3 papers
Mechanical and adsorption properties of greenhouse gases filled carbon nanotubes
Daniela Andrade Damasceno, Henrique Musseli Cezar, Teresa Duarte Lanna +2
We investigate the mechanical and adsorption properties of single-walled carbon nanotubes (SWCNTs) filled with greenhouse gases through Grand Canonical Monte Carlo (GCMC) and Molec…
Revisiting greenhouse gases adsorption in carbon nanostructures: advances through a combined first-principles and molecular simulation approach
Henrique Musseli Cezar, Teresa Duarte Lanna, Daniela Andrade Damasceno +2
Carbon nanostructures are promising materials to improve the performance of current gas separation membrane technologies. From the molecular modeling perspective, an accurate descr…
Flow through deformed carbon nanotubes predicted by rigid and flexible water models
Bruno H. S. Mendonça, Elizane E. de Moraes, Alexsandro Kirch +4
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The result…