Open-source platform for block polymer formulation design using particle swarm optimization
Open-source platform for block polymer formulation design using particle swarm optimization
复制标题
DOI：
10.1140/epje/s10189-021-00123-9
复制
发表时间：
2021-09
期刊：
影响因子：
--
通讯作者：
Logan J. Case;K. Delaney;G. Fredrickson;F. Bates;K. Dorfman
中科院分区：
文献类型：
--
作者：
Logan J. Case;K. Delaney;G. Fredrickson;F. Bates;K. Dorfman
大设计空间的简易探索对于开发新的功能软材料（包括自组装嵌段聚合物）至关重要，而计算逆设计方法是启动这一任务的一条有前途的途径。我们在这里提出了一个开源软件包耦合粒子群优化（PSO）与现有的开源自洽场理论（SCFT）软件的自组装嵌段聚合物的反向设计，以目标散装形态。为了降低使用软件的障碍并促进新设计空间的探索，底层SCFT计算使用算法生成的初始场进行播种，用于四种典型形态：层状相、网络相、圆柱相和球形相。除了在PSO中的实用性之外，初始猜测工具还发现了独立SCFT计算的通用适用性。该软件的鲁棒性证明了两个搜索的经典相位的构象对称的二嵌段系统，以及一个搜索的弗兰克-卡斯珀相位的构象不对称的二嵌段。初始猜测生成和PSO包装器的源代码都是公开的。
Facile exploration of large design spaces is critical to the development of new functional soft materials, including self-assembling block polymers, and computational inverse design methodologies are a promising route to initialize this task. We present here an open-source software package coupling particle swarm optimization (PSO) with an existing open-source self-consistent field theory (SCFT) software for the inverse design of self-assembling block polymers to target bulk morphologies. To lower the barrier to use of the software and facilitate exploration of novel design spaces, the underlying SCFT calculations are seeded with algorithmically generated initial fields for four typical morphologies: lamellae, network phases, cylindrical phases, and spherical phases. In addition to its utility within PSO, the initial guess tool also finds generic applicability for stand-alone SCFT calculations. The robustness of the software is demonstrated with two searches for classical phases in the conformationally symmetric diblock system, as well as one search for the Frank–Kasperphase in conformationally asymmetric diblocks. The source code for both the initial guess generation and the PSO wrapper is publicly available.