LAUSR

To rationally design materials with desired properties, a modular approach based on volume- and shape-persistent nanobuilding blocks has been demonstrated recently. Constructing hierarchical supramolecular structures which span several length and energy scales is crucial to transfer and amplify the functionality of nanobuilding blocks to the bulk materials. Determination of soft material self-assembled structures thus plays a critical role in this approach; however, it is routinely the most time-consuming step due to the case-dependent sample preparation and insufficient number of X-ray and electron diffractions for direct structure determination. A rational thinking pathway for supramolecular structure determination is proposed in this article with covering a variety of essential concepts for a systematic case study. The scope of this article aims to guide newcomers in this field and expedite the molecular design screening for establishing a concrete relationship between molecular design and material properties—a part of the materials genome initiative.