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Updated: May 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Simulating liquid water for determining its structural and transport properties.

Daniel Arismendi-Arrieta1, Juan S Medina, George S Fanourgakis

  • 1Instituto de Física Fundamental, IFF-CSIC, Serrano 123 28006 Madrid, Spain.

Applied Radiation and Isotopes : Including Data, Instrumentation and Methods for Use in Agriculture, Industry and Medicine
|February 19, 2013
PubMed
Summary

Molecular dynamics simulations reveal that adjusting the dipole moment of the Niesar, Clementi and Corongiu (NCC) water model improves predictions for self-diffusion and viscosity. Further refinements are needed for accurate transport properties.

Keywords:
Theoretical simulationsTransport coefficientsWater models

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Molecular dynamics simulations are crucial for understanding liquid water properties.
  • Accurate water potentials are essential for reliable simulation results.
  • Existing models like NCC require refinement to match experimental transport coefficients.

Purpose of the Study:

  • To investigate the impact of electrostatic contributions on water's structural and transport properties.
  • To reparameterize the NCC water potential by adjusting partial charges to match specific dipole moments.
  • To evaluate the performance of the modified NCC model in predicting transport coefficients.

Main Methods:

  • Utilized molecular dynamics simulations with reparameterized NCC water potentials.
  • Adjusted partial charges of the NCC model to reproduce dipole moments of SPC/E, SPC/Fw, and TIP4P/2005.
  • Calculated radial distribution functions, self-diffusion, and viscosity coefficients using Green-Kubo relations.
  • Employed a fitting scheme to address convergence issues in stress-tensor autocorrelation functions.

Main Results:

  • A significant correlation was found between the model's dipole moment and calculated transport coefficients.
  • Adjusting the NCC model's dipole moment to match TIP4P/2005 improved agreement with experimental self-diffusion and viscosity.
  • The modified NCC model showed improved, though not perfect, agreement with experimental data.

Conclusions:

  • The dipole moment is a critical parameter influencing the accuracy of simulated water transport properties.
  • Further improvements to the NCC potential require reparameterization of repulsion-dispersion terms.
  • Investigating many-body effects like polarizability is recommended for future model development.