Molecular Dynamics Simulations of the Mechanical Properties of Cement Reinforced With Carbon Nanotubes

  1. Rosario G. Merodio Perea 1
  2. Alicia Páez Pavón 1
  3. Carlos Talayero 1
  4. Andrea Galán Salazar 1
  5. Omar Aït Salem
  6. Isabel Lado Touriño 1
  1. 1 Universidad Europea de Madrid
    info

    Universidad Europea de Madrid

    Madrid, España

    ROR https://ror.org/04dp46240

Actas:
Smart Materials 2021

Editorial: Smart Materials 2021

Año de publicación: 2021

Tipo: Aportación congreso

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Resumen

The theoretical study of the properties and structure of cement can be carried out by means of various molecular simulation techniques, among which the molecular dynamics method stands out, since it allows addressing the study of systems that, due to their chemical complexity, must be represented by a large number of atoms. In this work, we present the results of molecular dynamics simulations of the mechanical properties of cement reinforced with carbon nanotubes. The models consist of functionalized and pristine single-walled carbon nanotubes (SWCNTs) inserted into a tobermorite crystal, which is accepted to be a good representation of the cement structure. In order to reinforce the mechanical properties, the SWCNT has been introduced into the holes of the tobermorite structure, to get the greatest possible contact between their surfaces. The goal of this work is to study the influence of the type of functionalization of the SWCNTs on the mechanical properties of the composite. The results obtained suggest that functionalized nanotubes perform better than pristine nanotubes, improving the Young modulus of the tobermorite, which increases proportionally to the number of functionals groups added to the SWCNT.