Articles you may be interested inInfluence of erbium on the electronic structure of Fe ( 65 − x ) Mo 14 C 15 B 6 Er x ( x = 0 , 1 , 2 ) bulk metallic glasses

X-ray scattering patterns from these high free-volume polymeric glasses contain a feature strongly associated with porosity; it is sensitive to time, temperature and film thickness in a manner consistent with physical aging, which impacts membrane performance in gas separations.

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The design of a new class of materials, called organic molecules of intrinsic microporosity (OMIMs), incorporates awkward, concave shapes to prevent efficient packing of molecules, resulting in microporosity. This work presents predictive molecular simulations and experimental wide-angle X-ray scattering (WAXS) for a series of biphenyl-core OMIMs with varying end-group geometries. Development of the utilized simulation protocol was based on comparison of several simulation methods to WAXS patterns. In addition, examination of the simulated structures has facilitated the assignment of WAXS features to specific intra- and intermolecular distances, making this a useful tool for characterizing the packing behavior of this class of materials. Analysis of the simulations suggested that OMIMs had greater microporosity when the molecules were the most shape-persistent, which required rigid structures and bulky end groups. The simulation protocol presented here allows for predictive, presynthesis screening of OMIMs and similar complex molecules to enhance understanding of their structures and aid in future design efforts.