Development of novel force fields for modeling CO₂ capture in metal-organic frameworks

Force fields are employed in classical simulations to determine electrostatic interactions between adsorbates like CO₂ and metal-organic frameworks (MOF). Most of current molecular simulations rely on the availability of accurate experimental data to optimize the parameters of a force field. Simulations using these potentials are therefore most likely to be reliable when they are performed on systems similar to those for which the potential parameters were fitted. Ideally one would like to generate force fields without the need for experimental data, but directly from first principles. We are employing such an approach, the NEMO approach[1], for the study of the adsorption of CO₂ in MOFS. The NEMO method makes a consistent quantum-classical approach possible and is therefore intrinsically much better suited for multiscale treatments especially when studying those systems that have not yet been experimentally investigated. In this lecture I will present our novel force fields that describe the CO2-MOFs interaction and the results of Gran Canonical Monte Carlo simulations.