Investigation of a Molecular Solar Thermal System: Predictions and Insights into Energy Storage, Thermal Dynamics, and Solvent Effects

Authors

  • Noah B Koesgaard Department of Chemistry, University of Copenhagen, University Park 5, 2100 Copenhagen, Denmark. Author
  • Kurt V Mikkelsen Department of Chemistry, University of Copenhagen, University Park 5, 2100 Copenhagen, Denmark. Author

DOI:

https://doi.org/10.47363/JNSRR/2026(8)187

Keywords:

Energy Storage Capacity, Density Functional Theory, Solvent Influence, Ther-mal Back Reaction

Abstract

Using Density Functional Theory (DFT), we investigated the effects of diverse basis sets and solvents. The key parameters studied include changes in energy storage capacity, thermal back-reaction (TBR) barrier, and UV-Vis spectra. The calculations considered five different DFT functionals (B3LYP, B3LYP-D3, CAM-B3LYP-D3, ωB97X-D, and M06-2X) and six different basis sets.

Author Biographies

  • Noah B Koesgaard , Department of Chemistry, University of Copenhagen, University Park 5, 2100 Copenhagen, Denmark.

    Department of Chemistry, University of Copenhagen, University Park 5, 2100 Copenhagen, Denmark.

  • Kurt V Mikkelsen, Department of Chemistry, University of Copenhagen, University Park 5, 2100 Copenhagen, Denmark.

    Department of Chemistry, University of Copenhagen, University Park 5, 2100 Copenhagen, Denmark.

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Published

2026-03-20

Issue

Vol. 8 No. 2 (2026): Volume 8 Issue 2

Section

Articles