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Programming patchy particles to form complex periodic structures
Daniel F Tracey1, Eva G Noya2, Jonathan P K Doye1
1Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.
The Journal of Chemical Physics
|December 16, 2019
Summary
We developed a method to design patchy particles that self-assemble into specific crystal structures. This design ensures the target crystal is the most stable, even for complex structures like clathrates.
Area of Science:
- Materials Science
- Chemical Physics
- Crystallography
Background:
- Designing self-assembling materials requires precise control over inter-particle interactions.
- Predicting and achieving specific crystal structures from designed particles remains a significant challenge.
Purpose of the Study:
- To introduce a novel scheme for designing patchy particles that reliably form a predetermined target crystal structure as the global free-energy minimum.
- To investigate the role of specific interaction features, such as torsional potentials, in directing self-assembly.
- To assess the assembly efficiency and specificity for various target crystal structures, including complex ones.
Main Methods:
- Development of a computational scheme to design inter-particle potentials with specific features, including a torsional component.
- Simulation of low-density fluid phases and subsequent annealing to observe self-assembly processes.
- Analysis of the resulting crystal structures and their thermodynamic stability.
- Systematic reduction of interaction specificity to understand its impact on assembly outcomes.
Main Results:
- The designed patchy particles successfully self-assembled into the target crystal structures upon annealing.
- The inclusion of a torsional component in the interaction potential was crucial for achieving specific relative orientations and binding.
- Simpler target structures assembled more rapidly than complex ones, such as a clathrate with a 46-particle unit cell.
- Reducing interaction specificity (e.g., removing torsional restrictions) could lead to alternative crystal structures for simpler designs, but complex structures like the clathrate maintained their assembly due to remaining specificity.
Conclusions:
- The proposed design scheme effectively directs the self-assembly of patchy particles into desired, thermodynamically stable crystal structures.
- Torsional interactions provide a powerful mechanism for encoding orientational specificity, essential for complex crystal formation.
- The specificity of particle interactions can be tuned to balance assembly efficiency and the fidelity of the target structure.
