Effects of van der Waals Interaction on N2 Adsorption on Carbon Nanotubes: Proposal for New Force Field Parameters
Carlos Alberto Martins Junior, Henrique Musseli Cezar, Daniela Andrade Damasceno, Caetano Rodrigues Miranda
TL;DR
This paper shows that using the Lorentz–Berthelot combining rules leads to inaccurate predictions of nitrogen gas adsorption on carbon nanotubes, and proposes a better force field based on DFT calculations.
Contribution
A new Lennard–Jones potential parametrized with DFT and van der Waals interactions for improved accuracy in simulating N2 adsorption on carbon nanomaterials.
Findings
Lorentz–Berthelot underestimates interaction energies between N2 and carbon nanostructures.
The proposed DFT-based potential shows good agreement with ab initio calculations.
LB predicts lower nitrogen gas density in carbon nanotubes compared to the new potential.
Abstract
The separation of carbon dioxide (CO2) from nitrogen gas (N2) in flue gas has become an emerging strategy to mitigate climate change. Molecular simulations are valuable to provide insights for the gas separation process. A careful choice of force fields is required to avoid unrealistic predictions of thermodynamic properties. Most studies use Lorentz–Berthelot combining rules (LB) to obtain the interaction between different species. In this context, we verified how accurate LB is in describing the interaction of N2 molecules and carbon nanostructures by comparing the interaction energies of LB with those from density functional theory (DFT) calculations. Carbon nanomaterials were selected because they are considered promising materials to perform N2/CO2 separation. The results show that the LB underestimates the interaction energies and affects the prediction of the fundamental…
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Taxonomy
TopicsPhase Equilibria and Thermodynamics · Carbon Dioxide Capture Technologies · Membrane Separation and Gas Transport