Investigation of the conductive properties of composite polymer materials based on polyvinyl alcohol doped with single- and double-walled carbon nanotubes

The development of nanotechnology requires more advanced computer modeling methods to study the properties of nanoparticles and clusters. These particles are the main “building material” in nanotechnology, determining the unique properties of the created products. Computer modeling makes it possible to predict the behavior of nanoparticles, their interaction with the environment and with each other, as well as optimize the processes of their synthesis and application. Due to their lightness and flexibility, conductive polymers open up new possibilities for the development of flexible and wearable electronics. Currently, research is quite widespread on the creation of new polymer materials, which are obtained by modifying known polymers with various fillers, including nanomaterials. One of the well-known nanomaterials is carbon nanotubes. The existing applications of nanotubes are almost limitless. In this work, the well-known polymer polyvinyl alcohol and carbon nanotubes are chosen as the main objects. A theoretical study of the possibility of creating a stable Polymer-CNT complex using the quantum chemical calculation method DFT has been performed. Single- and double-walled carbon nanotubes were used in the study. The mechanism of interaction of nanotubes with fragments of polyvinyl alcohol has been studied. The electron-energy structure of the obtained polymer nanocomposites is analyzed and a conclusion is made about the conductive properties of the resulting complex.