Temperature protocols for selective self-assembly of competing structures

ORAL

Abstract

Multi-component self-assembly mixtures offer the ability to encode multiple target structures. Earlier theoretical work have focussed on selective retrieval via changes to the composition of the mixture, seeding or choice of specific interactions, which are target specific. In this work, we show the design of multi-component self-assembly system that can form one of two pre-defined structures through simple temperature protocols. Surprisingly, our observations show that to avoid spurious aggregation, the different components should preferrable have different bonding neighbors in the two target structures. At the same time, our results indicate that the component libary itself should be shared by the two structures, in order to improve selective retrieval. We demonstrate one possible way in which selectivity can be improved, for one of the design targets, through secondary aggregates which we term vestigial aggregates.

*UK-India Education and Research Initiative and the Department of Science and Technology, India, under Grant No.s IND/CONT/G/16-17/104, DST/INT/UK/P-149/2016; the Thematic Unit of Excellence on Computational Materials Science (TUE-CMS) and the National Supercomputing Mission facility (Param Yukti) at the Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), for computational resources; JC Bose Fellowship (JBR/2020/000015) from the Science and Engineering Research Board, Department of Science and Technology, India.

Publication: Arunkumar Bupathy, Daan Frenkel, Srikanth Sastry, Temperature Protocols to Guide Selective Self-Assembly of Competing Structures, arXiv preprint: https://arxiv.org/abs/2110.11274

Presenters

  • Arunkumar Bupathy

    • Jawaharlal Nehru Centre for Advanced Scientific Research

Authors

  • Srikanth Sastry

    • Jawaharlal Nehru Centre for Advanced Sci
  • Arunkumar Bupathy

    • Jawaharlal Nehru Centre for Advanced Scientific Research
  • Daan Frenkel

    • University of Cambridge
    • Cambridge University