Lindquist Beth A
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
J Chem Phys. 2021 May 7;154(17):174907. doi: 10.1063/5.0048812.
Inverse design strategies have proven highly useful for the discovery of interaction potentials that prompt self-assembly of a variety of interesting structures. However, often the optimized particle interactions do not have a direct relationship to experimental systems. In this work, we show that Relative Entropy minimization is able to discover physically meaningful parameter sets for a model interaction built from depletion attraction and electrostatic repulsion that yield self-assembly of size-specific clusters. We then explore the sensitivity of the optimized interaction potentials with respect to deviations in the underlying physical quantities, showing that clustering behavior is largely preserved even as the optimized parameters are perturbed.
逆设计策略已被证明在发现能促使各种有趣结构自组装的相互作用势方面非常有用。然而，通常优化后的粒子相互作用与实验系统没有直接关系。在这项工作中，我们表明相对熵最小化能够为基于耗尽吸引和静电排斥构建的模型相互作用发现具有物理意义的参数集，这些参数集会产生特定尺寸簇的自组装。然后，我们探索了优化后的相互作用势对基础物理量偏差的敏感性，结果表明，即使优化参数受到扰动，聚类行为在很大程度上仍得以保留。
