Agent-based modeling - Proof of concept application to membrane separation and hydrogen storage in a MOF

Modeling techniques such as molecular dynamics are often complicated and computationally expensive. This paper discusses agent-based modeling (ABM) as an alternative modeling approach that allows for any level of modeling complexity at a reasonable computational effort. The ABM framework is generally applicable for modeling complex systems. More specifically, ABM makes it possible to impose simple behaviors on individual “agents” which interact to produce an overall complex system behavior, thus facilitating the modeling of complex systems. To demonstrate the feasibility of ABM, we apply the approach to two problems: gas separation in an inorganic-organic membrane and hydrogen capture in a Metal-Organic Framework (MOF). The data collected from the models is consistent with experimental data suggesting that ABM is an effective modeling tool.