6 papers
clusttraj: A Solvent-Informed Clustering Tool for Molecular Modeling
Rafael Bicudo Ribeiro, Henrique Musseli Cezar
Clustering techniques are consolidated as a powerful strategy for analyzing the extensive data generated from molecular modeling. In particular, some tools have been developed to c…
Learning atomic forces from uncertainty-calibrated adversarial attacks
Henrique Musseli Cezar, Tilmann Bodenstein, Henrik Andersen Sveinsson +3
Adversarial approaches, which intentionally challenge machine learning models by generating difficult examples, are increasingly being adopted to improve machine learning interatom…
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…