Talayero Carlos, Lado-Touriño Isabel, Aït-Salem Omar, Ramos Ismael Sánchez, Páez-Pavón Alicia, G Merodio-Perea Rosario
Engineering Department, School of Architecture, Engineering and Design, Universidad Europea de Madrid, 28670 Villaviciosa de Odón, Spain.
Hexagon HMI, 28050 Madrid, Spain.
Materials (Basel). 2023 Feb 28;16(5):1992. doi: 10.3390/ma16051992.
Carbon nanotubes (CNTs) are nanometer-sized structures that can be used to reinforce cement matrices. The extent to which the mechanical properties are improved depends on the interfacial characteristics of the resulting materials, that is, on the interactions established between the CNTs and the cement. The experimental characterization of these interfaces is still impeded by technical limitations. The use of simulation methods has a great potential to give information about systems lacking experimental information. In this work, molecular dynamics (MD) and molecular mechanics (MM) were used in conjunction with finite element simulations to study the interfacial shear strength (ISS) of a structure formed by a pristine single-walled CNT (SWCNT) inserted in a tobermorite crystal. The results show that, for a constant SWCNT length, ISS values increase when the SWCNT radius increases, while for a constant SWCNT radius, shorter lengths enhance ISS values.
碳纳米管（CNTs）是纳米级结构，可用于增强水泥基体。力学性能提高的程度取决于所得材料的界面特性，即取决于碳纳米管与水泥之间建立的相互作用。这些界面的实验表征仍受到技术限制的阻碍。使用模拟方法有很大潜力提供有关缺乏实验信息的系统的信息。在这项工作中，分子动力学（MD）和分子力学（MM）与有限元模拟结合使用，以研究插入雪硅钙石晶体中的原始单壁碳纳米管（SWCNT）形成的结构的界面剪切强度（ISS）。结果表明，对于恒定的单壁碳纳米管长度，当单壁碳纳米管半径增加时，界面剪切强度值增加，而对于恒定的单壁碳纳米管半径，较短的长度会提高界面剪切强度值。
