Photon Upconversion in TTA-Inducing Ionic Liquids: Pinpointing the Role of IL Nanostructured Media Using MD Simulations

Karina Shimizu, Shota Hisamitsu, Nobuhiro Yanai, Nobuo Kimizuka, José N. Canongia Lopes

Research output: Contribution to journalArticlepeer-review

Abstract

The use of task-specific chromophoric ionic liquids as energy transfer media in triplet-triplet annihilation photon upconversion (TTA-UC) processes has produced several examples of systems with signifficantly enhanced performances. In this work, we use molecular dynamics simulations to probe the relation between the nanostructure of chromophoric ionic liquids and their ability to achieve high TTA-UC quantum yields. The existing atomistic and systematic force fields commonly used to model different ionic liquids are extended to include substituted anthracene moieties, thus allowing the modeling of several chromophoric ionic liquids. The simulation results show that the polar network of the ionic liquids can orient the anthracene moieties within the nonpolar domains preventing direct contacts between them but allowing orientations at the optimal distance for triplet energy migration.

Original languageEnglish
Pages (from-to)3137-3144
Number of pages8
JournalJournal of Physical Chemistry B
Volume124
Issue number15
DOIs
Publication statusPublished - Apr 16 2020

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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