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<p>To address the performance shortcomings of traditional cement-based material, and simultaneously respond to the dual industrial goals of “high-performance material research and development” and “low-carbon emission reduction”, the effects of the synergistic interaction of cellulose nanofibers (CNFs) and multi-walled carbon nanotubes (MWCNTs) on the microstructure, mechanical properties and CO<sub>2</sub> emissions of cement-based composites were studied. The results showed that the composite with a combined dosage of 0.05% CNFs and 0.025% MWCNTs (by mass of cementitious material) exhibited the best overall performance enhancement. In addition, CNFs promote the nucleation of hydration products with the help of surface groups, and MWCNTs guide the directional growth of crystals to optimize the microstructure. The introduction of CNFs also effectively improved the dispersion of MWCNTs and alleviated their agglomeration problems. By combining molecular dynamics theory and shear lag theory, quantitative analysis demonstrates that incorporating CNFs significantly enhances the normalized hydrogen bond density and stress transfer efficiency (by ~ 41.7% and 59.85%, respectively, at 50% CNT spatial proportion). Concurrently, CNFs reduces the disparity in the influence of bond length versus bond angle on interfacial bond energy by 42.7–45.3%, thereby strengthening the interfacial mechanics of MWCNTs/Calcium silicate hydrate (MWCNTs/C-S-H) nanocomposites. Even in the case of excessive MWCNT dosage (0.05%), the CO<sub>2</sub> emission reduction increased significantly from 36.53&#xa0;kg/m<sup>3</sup> to 197.38&#xa0;kg/m<sup>3</sup> as the CNFs dosage increased from 0% to 0.05%. These findings provide a theoretical basis for the use of multi-scale nanomaterials to steadily reduce CO<sub>2</sub> emissions while strengthening the design of high-strength cement-based materials.</p>

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Regulation of mechanical properties, microstructure, and CO2 emissions of cement-based composites using CNF/MWCNT nano-additives: a combined molecular dynamics and experimental study

  • 期刊论文

  • 发表日期：

    2026年3月18日

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  • Lei Fan,
  • Chengtao Wu,
  • Yunyun Tong,
  • Qiannan Wang,
  • Fangyuan Song,
  • Hongwei Wang,
  • Feng Li,
  • Xiaohan Ji,
  • Wang Zhang,
  • Guangyan Liu,
  • Mengya Li

摘要

To address the performance shortcomings of traditional cement-based material, and simultaneously respond to the dual industrial goals of “high-performance material research and development” and “low-carbon emission reduction”, the effects of the synergistic interaction of cellulose nanofibers (CNFs) and multi-walled carbon nanotubes (MWCNTs) on the microstructure, mechanical properties and CO2 emissions of cement-based composites were studied. The results showed that the composite with a combined dosage of 0.05% CNFs and 0.025% MWCNTs (by mass of cementitious material) exhibited the best overall performance enhancement. In addition, CNFs promote the nucleation of hydration products with the help of surface groups, and MWCNTs guide the directional growth of crystals to optimize the microstructure. The introduction of CNFs also effectively improved the dispersion of MWCNTs and alleviated their agglomeration problems. By combining molecular dynamics theory and shear lag theory, quantitative analysis demonstrates that incorporating CNFs significantly enhances the normalized hydrogen bond density and stress transfer efficiency (by ~ 41.7% and 59.85%, respectively, at 50% CNT spatial proportion). Concurrently, CNFs reduces the disparity in the influence of bond length versus bond angle on interfacial bond energy by 42.7–45.3%, thereby strengthening the interfacial mechanics of MWCNTs/Calcium silicate hydrate (MWCNTs/C-S-H) nanocomposites. Even in the case of excessive MWCNT dosage (0.05%), the CO2 emission reduction increased significantly from 36.53 kg/m3 to 197.38 kg/m3 as the CNFs dosage increased from 0% to 0.05%. These findings provide a theoretical basis for the use of multi-scale nanomaterials to steadily reduce CO2 emissions while strengthening the design of high-strength cement-based materials.