Adsorption of CO2, N2, CH4, and their mixtures on silicalite: A critical evaluation of force fields

Abstract

The use of molecular simulation has been growing in the field of engineering, fueled not just by the advances in computational power but also on the availability of reliable software. One potential use of molecular simulation is related to the screening of materials for a specific application. The reliability of molecular simulation results depends on the trustworthiness of the force field used, which for engineering purposes should be as simple as possible. This work provides an evaluation of the potential accuracy cost of using simple generic force fields to predict the adsorption of CO2, CH4, N2 and their mixtures on MFI. We employed the GCMC technique for this investigation. Different models and force fields to describe adsorbates and adsorbent were tested. The force fields performances were estimated through comparison with available adsorption experimental data. Transferability was evaluated on the prediction of pure and mixtures adsorption on CHA, LTA and FER. The results showed that a simple force field presented similar performance when compared to a more sophisticated one.