Partial Molar Solvation Volume of the Hydrated Electron Simulated Via DFT.

ABSTRACT: Different simulation models of the hydrated electron produce different solvation structures, but it has been challenging to determine which simulated solvation structure, if any, is the most comparable to experiment. In a recent work, Neupane et al. [J. Phys. Chem. B 2023, 127, 5941-5947] showed using Kirkwood-Buff theory that the partial molar volume of the hydrated electron, which is known experimentally, can be readily computed from an integral over the simulated electron-water radial distribution function. This provides a sensitive way to directly compare the hydration structure of different simulation models of the hydrated electron with experiment. Here, we compute the partial molar volume of an ab-initio-simulated hydrated electron model based on density-functional the

SUBMITTER: Borrelli WR 

PROVIDER: S-EPMC10945486 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature