Thermally Conductive Self-Healing Nanoporous Materials Based on Hydrogen-Bonded Organic Frameworks

Hydrogen-bonded organic frameworks (HOFs) are a class of nanoporous crystalline materials formed by the assembly of organic building blocks that are held together by a network of hydrogen-bonding interactions. Herein, we show that the dynamic and responsive nature of these hydrogen-bonding interactions endows HOFs with a host of unique physical properties that combine ultraflexibility, high thermal conductivities, and the ability to "self-heal". Our systematic atomistic simulations reveal that their unique mechanical properties arise from the ability of the hydrogen-bond arrays to absorb and dissipate energy during deformation. Moreover, we also show that these materials demonstrate relatively high thermal conductivities for porous crystals with low mass densities due to their extended periodic framework structure that is comprised of light atoms. Our results reveal that HOFs mark a new regime of material design combining multifunctional properties that make them ideal candidates for gas storage and separation, flexible electronics, and thermal switching applications.