TY - JOUR
T1 - Photon Upconversion in TTA-Inducing Ionic Liquids
T2 - Pinpointing the Role of IL Nanostructured Media Using MD Simulations
AU - Shimizu, Karina
AU - Hisamitsu, Shota
AU - Yanai, Nobuhiro
AU - Kimizuka, Nobuo
AU - Canongia Lopes, José N.
N1 - Funding Information:
In Portugal, financial support was provided by Fundação para a Ciência e Tecnologia via projects UIDB/QUI/00100/2020, Lisboa/01/0145/FEDER/028367, and PTDC/QUI-QFI/29527/2017 and a CEEC contract to K.S. (IST-ID/100/2018). In Japan, financial support was provided by JSPS KAKENHI grant numbers JP17H04799 and JP16H06513.
Publisher Copyright:
© 2020 American Chemical Society.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2020/4/16
Y1 - 2020/4/16
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcb.0c00768
DO - 10.1021/acs.jpcb.0c00768
M3 - Article
C2 - 32203661
AN - SCOPUS:85083545705
SN - 1520-6106
VL - 124
SP - 3137
EP - 3144
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 15
ER -