SAT-assembly: a new approach for designing self-assembling systems
SAT-assembly: a new approach for designing self-assembling systems
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DOI：
10.1088/1361-648x/ac5479
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发表时间：
2021-11
期刊：
影响因子：
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通讯作者：
J. Russo;F. Romano;L. Kroc;F. Sciortino;L. Rovigatti;P. Šulc
中科院分区：
文献类型：
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作者：
J. Russo;F. Romano;L. Kroc;F. Sciortino;L. Rovigatti;P. Šulc
我们提出了一个通用的框架来解决逆自组装问题，即设计基本单元之间的相互作用，使它们自发地组装成一个预定的结构。我们的方法使用补丁粒子作为积木，其中不同的单位结合在特定的相互作用位点（补丁），我们利用的可能性，有几个组件的混合物。通过将组合问题转化为布尔可满足性问题（SAT）来确定贴片之间的相互作用规则，所述布尔可满足性问题搜索在目标结构中形成所有键的解决方案。可以施加额外的条件，例如竞争结构（例如亚稳态）的不满足性，从而允许有效地设计组装路径以避免动力学陷阱。我们证明了这种方法，通过设计和数值模拟一个立方金刚石结构，从四个粒子物种，组装没有竞争，从其他多晶型物，包括六边形结构。
We propose a general framework for solving inverse self-assembly problems, i.e. designing interactions between elementary units such that they assemble spontaneously into a predetermined structure. Our approach uses patchy particles as building blocks, where the different units bind at specific interaction sites (the patches), and we exploit the possibility of having mixtures with several components. The interaction rules between the patches is determined by transforming the combinatorial problem into a Boolean satisfiability problem (SAT) which searches for solutions where all bonds are formed in the target structure. Additional conditions, such as the non-satisfiability of competing structures (e.g. metastable states) can be imposed, allowing to effectively design the assembly path in order to avoid kinetic traps. We demonstrate this approach by designing and numerically simulating a cubic diamond structure from four particle species that assembles without competition from other polymorphs, including the hexagonal structure.