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湿度对大尺寸石墨烯片与水泥基复合材料之间界面脱粘行为的影响
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Abstract:
本文采用分子动力学(MD)模拟研究了石墨烯(G)在水化硅酸钙(C-S-H)基体上的界面脱粘行为。研究了界面水分含量对石墨烯在水泥基复合材料上脱粘行为的影响。模拟结果表明，石墨烯与硅酸钙水合物之间仅存在范德华力，界面粘结强度较弱，脱粘性能较差。石墨烯的脱粘能随着界面含水量的增加而降低，这表明水分侵入会削弱石墨烯与水化硅酸钙之间的粘结作用，并降低石墨烯在水化硅酸钙基底上脱粘的难度。在纳米尺度下探究湿度影响下石墨烯在水化硅酸钙上的粘附行为，对于理解基本的粘附机制、优化复合材料性能以及推动相关学科的发展都具有重要意义。
This paper investigates interface debonding behavior of graphene (G) on calcium silicate hydrate (C-S-H) substrate using molecular dynamics (MD) simulations. Effect of interfacial water content on the debonding behavior of graphene on cement-based composites was studied. Simulation results reveal that there is only van der Waals force between G and C-S-H, the interface bonding strength is weak, and the debonding properties are low. The debonding energy of graphene decreases with the increase of interfacial water content, indicating that water intrusion will weaken the binding effect of G and C-S-H, and reduce the difficulty of graphene’s debonding on C-S-H substrate. Exploring the adhesion behavior of graphene on CSH under the influence of humidity at the nanoscale is of great significance for understanding the basic adhesion mechanism, optimizing composite material properties, and promoting the development of related disciplines.
| [1] | Geim, A.K. (2009) Graphene: Status and Prospects. Science, 324, 1530-1534. https://doi.org/10.1126/science.1158877 |
| [2] | Banhart, F., Kotakoski, J. and Krasheninnikov, A.V. (2010) Structural Defects in Graphene. ACS Nano, 5, 26-41. https://doi.org/10.1021/nn102598m |
| [3] | Miao, X., Xing, Y., Zheng, H., Liu, Q., Hu, M. and Guo, J. (2023) Effects of Hybrid Graphene Oxide-Nanosilica on Calcium Silicate Hydrate in the Simulation Environment and Cement. ACS Omega, 8, 22975-22983. https://doi.org/10.1021/acsomega.3c02050 |
| [4] | Balandin, A.A., Ghosh, S., Bao, W., Calizo, I., Teweldebrhan, D., Miao, F., et al. (2008) Superior Thermal Conductivity of Single-Layer Graphene. Nano Letters, 8, 902-907. https://doi.org/10.1021/nl0731872 |
| [5] | Yang, Y., Cao, J., Wei, N., Meng, D., Wang, L., Ren, G., et al. (2019) Thermal Conductivity of Defective Graphene Oxide: A Molecular Dynamic Study. Molecules, 24, Article No. 1103. https://doi.org/10.3390/molecules24061103 |
| [6] | Chen, D., Feng, H. and Li, J. (2012) Graphene Oxide: Preparation, Functionalization, and Electrochemical Applications. Chemical Reviews, 112, 6027-6053. https://doi.org/10.1021/cr300115g |
| [7] | Kai, M.F., Zhang, L.W. and Liew, K.M. (2019) Graphene and Graphene Oxide in Calcium Silicate Hydrates: Chemical Reactions, Mechanical Behavior and Interfacial Sliding. Carbon, 146, 181-193. https://doi.org/10.1016/j.carbon.2019.01.097 |
| [8] | Dai, Z., Lu, N., Liechti, K.M. and Huang, R. (2020) Mechanics at the Interfaces of 2D Materials: Challenges and Opportunities. Current Opinion in Solid State and Materials Science, 24, Article ID: 100837. https://doi.org/10.1016/j.cossms.2020.100837 |
| [9] | Ghazizadeh, S., Duffour, P., Skipper, N.T., Billing, M. and Bai, Y. (2017) An Investigation into the Colloidal Stability of Graphene Oxide Nano-Layers in Alite Paste. Cement and Concrete Research, 99, 116-128. https://doi.org/10.1016/j.cemconres.2017.05.011 |
| [10] | Lin, W., Zhang, C., Fu, J. and Xin, H. (2018) Dynamic Mechanical Behaviors of Calcium Silicate Hydrate under Shock Compression Loading Using Molecular Dynamics Simulation. Journal of Non-Crystalline Solids, 500, 482-486. https://doi.org/10.1016/j.jnoncrysol.2018.09.007 |
| [11] | Fan, D., Lue, L. and Yang, S. (2017) Molecular Dynamics Study of Interfacial Stress Transfer in Graphene-Oxide Cementitious Composites. Computational Materials Science, 139, 56-64. https://doi.org/10.1016/j.commatsci.2017.07.034 |
| [12] | Zhao, L., Guo, X., Song, L., Song, Y., Dai, G. and Liu, J. (2020) An Intensive Review on the Role of Graphene Oxide in Cement-Based Materials. Construction and Building Materials, 241, Article ID: 117939. https://doi.org/10.1016/j.conbuildmat.2019.117939 |
| [13] | Yang, Y., Cao, J., Wu, P., Luo, T., Liang, T., Yin, H., et al. (2024) Effect of Temperature on Interface Debonding Behavior of Graphene/Graphene-Oxide on Cement-Based Composites. Surfaces and Interfaces, 47, Article ID: 104198. https://doi.org/10.1016/j.surfin.2024.104198 |
| [14] | Mukherjee, K., Rajender, A. and Samanta, A.K. (2023) A Review on the Fresh Properties, Mechanical and Durability Performance of Graphene-Based Cement Composites. Materials Today: Proceedings. https://doi.org/10.1016/j.matpr.2023.04.500 |
| [15] | Hou, D., Zhang, W., Chen, Z., Zheng, Q., Sun, G. and Liang, R. (2021) A Molecular Dynamics Study of Silicene Reinforced Cement Composite at Different Humidity: Surface Structure, Bonding, and Mechanical Properties. Construction and Building Materials, 291, Article ID: 123242. https://doi.org/10.1016/j.conbuildmat.2021.123242 |
| [16] | Fan, L., Song, F., Xu, J., Wang, H. and Wang, F. (2024) Interlayer Sp3 Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer. ACS Omega, 9, 10343-10352. https://doi.org/10.1021/acsomega.3c07943 |
| [17] | Liang, T., Lai, Y., Hou, D., Pei, W., Wang, M., Yu, F., et al. (2023) Molecular Dynamics Simulation Investigation on the Anti-Freezing Mechanisms of CSH-GS/GO Interfaces. Construction and Building Materials, 369, Article ID: 130581. https://doi.org/10.1016/j.conbuildmat.2023.130581 |
