Chemical potentials from structure factors: II. Charged multi-component mixtures

Abstract

The chemical potentials of charged multi-component mixtures are central to electrolyte thermodynamics, but remain difficult to compute from atomistic simulations. The S0 method enables computing chemical potentials of mixtures from equilibrium molecular dynamics simulations. Here we extend the S0 method to charged mixtures by combining the composition-space framework developed in Part I: Neutral Multi-component Mixtures with a Coulombic treatment of the small-wavenumber limits of static structure factors. This approach separates thermodynamically relevant neutral composition fluctuations from forbidden macroscopic charge fluctuations, and further accounts for charge-neutrality constraints. We use the method to compute the chemical potentials of multiple-halide aqueous salt solutions, elucidating the ion-specific thermodynamic effects. We also calculate the mixing free energies of molten salt mixtures, demonstrating the importance of correctly describing long-wavelength electrostatic correlations.

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BibTeX RIS

BibTeX

@misc{wang2026chemical,
  title = {{Chemical potentials from structure factors: II. Charged multi-component mixtures}},
  author = {Xiaoyu Wang and Roya Savoj and Musahid Ahmed and Bingqing Cheng},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2608.30060},
  eprint = {2608.30060},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2608.30060},
}

RIS

TY  - UNPB
TI  - Chemical potentials from structure factors: II. Charged multi-component mixtures
AU  - Xiaoyu Wang
AU  - Roya Savoj
AU  - Musahid Ahmed
AU  - Bingqing Cheng
PY  - 2026
DA  - 2026/09/01
PB  - arXiv
DO  - 10.48550/arxiv.2608.30060
UR  - https://arxiv.org/abs/2608.30060
AB  - The chemical potentials of charged multi-component mixtures are central to electrolyte thermodynamics, but remain difficult to compute from atomistic simulations. The S0 method enables computing chemical potentials of mixtures from equilibrium molecular dynamics simulations. Here we extend the S0 method to charged mixtures by combining the composition-space framework developed in Part I: Neutral Multi-component Mixtures with a Coulombic treatment of the small-wavenumber limits of static structure factors. This approach separates thermodynamically relevant neutral composition fluctuations from forbidden macroscopic charge fluctuations, and further accounts for charge-neutrality constraints. We use the method to compute the chemical potentials of multiple-halide aqueous salt solutions, elucidating the ion-specific thermodynamic effects. We also calculate the mixing free energies of molten salt mixtures, demonstrating the importance of correctly describing long-wavelength electrostatic correlations.
ER  -

Abstract

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