Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide

Xu, Zhenghong; Xiong, Zijia; Gong, Minghui; Zeng, Qing; Hong, Jinxiang; Fan, Jin

doi:10.1007/s00894-023-05768-1

J Mol Model

2023

DOI: 10.1007/s00894-023-05768-1

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Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide

Zhenghong Xu,

Zijia Xiong,

Minghui Gong

et al.

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Effect of lignin and TiO₂ on the structure and properties of PLA composites: Combine of simulation analysis and experimental results

Liu,

Song,

et al. 2024

J of Applied Polymer Sci

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In this paper, the foamed polylactic acid (PLA) composites with different ratios of titanium dioxide (TiO2) and lignin (Lg) are prepared. Molecular dynamics simulation analysis indicates that the fillers enhance the mechanical properties of the composites. The optimal foaming temperatures for PLA/Lg and PLA/TiO2 composites are found to be 110 and 100°C, respectively. The supercritical carbon dioxide foaming process is applied to get the foamed composites, and their mechanical and thermal properties are analyzed. The results show that the addition of TiO2 improves the melting point and compression properties of the PLA composites. Furthermore, the inclusion of Lg increases the molecular chain mobility, foaming multiplicity, and compression strength of the composite materials.

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Effect of lignin and TiO₂ on the structure and properties of PLA composites: Combine of simulation analysis and experimental results

Liu,

Song,

et al. 2024

J of Applied Polymer Sci

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Evaluation of pine needle oil recycled asphalt: Rheological characterization and molecular dynamics simulation

Yuan,

Li,

et al. 2024

Construction and Building Materials

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Enhancing arsenic immobilization in calcium arsenate slag through mineral phase reconstruction using copper slag via acid evaporation

Wang,

Xie,

et al. 2025

Process Safety and Environmental Protection

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Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide

Cited by 5 publications

References 44 publications

Effect of lignin and TiO₂ on the structure and properties of PLA composites: Combine of simulation analysis and experimental results

Effect of lignin and TiO₂ on the structure and properties of PLA composites: Combine of simulation analysis and experimental results

Evaluation of pine needle oil recycled asphalt: Rheological characterization and molecular dynamics simulation

Enhancing arsenic immobilization in calcium arsenate slag through mineral phase reconstruction using copper slag via acid evaporation

Contact Info

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About

Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide

Cited by 5 publications

References 44 publications

Effect of lignin and TiO2 on the structure and properties of PLA composites: Combine of simulation analysis and experimental results

Effect of lignin and TiO2 on the structure and properties of PLA composites: Combine of simulation analysis and experimental results

Evaluation of pine needle oil recycled asphalt: Rheological characterization and molecular dynamics simulation

Enhancing arsenic immobilization in calcium arsenate slag through mineral phase reconstruction using copper slag via acid evaporation

Contact Info

Product

Resources

About

Effect of lignin and TiO₂ on the structure and properties of PLA composites: Combine of simulation analysis and experimental results

Effect of lignin and TiO₂ on the structure and properties of PLA composites: Combine of simulation analysis and experimental results