Digital Alchemy for Materials Design: Colloids and Beyond

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• 作者：Greg van Anders ; Daphne Klotsa ; Andrew S. Karas ; Paul M. Dodd ; Sharon C. Glotzer
• 刊名：ACS Nano
• 出版年：2015
• 出版时间：October 27, 2015
• 年：2015
• 卷：9
• 期：10
• 页码：9542-9553
• 全文大小：634K
• ISSN：1936-086X

文摘

Starting with the early alchemists, a holy grail of science has been to make desired materials by modifying the attributes of basic building blocks. Building blocks that show promise for assembling new complex materials can be synthesized at the nanoscale with attributes that would astonish the ancient alchemists in their versatility. However, this versatility means that making a direct connection between building-block attributes and bulk structure is both necessary for rationally engineering materials and difficult because building block attributes can be altered in many ways. Here we show how to exploit the malleability of the valence of colloidal nanoparticle 鈥渆lements鈥?to directly and quantitatively link building-block attributes to bulk structure through a statistical thermodynamic framework we term 鈥渄igital alchemy鈥? We use this framework to optimize building blocks for a given target structure and to determine which building-block attributes are most important to control for self-assembly, through a set of novel thermodynamic response functions, moduli, and susceptibilities. We thereby establish direct links between the attributes of colloidal building blocks and the bulk structures they form. Moreover, our results give concrete solutions to the more general conceptual challenge of optimizing emergent behaviors in nature and can be applied to other types of matter. As examples, we apply digital alchemy to systems of truncated tetrahedra, rhombic dodecahedra, and isotropically interacting spheres that self-assemble diamond, fcc, and icosahedral quasicrystal structures, respectively. Although our focus is on colloidal systems, our methods generalize to any building blocks with adjustable interactions.