CMC/SWCNT biocomposites: A combined study on experiments, molecular simulations and continuum models

• Published in: Materials today communications Vol. 39; p. 108819
• Main Authors: Mergen, Ömer Bahadır, Gul, Ufuk, Kacar, Gokhan, Arda, Ertan, Aydogdu, Metin
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2024
• Subjects: Biocomposite; Continuum model; Molecular dynamics simulations; Physical properties; Continuum model; Molecular dynamics simulations; Biocomposite; Physical properties
• ISSN: 2352-4928; 2352-4928
• DOI: 10.1016/j.mtcomm.2024.108819

A comprehensive study is carried out including experimental, molecular dynamics (MD) simulations and continuum modelling of Carboxymethyl cellulose/Single walled carbon nanotube (CMC/SWCNT) biocomposites. The electrical, optical, and mechanical properties of CMC/SWCNT biocomposites were investigated in the experimental part of this work. In the result of measurements, it was determined that electrical conductivity (σdc), absorbance level (A) and tensile modulus (E) of the composites increased significantly with the increase of SWCNT content in the CMC matrix. These physical changes in the CMC/SWCNT composites were explained by the percolation theory and the electrical and optical percolation thresholds (Rσ and Rop) and the critical exponents (βσ and βop) of these composites were calculated. In addition, MD simulations were performed to estimate the material properties for the polymer composite structures. The results of the tensile test experiments were found to qualitatively overlap with the experiments at low concentration range. Moreover, a homogenous distribution of SWCNTs were observed in the CMC matrix together with a strong level of interactions in between. In the continuum modelling a two parameters augmentation model is used. A coupled Mori-Tanaka-self consistent method is utilized when obtaining effective properties of composites. Experimental, MD and continuum modelling results of composites were compared and reasonable agreement was obtained between results. [Display omitted] •CMC/SWCNT biocomposites were prepared by solution mixing and ultrasonic method.•MD simulations are used to predict material properties of biocomposite structures.•In the continuum modelling a two parameters augmentation model is used.•A coupled MT-SC method is utilized when obtaining effective properties of composites.