1 citations · 1 across the 3 of their papers we have counts for
3 papers
Scalable Bayesian Optimization for High-Dimensional Coarse-Grained Model Parameterization
Carlos A. Martins Junior, Daniela A. Damasceno, Keat Yung Hue +3
Coarse-grained (CG) force field models are extensively utilised in material simulations due to their scalability. Traditionally, these models are parameterized using hybrid strateg…
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…