Data and code from: The solvation entropy of different simulation models of the hydrated electron

Excess electrons in liquid water, commonly known as hydrated electrons, have been of great theoretical and experimental interest. Despite this, there is still no definitive understanding of how the surrounding water molecules are arranged and fluctuate around the hydrated electron. Experiments have shown that the hydrated electron has a large positive solvation entropy, which is quite anomalous among small ions in water, which usually have negative entropies of solvation. In this work, we use alchemical simulation, machine learning, and a reference potential methodology to calculate the solvation entropy of several simulation models of the hydrated electron, including ab initio molecular dynamics based on density functional theory (DFT). We find that cavity-forming one-electron models with relatively soft cavity structures correctly predict the sign of the hydrated electron’s entropy but underestimate its magnitude. Both a non-cavity one-electron model and hard cavity-forming DFT s..., , , # Data and code from: The solvation entropy of different simulation models of the hydrated electron

[https://doi.org/10.5061/dryad.931zcrjw5](https://doi.org/10.5061/dryad.931zcrjw5)

## Description of the data and file structure

Contains data, files, scripts, etc. for replicating the analysis presented in the main text.

* energies: directory containing files/directories pertaining to the energies needed to calculate solvation entropies

-  nnps: directory containing files/directories pertaining to the BPNNPs and MD propagation using them

* free_energy_calcs_ex.ipynb walks through the MBAR calculation of the solvation entropy for one of the one-electron models

Note: directories include dedicated README files that describe the file naming structure used.

### Files and variables

#### File: solvation_ent_repo.zip

**Description:** Data repository for the paper \"The Solvation Entropy of Different Simulation Models of the Hydrated Electron.\"

## Access information

Data was derived fr..., ,