Functional materials based on carbon nanotubes, molecular liquids and electrolytes: Molecular Dynamics Simulation

Carbon nanotubes are a completely new carbon material that are expected to become typical raw material for nanotechnology, applied to such broad fields as composite materials, electronic devices, drug delivery nanocapsules.

One of the most interesting and promising is application of CNTs as electrode materials. Nanoporous carbon exhibits excellent charge-discharge properties and a stable cyclic life. Moreover, activated composite carbon films generate high specific capacitance, laying the foundation for a new generation of double-layer super-capacitors (SC). CNT provides an ideal model for investigating the microscopic details of fluid transport in these nanoporous carbon structures.

Within the current project, the influence of spatial confinements caused by internal space of Single Walled Carbon Nanotubes (SWCNTs) and Multi Walled Carbon Nanotubes (MWCNTs) on microscopic structure and particle dynamics of the confined non-aqueous molecular liquids acetonitrile, methanol, dimethyl sulphoxide (AN, MeOH, DMSO) and infinitively diluted solutions of Li+ in MeOH and solutions of Et4NBF4 of finite concentrations in AN are investigated conducting molecular dynamics (MD) simulations on them.

Responsible person

Oleh Kaluhin
PhD in Chemistry, Associate Professor
Phone: +380 (57) 707-55-56
E-mail: chemdean@karazin.ua