Reaction-Diffusion Dynamics Simulations of Bimolecular Quenching in Solution
Liedtke, Simon A. LU ; Trulsson, Martin LU
and Persson, Petter
LU
(2026)
In Journal of Chemical Theory and Computation
22(7).
p.3153-3166
- Abstract
A computational method to simulate bimolecular quenching reactions using coarse-grained reaction-diffusion dynamics is presented and applied to the quenching of molecular photosensitizers in solution. The simulations describe photoinduced reactions involving explicit excited states of light-harvesting species together with intrinsic deactivation, as well as collision quenching from separate quencher species. The simulation methodology is applied to time-resolved quenching of light-harvesting Fe(III) complexes in electron-donating solvents as a prototype system for reaction-diffusion dynamics of experimental interest over a wide range of quencher concentrations. The results show clear signatures for the transition from classical... (More)
A computational method to simulate bimolecular quenching reactions using coarse-grained reaction-diffusion dynamics is presented and applied to the quenching of molecular photosensitizers in solution. The simulations describe photoinduced reactions involving explicit excited states of light-harvesting species together with intrinsic deactivation, as well as collision quenching from separate quencher species. The simulation methodology is applied to time-resolved quenching of light-harvesting Fe(III) complexes in electron-donating solvents as a prototype system for reaction-diffusion dynamics of experimental interest over a wide range of quencher concentrations. The results show clear signatures for the transition from classical diffusion-limited Stern–Volmer dynamics to close-contact quencher-photosensitizer interactions at high quencher concentrations, and the simulations are used to elucidate physically realistic photosensitizer-quenching collision interaction parameters for photoinduced dynamics beyond the classical Stern–Volmer model. The simulation method provides the means to directly model and analyze system kinetics and dynamics beyond standard theoretical equations, opening up significant opportunities to simulate a broad range of reactions in solutions.
(Less)
- author
- Liedtke, Simon A.
LU
; Trulsson, Martin
LU
and Persson, Petter
LU
- organization
- publishing date
- 2026-04
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Theory and Computation
- volume
- 22
- issue
- 7
- pages
- 14 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- pmid:41842854
- scopus:105035681189
- ISSN
- 1549-9618
- DOI
- 10.1021/acs.jctc.5c02114
- language
- English
- LU publication?
- yes
- id
- d6ba5d1b-850c-4adb-b9f2-4820c94f09cf
- date added to LUP
- 2026-05-21 15:05:42
- date last changed
- 2026-06-04 16:03:05
@article{d6ba5d1b-850c-4adb-b9f2-4820c94f09cf,
abstract = {{<p>A computational method to simulate bimolecular quenching reactions using coarse-grained reaction-diffusion dynamics is presented and applied to the quenching of molecular photosensitizers in solution. The simulations describe photoinduced reactions involving explicit excited states of light-harvesting species together with intrinsic deactivation, as well as collision quenching from separate quencher species. The simulation methodology is applied to time-resolved quenching of light-harvesting Fe(III) complexes in electron-donating solvents as a prototype system for reaction-diffusion dynamics of experimental interest over a wide range of quencher concentrations. The results show clear signatures for the transition from classical diffusion-limited Stern–Volmer dynamics to close-contact quencher-photosensitizer interactions at high quencher concentrations, and the simulations are used to elucidate physically realistic photosensitizer-quenching collision interaction parameters for photoinduced dynamics beyond the classical Stern–Volmer model. The simulation method provides the means to directly model and analyze system kinetics and dynamics beyond standard theoretical equations, opening up significant opportunities to simulate a broad range of reactions in solutions.</p>}},
author = {{Liedtke, Simon A. and Trulsson, Martin and Persson, Petter}},
issn = {{1549-9618}},
language = {{eng}},
number = {{7}},
pages = {{3153--3166}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Chemical Theory and Computation}},
title = {{Reaction-Diffusion Dynamics Simulations of Bimolecular Quenching in Solution}},
url = {{http://dx.doi.org/10.1021/acs.jctc.5c02114}},
doi = {{10.1021/acs.jctc.5c02114}},
volume = {{22}},
year = {{2026}},
}