3 papers
cond-mat.mtrl-sci2022
Thermal decomposition of hydrated graphite oxide: A computational study
Andrii Kyrylchuk, Pranav Surabhi, David Tománek
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory.…
cond-mat.mtrl-sci2021
Flow of Polar and Nonpolar Liquids through Nanotubes: A Computational Study
Andrii Kyrylchuk, David Tománek
We perform ab initio density functional calculations to study the flow of water, methanol and dimethyl ether through nanotubes of carbon and boron nitride with different diameters…
cond-mat.mtrl-sci2019
Designing an All-Carbon Membrane for Water Desalination
David Tománek, Andrii Kyrylchuk
We design an all-carbon membrane for the filtration and desalination of water. A unique layered assembly of carbon nanostructures including graphite oxide (GO), buckypaper consisti…