TY - JOUR

T1 - Environmental effects on the norbornadiene-quadricyclane photoswitch for molecular solar thermal energy storage

AU - Danø, Christian

AU - Mikkelsen, Kurt Valentin

PY - 2023

Y1 - 2023

N2 - Today’s need for renewable energy combined with modern societies' reliability on on-demandpower leads us to find solutions that can store excess or produce directly to storage for later use.A MOlecular Solar Thermal (MOST) based on norbornadiene/quadricyclane(NBD/QC) does thelatter with an isomeric photoswitching molecule pair. The theoretical studies of molecular solarthermals (MOST) provide a needed understanding of potential synthetic candidates. We haveinvestigated an array of more complex solvation models for the norbornadiene/quadricycle (NBD/QC) photoswitch and the impacts of the models on the first absorption energy. Our results havebeen obtained with various density functional theoretical methods and basis sets.

AB - Today’s need for renewable energy combined with modern societies' reliability on on-demandpower leads us to find solutions that can store excess or produce directly to storage for later use.A MOlecular Solar Thermal (MOST) based on norbornadiene/quadricyclane(NBD/QC) does thelatter with an isomeric photoswitching molecule pair. The theoretical studies of molecular solarthermals (MOST) provide a needed understanding of potential synthetic candidates. We haveinvestigated an array of more complex solvation models for the norbornadiene/quadricycle (NBD/QC) photoswitch and the impacts of the models on the first absorption energy. Our results havebeen obtained with various density functional theoretical methods and basis sets.

U2 - 10.29328/journal.ijpra.1001074

DO - 10.29328/journal.ijpra.1001074

M3 - Journal article

VL - 6

SP - 203

EP - 215

JO - International Journal of Physics Research and Applications

JF - International Journal of Physics Research and Applications

SN - 2766-2748

ER -