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Subpicosecond Molecular Rearrangements Affect Local Electric Fields and Auto-Dissociation in Water.

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Molecular simulations reveal that electric fields from nearby water molecules accelerate proton transfer, enhancing water auto-dissociation. This transient auto-dissociation is more frequent than previously thought, with potential for energy applications.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Water auto-dissociation (H₂O ⇌ H⁺ + OH⁻) is fundamental to many chemical and biological processes.
  • Previous understanding of transient auto-dissociation rates in bulk water was limited.
  • The role of local electric fields in facilitating proton transfer was not fully elucidated.

Purpose of the Study:

  • To investigate the molecular mechanisms and frequency of water auto-dissociation using molecular simulations.
  • To analyze the influence of electric field variations on proton transfer dynamics.
  • To compare simulation-derived auto-dissociation rates with experimental data and explore potential applications.

Main Methods:

  • Performed molecular dynamics simulations on a large system (81,000 atoms) of bulk water.
  • Analyzed proton transfer events, focusing on transfers with stable covalent bonds before and after dissociation (≥1 ps).
  • Calculated electric fields experienced by transferring protons, considering contributions from solvent atoms within 6 Å.

Main Results:

  • Local electric field variations, driven by bond length and angle fluctuations, enhance proton transfer within ~600 fs.
  • The accepting oxygen atom plays a critical role in enabling auto-dissociation, as evidenced by electric field calculations.
  • Observed a higher concentration of transient ion pairs (H₃O⁺ and OH⁻) at 8.01 × 10¹⁷ cm⁻³, with recombination times >1 ps.
  • Transient auto-dissociation frequency (10⁻⁵) is significantly higher than inferred from dc-conductivity experiments (10⁻⁷).

Conclusions:

  • Transient auto-dissociation in water is more common than previously estimated, influenced by local electric fields and solvent dynamics.
  • Simulation results align with theoretical calculations incorporating nuclear quantum effects.
  • Engineered 2D water layers with external fields could leverage these findings for novel energy-related systems.