Inverse design of simple pair potentials for the self-assembly of complex structures
Inverse design of simple pair potentials for the self-assembly of complex structures
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DOI：
10.1063/1.5063802
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发表时间：
2018-11-28
影响因子：
4.4
通讯作者：
Glotzer, Sharon C.
中科院分区：
文献类型：
--
作者：
Adorf, Carl S.;Antonaglia, James;Glotzer, Sharon C.
通过纳米级颗粒的自组装合成复杂材料为实现新的材料性能提供了机会。然而，反向设计过程中创建实验可行的粒子间相互作用的策略是独特的挑战。用于优化各向同性对势的标准方法倾向于过拟合，导致具有太多特征和长度尺度的解决方案，这对于映射到机理模型是具有挑战性的。在这里，我们介绍了一种简单的对电位的优化方法，最大限度地减少复杂的目标结构的相对熵，同时直接考虑只有那些长度尺度最相关的自组装。我们的方法最大化的相对信息的目标对分布函数相对于一个随机分布函数通过迭代更新过程。在这个过程中，我们从对势的傅里叶频谱中过滤掉高频，从而产生在真实的空间中更平滑、更简单的相互作用势，因此可能更容易制造。我们表明，通过这种方法获得的对电位组装其目标结构更强大的优化方法的参数比潜力优化没有过滤。出版社：AIP Publishing
The synthesis of complex materials through the self-assembly of particles at the nanoscale provides opportunities for the realization of novel material properties. However, the inverse design process to create experimentally feasible interparticle interaction strategies is uniquely challenging. Standard methods for the optimization of isotropic pair potentials tend toward overfitting, resulting in solutions with too many features and length scales that are challenging to map to mechanistic models. Here we introduce a method for the optimization of simple pair potentials that minimizes the relative entropy of the complex target structure while directly considering only those length scales most relevant for self-assembly. Our approach maximizes the relative information of a target pair distribution function with respect to an ansatz distribution function via an iterative update process. During this process, we filter high frequencies from the Fourier spectrum of the pair potential, resulting in interaction potentials that are smoother and simpler in real space and therefore likely easier to make. We show that pair potentials obtained by this method assemble their target structure more robustly with respect to optimization method parameters than potentials optimized without filtering. Published by AIP Publishing.