.

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Section: Molecular Dynamics Simulationmentioning

confidence: 99%

A Multilayer Photothermal Superhydrophobic Anti-Icing Coating Applied to Asphalt Pavement with Remarkable Wear Resistance

Peng,

Yang,

You

et al. 2024

ACS Appl. Mater. Interfaces

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“…The spatial hindrance and electrostatic repulsion introduced by the added polycarboxylate superplasticizer have a significant impact on the interaction of cement particles at the water–solid activator interface. The uniform distribution of PC particles enhances flowability and other chemical properties [ 1 , 2 , 3 , 4 ]. Based on the form of the connection of its backbone and side chains, PCE can be roughly divided into two categories: polyester and polyether.…”

Section: Introductionmentioning

confidence: 99%

“…Polymerization pathways include copolymerization, grafting polymerization, and block polymerization, etc., which are also relatively simple. In addition, PCE has a better stability, and we rarely find phenomena such as stratification or precipitation [ 4 , 5 ]. Finally, the polycarboxylate water-reducing agent has a good flowability and low slump loss for concrete.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Modification of Polycarboxylate Superplasticizers—A Review

Xia,

Shi,

Xiang

et al. 2024

Materials

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The molecular-scale structural changes in polycarboxylic superplasticizer (PCE) can influence dispersion and water retention. Polycarboxylate superplasticizer, synthesized using different methods, may alter dispersion and water-reducing effects. The synthesis of PCE involves creating a novel macromolecular monomer with a controllable molecular mass, adjustable lipophilic, and hydrophilic moieties, as outlined in this study. This article reviews processes for synthesizing polycarboxylates and identifies the optimal method through orthogonal experiments to produce a modified polycarboxylate superplasticizer (PCE-P). The study investigated the effects of different PCE types and concentrations on the surface tension, fluidity, and ζ potential of cement paste. PCE-P, synthesized at room temperature, showed comparable performances in initial hydration and conversion rate in cement to PCE synthesized at high temperatures. PCE-P exhibited an increased slump but had a wider molecular weight distribution and longer main and side chains, leading to a 24.04% decrease in surface tension, indicating a good dispersibility.

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“…The hydration products of Portland cement allow these groups to attach to the products' surface, which also breaks down the flocculating structure between silicate particles while forming an adsorption layer. The steric hindrance and electrostatic repulsion of the polycarboxylate superplasticizer, when added, can significantly alter the interaction between cement particles at the interface between water and solid activator; this will improve flowability and other chemical properties once the Portland cement particles are evenly distributed [1][2][3][4]. Cement paste is a typical solid-liquid dispersion system, and the solid-liquid interface energy is a key parameter in determining the stability of the system.…”

Section: Introductionmentioning

confidence: 99%

“…He Yi et al [10] thought that the higher carboxyl group content of PCE molecules would facilitate the dispersion of cement particles. Chu Hongqiang et al [11] found that SO 4 2− would increase the dissolution concentration of Ca 2+ in calcium-silicate-hydrate gel (C-S-H), which increased polycarboxylate superplasticizer aggregates and sharply reduced PCE molecule dispersion in Portland cement. Therefore, it is necessary to strictly control the content of PCE in a concrete system.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Effects of Polyurethane-Modified Polycarboxylate at Ambient Temperature on the Characteristics of Cement with Supplementary Cementitious Materials

Xiang,

Zheng,

Zhang

et al. 2023

Polymers

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Via radical polymerization, three polyurethane-modified polycarboxylate molecules of various comb topologies were synthesized. This study investigated the effects of varying types and concentrations of supplementary cementitious materials (SCMs) on the surface tension, flowability, and zeta potential of cement. An elevation in the molar ratio between isoamyl alcohol polyoxyethylene (TPEG) and acrylic acid (AA) from 1:1 to 5:1 reduced the surface tension of the polycarboxylate molecule from 47.70 mN/m to 35.53 mN/m and increased flowability from 280 mm to 310 mm, as the results indicated. An increase in the SCM and polycarboxylate dosage proportionally decreased liquid-phase surface tension and increased flowability. A decrease in the water-to-cement (w/c) ratio from 0.5 to 0.3 corresponded to an observed increase in the zeta potential of cement pastes. However, a rise in the quantity of polycarboxylate and SCMs corresponded to a decrease in the zeta potential at a w/c ratio of 0.3.

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Study on compatibility mechanism of plasticizer and asphalt based on molecular dynamics

Cited by 20 publications

References 44 publications

A Multilayer Photothermal Superhydrophobic Anti-Icing Coating Applied to Asphalt Pavement with Remarkable Wear Resistance

A Multilayer Photothermal Superhydrophobic Anti-Icing Coating Applied to Asphalt Pavement with Remarkable Wear Resistance

Synthesis and Modification of Polycarboxylate Superplasticizers—A Review

Investigation of the Effects of Polyurethane-Modified Polycarboxylate at Ambient Temperature on the Characteristics of Cement with Supplementary Cementitious Materials

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