The directed self-assembly (DSA) of block copolymers provides great opportunities in creating ordered nanostructure arrays with sub-10 nm feature sizes. Further miniaturization in the periodicity can be aided by amphiphilic, liquid-crystalline (LC) molecules that incorporate highly incompatible segments. The formation of these LC phases is dictated by short-range intermolecular forces and shape anisotropy. In this work, molecular dynamics (MD) simulations with transferable force fields were used as a predictive tool to design a class of symmetric “triblock” amphiphiles containing polyalcohol and hydrocarbon blocks. In the solvent-free state, these molecules exhibit thermotropic liquid crystalline behavior, and are capable of self-assembling into ordered morphologies including lamellae and perforated lamellae. The periodic domain sizes for these morphologies are as small as 1.2 nm. At higher temperatures in the vicinity of the order-disorder transition, the disordered phases are found to be locally segregated, but without long-range order. Analysis of the hydrogen-bonded networks reveals the presence of co-continuous structures with even smaller characteristic dimensions than their ordered phases. Structural analysis provides molecular-level details in both ordered and disordered states, and their phase behavior and structure are also compared with symmetric triblock copolymers.<br/>

From order to disorder: Computational design of triblock amphiphiles that self-assemble with 1-nm domains

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.