Molecular gels are a class of soft materials that have generated interest due to their potential uses in tissue engineering, sensing, remediation, and drug delivery, among many others. Despite increased interest in molecular gels, most gelators are discovered serendipitously. To solve this problem, we have developed a method to streamline the gelator discovery process based on the theory that one-dimensional interactions are a major factor in fiber formation.  We hypothesize that new gelators can be identified by examining the packing motifs in the solid-state structure. Although, our method has been successful, it relies on the user's chemical intuition rather than quantitative evidence. This presentation will describe our efforts to improve gelator prediction by utilizing crystal growth prediction methods to visualize and identify one-dimensional interactions in the solid state.

Streamlining gelator discovery via solid-state structural analysis

246th National Meeting (2013)

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