2026-10-06T17:37:06Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34037772 2026-10-01T02:06:27Z category_1 category_146 category_915 category_7 category_734 category_811 portal_63 item_type_6 month_year_10_2026

Self-Consistent Diagrammatic Theory of Energy Migration and Trapping on Spherical Nanoparticles Leszek Kułak (11267010) Piotr Bojarski (3610403) Biophysics Space Science Physical Sciences not elsewhere classified Medicine Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified simulations thoroughly evaluate pade ́ approximant monte carlo simulations emission anisotropy decay consistent diagrammatic theory body diagrammatic method simplified model based donor fluorescence decay combining theoretical modeling comprehensive theoretical model nonradiative excitation transfer model ’ theoretical predictions theoretical framework donor ensemble study advances spherical nanoparticles optical properties nanoscale systems general expressions first time expressions account energy transfer energy migration clear advantage acceptor configurations We present, for the first time, a comprehensive theoretical model that elucidates multistep energy migration, including its remigration in the donor ensemble, followed by nonradiative excitation transfer to acceptors, on a finite-radius spherical nanoparticle labeled with both donors and acceptors. Using a three-body diagrammatic method, we derive the most general expressions for donor fluorescence decay and emission anisotropy decay. These expressions account for the intricate dynamics of energy transfer processes within the nanoparticle environment. To validate our theoretical framework, we performed extensive Monte Carlo simulations on a representative donor–acceptor system positioned on a spherical nanoparticle. These simulations thoroughly evaluate the model predictions across varying donor and acceptor configurations. The theoretical predictions and Monte Carlo results show excellent agreement, demonstrating the model’s accuracy in capturing the complex dynamics of energy migration and transfer. This study advances our understanding of energy transfer in nanoscale systems and highlights the power of combining theoretical modeling with Monte Carlo simulations to predict the optical properties and dynamics of nanoparticle-based donor–acceptor assemblies, and shows a clear advantage over the simplified model based on Padé approximant. 2026-09-30T00:00:00Z Text Journal contribution 10.1021/acs.jpcc.6c02025.s001 https://figshare.com/articles/journal_contribution/Self-Consistent_Diagrammatic_Theory_of_Energy_Migration_and_Trapping_on_Spherical_Nanoparticles/34037772 CC BY-NC 4.0