论文标题
将斑点的互动设计到自组装任意结构
Designing patchy interactions to self-assemble arbitrary structures
论文作者
论文摘要
纳米技术的基本目标之一是利用分子之间的选择性和方向相互作用，以设计自组装成所需结构的颗粒，从capsids到纳米簇，再到具有靶性能的完全形成的晶体（例如，光学，机械等）。在这里，我们提供了一个通用框架，该框架将胶体晶体的自组装的反面问题转变为一个布尔可满足性问题，可以从数值上找到解决方案。给定参考结构和所需数量的组件，我们的方法会产生目标结构为能量最小的设计，并且还允许排除与竞争结构相对应的解决方案。我们通过设计模型颗粒来证明我们的方法的有效性，这些模型粒子会自发成核里程碑结构，例如立方钻石，pyrochlore和lathrate lattices。
One of the fundamental goals of nanotechnology is to exploit selective and directional interactions between molecules to design particles that self-assemble into desired structures, from capsids, to nano-clusters, to fully formed crystals with target properties (e.g. optical, mechanical, etc.). Here we provide a general framework which transforms the inverse problem of self-assembly of colloidal crystals into a Boolean satisfiability problem for which solutions can be found numerically. Given a reference structure and the desired number of components, our approach produces designs for which the target structure is an energy minimum, and also allows to exclude solutions that correspond to competing structures. We demonstrate the effectiveness of our approach by designing model particles that spontaneously nucleate milestone structures such as the cubic diamond, the pyrochlore and the clathrate lattices.
