18 citations · 36 across the 7 of their papers we have counts for
7 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…
Effects of van der Waals interaction on the N adsorption on carbon nanotubes: proposal of new force field parameters
Carlos Alberto Martins Junior, Henrique Musseli Cezar, Daniela Andrade Damasceno +1
The separation of carbon dioxide CO from nitrogen gas (N), the main component of flue gas, has become an emerging action to mitigate climate change. Feasible and efficient…
Water adsorption in ultrathin silica nanotubes
Henrique Musseli Cezar, Caetano Rodrigues Miranda
Silica (SiO) nanotubes (NTs) are used in a wide range of applications that go from sensors to nanofluidics. Currently, these NTs can be grown with diameters as small as 3 nm, w…
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…
Magnetic ordering phase transition and abnormal brittleness in dilute Fe-Mn solid solution
Wei Liu, Yunfeng Liang, Xiangyan Li +8
Experiments showed that solute Mn in bcc iron is in antiferromagnetic (AFM) coupling with iron neighbours below 2 at.% Mn, but is in ferromagnetic (FM) coupling at higher concentra…
Ethanol chemisorption on core-shell Pt-nanoparticles: an ab-initio study
Vagner A. Rigo, Caetano R. Miranda, Francesca Baletto
By means of ab-initio calculations, we have investigated the chemisorption paroperties of ethanol onto segregating binary nanoalloys. We select nanostructures with icosahedral shap…
Temperature effects on dislocation core energies in silicon and germanium
Caetano R. Miranda, Ricardo W. Nunes, A. Antonelli
Temperature effects on the energetics of the 90-degree partial dislocation in silicon and germanium are investigated, using non-equilibrium methods to estimate free energies, coupl…