压力在装配反求设计中的作用
The Role of Pressure in Inverse Design for Assembly
摘要：
各向同性成对相互作用，促进复杂的粒子形态的自组装已被发现来自分子粗粒化文献的逆设计策略。虽然这种方法提供了一种途径来重现结构相关性，但在自组装应用中通常不考虑诸如压力之类的热力学量。在这项工作中，我们证明了相对熵优化可以用来发现潜在的自组装成目标集群形态与规定的压力时，在等温等压系综进行迭代模拟。通过调整优化中的压力，我们生成了一个简单的对势族，所有的自组装相同的结构。选择适当的模拟系综来控制感兴趣的热力学性质是一种通用的设计策略，其也可以用于发现具有例如指定化学势的自组装结构的相互作用势。
英文摘要：
Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue to reproduce structural correlations, thermodynamic quantities such as the pressure have typically not been considered in self-assembly applications. In this work, we demonstrate that relative entropy optimization can be used to discover potentials that self-assemble into targeted cluster morphologies with a prescribed pressure when the iterative simulations are performed in the isothermal-isobaric ensemble. By tuning the pressure in the optimization, we generate a family of simple pair potentials that all self-assemble the same structure. Selecting an appropriate simulation ensemble to control the thermodynamic properties of interest is a general design strategy that could also be used to discover interaction potentials that self-assemble structures having, for example, a specified chemical potential.
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