Publication and authors
6 th March 2026: https://pubs.acs.org/doi/10.1021/acsomega.5c12920
Autors: Carlos Alberto Martins Junior, Henrique Musseli Cezar, Daniela Andrade Damasceno, Caetano Rodrigues Miranda
Findings
Optimizing the separation of greenhouse gases, such as isolating carbon dioxide from nitrogen using carbon nanomaterials, is a critical challenge in mitigating climate change. To investigate these processes, molecular simulations must use accurate interaction potentials to avoid unrealistic predictions of thermodynamic properties.
However, standard models typically rely on Lorentz-Berthelot (LB) combining rules, which fail to accurately capture van der Waals interactions between nitrogen molecules and the carbon framework. By comparing these standard models with Density Functional Theory (DFT) calculations, the researchers demonstrated that LB rules significantly underestimate interaction energies. To overcome this, the team parametrized a new Lennard-Jones potential derived directly from DFT that correctly accounts for these forces. When applied to carbon nanotubes, the new potential predicts a higher and more accurate density of adsorbed nitrogen gas.
These findings highlight the critical impact of force field selection, providing a more reliable computational framework for studying gas separation technologies at the nanoscale.