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Updated: Jul 8, 2025

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids.

Richard C Remsing1

  • 1Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

The Journal of Chemical Physics
|December 15, 2023
PubMed
Summary

Nuclear quantum effects significantly alter water

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Nuclear quantum effects (NQEs) are crucial in molecular processes, particularly for light nuclei like hydrogen in water.
  • NQEs in water are often viewed as local phenomena, affecting hydrogen distribution.
  • Interfacial water structure, influenced by NQEs, impacts long-range electrostatic properties via O-H bond ordering.

Purpose of the Study:

  • To investigate the impact of NQEs on the long-range electrostatics of water confined between hydrophobic surfaces.
  • To develop efficient and intuitive methods for describing long-range electrostatics in non-uniform quantum systems.

Main Methods:

  • Utilized path integral simulations to study NQEs in confined water.
  • Combined local molecular field theory with path integral methods at various approximation levels.

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  • Developed novel approaches for modeling non-uniform quantum systems.

    • Main Results:

    • Quantum water exhibits different electrostatic behavior compared to classical water at interfaces.
    • Quantum water requires stronger electrostatic forces for interfacial screening than its classical counterpart.
    • Demonstrated the significant influence of NQEs on electrostatic forces in confined water systems.

    Conclusions:

    • Highlights the complex interplay between NQEs and electrostatics in non-uniform molecular systems.
    • The developed methods offer efficient modeling of NQEs in large-scale simulations.
    • Provides insights into the behavior of quantum water at interfaces, crucial for understanding various chemical and physical processes.