SAT-assembly: A new approach for designing self-assembling systems

Abstract

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.

12 pages, 4 figures

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Cited by in corpus (11)

• Inverse design of a pyrochlore lattice of DNA origami through model-driven experiments
• Designing the self-assembly of arbitrary shapes using minimal complexity building blocks
• Design strategies for the self-assembly of polyhedral shells
• Economical routes to size-specific assembly of self-closing structures
• Assembly of Complex Colloidal Systems Using DNA
• Optimization of Non-Equilibrium Self-Assembly Protocols Using Markov State Models
• Topologically controlled synthesis of active colloidal bipeds
• Automating Blueprints for Colloidal Quasicrystal Assembly
• Designing 3D multicomponent self-assembling systems with signal-passing building blocks
• Inverse design of self-folding 3D shells
• Two-step nucleation in a binary mixture of Patchy Particles