While there's great software for fitting PDFs, there's a lack of software to quickly and simply simulate PDFs. This is especially useful when trying to understand measured PDFs without wanting to do any refienments. To fill this gap, I developed a little tool called xPDFsim: xpdfsim.readthedocs.io
This method could be interesting since it offers a way to manipulate the local coordination environment in MOF glasses. Furthermore, we showed that the addition phenanthroline reduces the connectivity of the corresponding ZIF glasses, offering a unique way to manipulate the topology of glassy MOFs.
Specifically, we let ZIFs react with the chelating ligand phenanthroline. Heating and subsequent cooling of a mixture of these two components leads to the formation of homogenous glasses. We showed that this not only works for meltable ZIFs, but also for the usually non-meltable ZIF-12.
