Expanded Wang-Landau simulations: Towards a partition function-based prediction of properties for single component systems, mixtures and adsorbed phases

Conventional simulation methods are carried out for a given set of thermodynamic conditions and they generally provide access to a few thermodynamic properties. However, the development of recent and powerful sampling methods, like the Wang-Landau sampling, has allowed for the direct evaluation of the density of states of a system. In recent work, we proposed an approach, known as Expanded Wang-Landau simulations, that yields highly accurate estimates of the grand-canonical partition function for a wide range of applications, ranging from the bulk to fluids confined in nanoporous materials. This, in turn, yields all thermodynamic properties. In particular, we show how this approach gives access to properties that are notoriously difficult to compute, including free energy and entropy, thereby shedding light on e.g. adsorption or assembly processes.