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Context <p>Nanomaterial-modified epoxy coatings are considered an effective method for protecting concrete. Molecular dynamics (MD) simulations were used to study the effect of C<sub>3</sub>N<sub>5</sub> and its derivative C<sub>3</sub>N<sub>5</sub>-OH on the properties of epoxy coating, as well as the interfacial properties between epoxy coating and concrete. Three MD models were established and their properties were investigated in both dry and sodium chloride solution. Results indicate that doping the epoxy coating with C<sub>3</sub>N<sub>5</sub> and C<sub>3</sub>N<sub>5</sub>-OH reduces its free volume. The strength increases from 0.42 GPa to 0.70 GPa and 0.76 GPa after doping with C<sub>3</sub>N<sub>5</sub> and C<sub>3</sub>N<sub>5</sub>-OH, respectively. Similarly, the elastic modulus increases from 3.09 GPa to 4.26 GPa and 4.95 GPa, respectively. The addition of C<sub>3</sub>N<sub>5</sub> and C<sub>3</sub>N<sub>5</sub>-OH increases the interaction energy of epoxy from 99.3&#xa0;kcal/mol to 132.2&#xa0;kcal/mol and 167.2&#xa0;kcal/mol, respectively. Correspondingly, the adsorption distance decreases. The doping of C<sub>3</sub>N<sub>5</sub> effectively inhibits the diffusion of sodium chloride solution, mitigating its impact on the properties of the epoxy/concrete interface. This study demonstrates that C<sub>3</sub>N<sub>5</sub>-modified epoxy coatings are a promising solution for extending the service life of concrete structures.</p> Methods <p>The initial molecular model construction, cross-linked network generation, and the addition of NaCl solution were all completed using the Materials Studio software. MD simulations were conducted using LAMMPS software. The CVFF force field was selected for the epoxy resin composite layer, while the ClayFF force field was used for the CSH matrix.</p>

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An atomic-level investigation into the barrier properties of C3N5-modified epoxy composite coatings for concrete structures

  • 期刊论文

  • 发表日期：

    2026年2月3日

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  • Yongde Yao,
  • Fujian Tang,
  • Yufang He,
  • Zhibin Lin

摘要

Context

Nanomaterial-modified epoxy coatings are considered an effective method for protecting concrete. Molecular dynamics (MD) simulations were used to study the effect of C3N5 and its derivative C3N5-OH on the properties of epoxy coating, as well as the interfacial properties between epoxy coating and concrete. Three MD models were established and their properties were investigated in both dry and sodium chloride solution. Results indicate that doping the epoxy coating with C3N5 and C3N5-OH reduces its free volume. The strength increases from 0.42 GPa to 0.70 GPa and 0.76 GPa after doping with C3N5 and C3N5-OH, respectively. Similarly, the elastic modulus increases from 3.09 GPa to 4.26 GPa and 4.95 GPa, respectively. The addition of C3N5 and C3N5-OH increases the interaction energy of epoxy from 99.3 kcal/mol to 132.2 kcal/mol and 167.2 kcal/mol, respectively. Correspondingly, the adsorption distance decreases. The doping of C3N5 effectively inhibits the diffusion of sodium chloride solution, mitigating its impact on the properties of the epoxy/concrete interface. This study demonstrates that C3N5-modified epoxy coatings are a promising solution for extending the service life of concrete structures.

Methods

The initial molecular model construction, cross-linked network generation, and the addition of NaCl solution were all completed using the Materials Studio software. MD simulations were conducted using LAMMPS software. The CVFF force field was selected for the epoxy resin composite layer, while the ClayFF force field was used for the CSH matrix.