Structural water as an essential comonomer in supramolecular polymerization

Water is an essential comonomer in a supramolecular polymer that is used as a recyclable, water-activated glue.</jats:p

Functional materials discovery using energy–structure–function maps

Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from the strong and predictable bonding patterns found in metal–organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here we combine computational crystal structure prediction and property prediction to build energy–structure–function maps that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure as the only input. More generally, energy–structure–function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties

Additional Computational data (related to &quot;Functional materials discovery using energy&ndash;structure&ndash;function maps&quot; manuscript)

Dataset supports: Pulido, Angeles et al. (2017) Functional materials discovery using energy&ndash;structure&ndash;function maps. Nature. Computational data related to landscape of predicted crystal structures (*_Predicted_Structures.cif files), energy-structure-function maps (*_ESF_maps.txt and T2_*.txt files) and thermal stability of predicted crystal structures (*_Thermal_Stability_Results.txt) and a master README file related to &quot;Functional materials discovery using energy&ndash;structure&ndash;function maps&quot; Nature manuscript. Funded by EPSRC (Chemical Synthesis of Transformative Extended Materials; EP/H000925/1). </span