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Research & Development in Material Science

Introduction to Molecular Dynamics Simulation of a Cement Paste Structure Including Single Walled Carbon Nanotubes

Submission: November 10, 2022;Published: November 23, 2022

DOI: 10.31031/RDMS.2022.18.000932

ISSN : 2576-8840
Volume18 Issue2


This work analyzed the effect of the addition of single-wall carbon nanotubes (SWCNTs) in cement composites through Molecular Dynamic simulations. To model the atomic structure of the cement composed of a Calcium Silicate Hydrates (C-S-H) gel, Tobermorite 11Å was chosen. SWCNTs type Armchair (3,3) incorporated into the tobermorite structure in four different quantities (0.00%, 1.22%, 2.55% and 4.00% by weight of Tobermorite 11Å) were tested through simulations of applied uniaxial pressure, as well as simulations of applied electrical field, to study the effect of the concentration of carbon nanotubes in the cement composite. Results exhibited a higher tensile strength and a higher Young’s Modulus for the model Tob-CNT(4.00wt%) with values of 14.27GPa and 165.46GPa, respectively, while the model Tob-CNT(2.55wt.%) showed a stronger converse piezoelectric response with a calculated d33 of 8.62pC/N. It is therefore a promising method to develop a “multifunctional smart concrete” that can be designed to provide mechanical resistance, thermal control, self-monitoring and energy management..

Keywords: Carbon nanotubes; Physical properties; Smart cement; Sensor

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