Data for: "A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers"

• Swedish Research Council

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2016-04127

Functional Materials Prediction with Implications for the Origin of Life and Planetary Science

This research marks a beginning aimed at identifying entirely new classes of materials, starting with what can be made from one of nature’s simplest building blocks, hydrogen cyanide (HCN). It also intends to further the development of methods for analyzing chemical bonding and predicting material properties. I will combine structure search algorithms with quantum mechanical calculations to explore unknown materials, calculate their properties and seek ways to synthesize those most interesting. HCN is, of course, toxic, and whereas chemists are used to handling dangerous chemicals this is often unpractical, making computational studies ideal for its exploration. The combinatorial possibilities of HCN-based materials are incredibly diverse, varying in mechanical, electronic and chemical properties. Several are expected to be nontoxic; others will be able to teach us structure – function relationships and provide us with design rules for emergent properties such as semiconduction, ferroelectricity and catalytic activity. HCN is ubiquitous in the Universe and molecules and materials made thereof have long been suspected key to the chemistry that gave rise to life. HCN is, for instance, found in ample amounts in the atmosphere of Saturn’s moon Titan, where it has mysteriously vanished at the surface. By collaborating with planetary scientists I will investigate if HCN-based polymers can explain part of the surface chemistry, and, maybe, provide a base for prebiotic chemistry.