Keywords
density functional theory
electrical and sorption properties
poly(vinyl alcohol)
polymer nanocomposites
single- and double-walled carbon nanotubes
Abstract
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.
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