Digital Alchemy for Materials Design: Colloids and Beyond
Digital Alchemy for Materials Design: Colloids and Beyond
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DOI：
10.1021/acsnano.5b04181
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发表时间：
2015-10-01
期刊：
影响因子：
17.1
通讯作者：
Glotzer, Sharon C.
中科院分区：
文献类型：
--
作者：
van Anders, Greg;Klotsa, Daphne;Glotzer, Sharon C.
从早期的建筑师开始，科学的圣杯就是通过改变基本建筑材料的属性来制造所需的材料。有希望组装新的复杂材料的积木可以在纳米级合成，其属性将使古代的化学家在其多功能性方面相形见绌。然而，这种多功能性意味着在积木属性和体结构之间建立直接联系对于合理地工程材料是必要的，并且是困难的，因为积木属性可以以多种方式改变。在这里，我们将展示如何利用胶体纳米粒子“元素”的价态的延展性，通过我们称之为“数字炼金术”的统计热力学框架，直接和定量地将构建块属性与体结构联系起来。我们使用这个框架来优化给定目标结构的构建块，并通过一组新的热力学响应函数，模量和可伸缩性来确定哪些构建块属性对控制自组装是最重要的。因此，我们建立了胶体积木的属性和它们形成的散装结构之间的直接联系。此外，我们的研究结果给出了具体的解决方案，以优化自然界中的紧急行为的更一般的概念挑战，并可以应用于其他类型的问题。作为例子，我们应用数字炼金术系统的截断四面体，菱形十二面体，和各向同性相互作用的领域，自组装金刚石，面心立方和二十面体准晶结构，分别。虽然我们的重点是胶体系统，但我们的方法可以推广到任何具有可调节相互作用的构建块。
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 "elements" to directly and quantitatively link building-block attributes to bulk structure through a statistical thermodynamic framework we term "digital alchemy". 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.