The Impact of Adsorbate Density Models on the Simulation of Water Sorption on Nanoporous Materials for Heat Storage

AbstractThe study of water sorption in microporous materials is of increasing interest, particularly in the context of heat storage applications. The potential-theory of micropore volume filling pioneered by Polanyi and Dubinin is a very useful tool for the description of adsorption equilibria. Based on one single characteristic curve, the system can be extensively characterised in terms of isotherms, isobars, isosteres, enthalpies etc. However, the mathematical description of the adsorbate density's temperature dependence has a significant impact especially on the estimation of the energetically relevant adsorption enthalpies. Here, we evaluate and compare different models existing in the literature and elucidate those leading to realistic predictions of adsorption enthalpies. This is an important prerequisite for accurate simulations of heat and mass transport ranging from the laboratory scale right up to the reactor level of the heat store