Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866911231617531904 |
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| author | Wang, Zhenyu Todorova, Mira Freysoldt, Christoph Neugebauer, Jörg |
| author_facet | Wang, Zhenyu Todorova, Mira Freysoldt, Christoph Neugebauer, Jörg |
| contents | Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant to the product ionic state via parabolas within a reaction coordinate diagram. Here, we present an intuitive and computationally efficient generalised reaction coordinate amenable to molecular dynamics simulations. By utilising the nuclear charge of the ion, we are able to quantify in a targeted approach changes in the ion's solvation shell, thereby efficiently obtaining the free energy profile associated with the electron transfer, the transition state geometry and the evolution of the water network. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_22435 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations Wang, Zhenyu Todorova, Mira Freysoldt, Christoph Neugebauer, Jörg Chemical Physics Materials Science Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant to the product ionic state via parabolas within a reaction coordinate diagram. Here, we present an intuitive and computationally efficient generalised reaction coordinate amenable to molecular dynamics simulations. By utilising the nuclear charge of the ion, we are able to quantify in a targeted approach changes in the ion's solvation shell, thereby efficiently obtaining the free energy profile associated with the electron transfer, the transition state geometry and the evolution of the water network. |
| title | Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2510.22435 |