论文标题
将逆设计与实验相关模型连接
Connecting Inverse Design with Experimentally Relevant Models
论文作者
论文摘要
尽管胶体是具有新型微观结构的材料自组装的有希望的构建块，但它们的众多可调参数抑制了蛮力搜索适当的参数组合，从而产生所需结构的自组装。相反，调用系统优化框架的逆方法可以有效地浏览该设计空间。在此程序中，我们应用一种这样的反技术，相对熵最小化，以发现各向同性成对相互作用势，这些势能促使硅胶中簇自组装。选择配对相互作用的功能形式是为了建模带电胶体和中性聚合物的混合物，这些混合物充当消耗，并且参数直接连接到实验可调量的量。
While colloids are promising building blocks for the self-assembly of materials with novel microstructures, their numerous tunable parameters inhibit brute force searching for appropriate parameter combinations that yield self-assembly of a desired structure. Instead, inverse approaches that invoke a systematic optimization framework can effectively navigate this design space. In this proceeding, we apply one such inverse technique, Relative Entropy Minimization, to discover isotropic pairwise interaction potentials that prompt self-assembly of clusters in silico. The functional form of the pair interaction is chosen to model a mixture of charged colloids and neutral polymers that act as depletants, and the parameters are directly connected to experimentally tunable quantities.
