Classical molecular simulations can be a powerful tool in the research of materials for carbon capture and storage. The quality of the simulations is, however, limited by the force fields used to describe the interactions between particles. In the absence of specific parametrization for the system of interest, often researchers rely on approximations such as the Lorentz-Berthelot rule, which can be used to obtain mixed parameters between two species.
By systematically investigating many force fields for the interaction of carbon nanomaterials with greenhouse gases and the Lorentz-Berthelot rule, the authors show that these mixing rules provide parameters that cannot describe the interfacial interactions. Parametrizing a new set of parameters for the mixed terms, a much better description of these interactions in comparison with first-principles calculations is obtained.
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Published: October 24th 2024.
Paper: https://www.sciencedirect.com/science/article/pii/S0169433224013722