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Updated: Feb 1, 2026

Improving Reproducibility to Meet Minimal Information for Studies of Extracellular Vesicles 2018 Guidelines in Nanoparticle Tracking Analysis
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Improved general-purpose five-point model for water: TIP5P/2018.

Yuriy Khalak1, Björn Baumeier1, Mikko Karttunen2

  • 1Department of Mathematics and Computer Science and Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, 5600MB Eindhoven, The Netherlands.

The Journal of Chemical Physics
|December 17, 2018
PubMed
Summary
This summary is machine-generated.

A new TIP5P/2018 water model improves liquid water simulations by accurately predicting density and diffusion. While enhancing thermodynamic properties, it slightly overestimates the dielectric constant due to charge assignment limitations.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Accurate molecular models are crucial for simulating liquid water properties.
  • Existing models often struggle to simultaneously reproduce key thermodynamic and dynamic behaviors.
  • Developing improved potentials requires careful charge derivation from ab initio calculations.

Purpose of the Study:

  • To introduce TIP5P/2018, a refined five-point potential for liquid water.
  • To derive atomic charges using ab initio per-molecule electrostatic potentials and split charge equilibration.
  • To enhance the model's ability to reproduce target properties like density and diffusion dependence on temperature.

Main Methods:

  • Development of the TIP5P/2018 water potential.
  • Utilizing ab initio calculations for per-molecule electrostatic potentials in the liquid phase.
  • Employing the split charge equilibration method by Nistor et al. (2006).

Main Results:

  • Achieved significant improvements in the behavior of isothermal compressibility.
  • Enhanced other thermodynamic and rotational properties of liquid water.
  • The model exhibits a dipole moment close to ab initio values.

Conclusions:

  • TIP5P/2018 offers improved accuracy for simulating liquid water compared to previous models.
  • The charge assignment procedure leads to a quadrupole moment that is too small, overestimating the dielectric constant.
  • Further refinement of charge derivation may be needed for precise dielectric property prediction.