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Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
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Updated: Sep 18, 2025

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Charge transfer at air-water interfaces: A machine learning potential-based molecular dynamics study.

Zhiwei Wang1, Zhaoan Chen1, Junjie Fang1

  • 1Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, State Key Laboratory of Mechanics and Control for Aerospace Structures, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China.

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Water molecules at air-water interfaces exhibit uneven charge distribution due to hydrogen bonding. This finding offers atomic-level insights into interfacial water

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Water's interfacial behavior is critical in natural and industrial processes.
  • Understanding hydrogen bonding and charge transfer at water interfaces is limited.

Purpose of the Study:

  • To investigate the structure and charge transfer characteristics of water at air-water interfaces.
  • To elucidate the relationship between hydrogen bonding and charge distribution.

Main Methods:

  • Development of machine learning potentials with near density functional theory (DFT) accuracy.
  • Utilizing datasets from ab initio molecular dynamics simulations.
  • Exploration of interfacial water structure and charge transfer.

Main Results:

  • Revealed non-uniform charge distribution at the air-water interface.
  • Outermost water molecules (air-contacting) are positively charged.
  • Sub-interface water molecules are negatively charged, driven by H-bond asymmetry.

Conclusions:

  • Atomic-level insights into charge transfer mechanisms of interfacial water.
  • Demonstrated the role of hydrogen bond donor-acceptor asymmetry in interfacial charge.