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Simulating water with rigid non-polarizable models: a general perspective.

Carlos Vega1, Jose L F Abascal

  • 1Departamento de Quimica Fisica, Facultad de Ciencias Quimicas, Universidad Complutense, 28040 Madrid, Spain. cvega@quim.ucm.es

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Computer simulations of water using rigid non-polarizable models have limitations. A new test evaluating 17 properties shows TIP4P/2005 performs best, but future models need polarization and quantum effects for accuracy.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Materials science

Background:

  • Rigid non-polarizable models have been widely used for water simulations over 40 years.
  • These models offer approximations and cannot fully reproduce all water properties.
  • A critical evaluation of their successes and failures is needed.

Purpose of the Study:

  • To propose and apply a quantitative test evaluating water models across different phases.
  • To critically assess the performance of five common rigid non-polarizable water models.
  • To identify limitations and suggest future directions for accurate water modeling.

Main Methods:

  • A test was developed evaluating 17 properties of water (vapor, liquid, solid phases).
  • A scoring system (0-10) was used to rate model predictions against experimental data.
  • Five rigid non-polarizable models (TIP3P, TIP5P, TIP4P, SPC/E, TIP4P/2005) were tested.

Main Results:

  • The models received average scores: TIP3P (2.7), TIP5P (3.7), TIP4P (4.7), SPC/E (5.1), and TIP4P/2005 (7.2).
  • No single model perfectly reproduced all properties.
  • Limitations were identified, particularly in describing virial coefficients, critical pressure, dielectric constant, low-temperature properties, and heat capacity.

Conclusions:

  • Rigid non-polarizable models have inherent limitations, with scores unlikely to exceed 7.6.
  • Accurate water modeling requires incorporating polarization and nuclear quantum effects.
  • The proposed test provides a quantitative benchmark for future advancements in water simulations.