Minisymposium Presentation

Heterogeneous surfaces, such as amorphous silica, are characterized by a variety of local atomic environments. The mutual disposition of individual local environments (i.e., different adsorption sites) impacts the adsorption behavior of gas molecules. The resulting adsorption landscape displays irregularly shaped patterns that must be segmented to resolve the complexity of the adsorption mechanisms. We propose an optimized segmentation protocol that allows the control of the extension and morphology of the segmented patterns. We optimize the segmentation protocol to predict the mean residence time of carbon dioxide within segmented regions, which allows the identification of regions where the residence time does not follow an exponential distribution. Thedeviation from the exponential distribution is the signature of the presence of surface defects on the amorphous surfaces. The residence time distributions serve to implement up-scaled adsorption models such as microkientic models. Next, we investigate the effect of the adsorption sites on the adsorption landscape to find a correlation between highly adsorptive regions and the underlyinglocal environment.