How Defects Control the Out-of-Equilibrium Dissipative Evolution of a Supramolecular Tubule

Davide Bochicchio, Supaporn Kwangmettatam, Tibor Kudernac, Giovanni M. Pavan*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

23 Citations (Scopus)

Abstract

Supramolecular architectures that work out-of-equilibrium or that can change in specific ways when absorbing external energy are ubiquitous in nature. Gaining the ability to create via self assembly artificial materials possessing such fascinating behaviors would have a major impact in many fields. However, the rational design of similar dynamic structures requires to understand and, even more challenging, to learn how to master the molecular mechanisms governing how the assembled systems evolve far from the equilibrium. Typically, this represents a daunting challenge due to the limited molecular insight that can be obtained by the experiments or by classical modeling approaches. Here we combine coarse-grained molecular models and advanced simulation approaches to study at submolecular (

Original languageEnglish
Pages (from-to)4322-4334
Number of pages13
JournalAcs Nano
Volume13
Issue number4
DOIs
Publication statusPublished - 23-Apr-2019
Externally publishedYes

Keywords

  • supramolecular polymers
  • self-assembly
  • out-of-equilibrium
  • stimuli responsive
  • defects
  • coarse-grained martini force field
  • azobenzene
  • SELF-ASSEMBLED MONOLAYERS
  • COARSE-GRAINED MODEL
  • MOLECULAR-DYNAMICS
  • FORCE PRODUCTION
  • AZOBENZENE
  • DRIVEN
  • PHOTOISOMERIZATION
  • SIMULATIONS
  • NANOSTRUCTURES
  • MOTION

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