Molecule that Self-assembles into Flower-shaped Crystalline Patterns

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Specifically, Flood said, the ability to alternate different molecules in highly ordered patterns is a key step in creating organic electronics, a new class of material whose applications include highly efficient solar panels and advanced computer circuitry.

"The best solar cells right now are made of extremely pure silicon, which requires a very precise -- and expensive -- production process," Tait said. "But if we can create extremely pure, self-assembling organic materials, controlling the order of their interfaces and components at the molecular level, the performance of these organic materials will improve significantly, and their costs will go down."

Most important for the creation of new molecular structures, the IU team will use the grant to develop computer-aided design software enabling virtual experimentation with the potential to examine the millions of molecular compounds of interest to material scientists.

Currently, Flood explained, scientists must engage in an arduous and time-consuming process of trial-and-error to design new structures with highly specialized properties since no blueprint exists for how molecules will react upon coming into contact with each other. But with virtual experimentation, molecular engineers could screen 100 potential molecular combinations over 100 days, only then devoting time and resources to synthesize the top five candidates, which can itself require about 100 days per compound, creating enormous time-savings.

"CAD software is prevalent in electrical, mechanical and civil engineering, and we need that same technology at our fingertips for molecular and materials engineering," Flood said. "The innovations coming from our computational collaborators are key."

These collaborations are with Ortoleva, a Distinguished Professor in the IU Bloomington Department of Chemistry who will help develop the CAD software using recent advances in multi-scale simulation that employ Baik's work on atomic-level force fields.

"Ultimately, we plan to show experimentally how molecules can be programmed so that they assemble themselves into 2-D and 3-D arrangements, as well as produce a working, operational and accurate simulation software," Flood added. "Our goal will be to achieve high fidelity between theory, design and experimentation."

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