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Stochastic density functional theory for ions in a polar solvent

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arxiv 2407.17232 v2 pith:MF3CKIBZ submitted 2024-07-24 cond-mat.soft cond-mat.stat-mechphysics.chem-ph

classification cond-mat.softcond-mat.stat-mechphysics.chem-ph
keywords ionspolarsolventstochastictheorydensityelectrolytesfunctional
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In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories like stochastic density functional theory (SDFT). Such models, however, treat solvents implicitly, ignoring their generally polar nature. In the present study, starting from microscopic principles, we derive a fully explicit SDFT theory that applies to ions in a polar solvent. These equations are solved to compute observables like dynamic charge structure factors and dielectric susceptibilities. We unveil the relative importance of the different contributions (solvent, ions, cross terms) to the dynamics of electrolytes, which are key to understand the couplings between ions and the fluctuations of their microscopic environment.

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Cited by 2 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations

    cond-mat.soft 2025-07 conditional novelty 6.0 of 10

    SDFT with a Kirkwood-factor renormalization quantitatively reproduces longitudinal and transverse polarization dynamics in the Stockmayer fluid, as verified against Brownian dynamics simulations.

  2. The Dean-Kawasaki equation and stochastic density functional theory

    cond-mat.soft 2024-11 accept novelty 2.0 of 10

    A review of the Dean-Kawasaki equation and stochastic density functional theory, covering derivation, mathematical issues, extensions, solution methods, and applications.

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