Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water

Hao Jiang, Othonas A. Moultos, Ioannis G. Economou, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

A polarizable intermolecular potential model with short-range directional hydrogen-bonding interactions was developed for water. The model has a rigid geometry, with bond lengths and angles set to experimental gas-phase values. Dispersion interactions are represented by the Buckingham potential assigned to the oxygen atom, whereas electrostatic interactions are modeled by Gaussian charges. Polarization is handled by a Drude oscillator site, using a negative Gaussian charge attached to the oxygen atom by a harmonic spring. An explicit hydrogen-bonding term is included in the model to account for the effects of charge transfer. The model parameters were optimized to density, configurational energy, pair correlation function, and the dielectric constant of water under ambient conditions, as well as the minimum gas-phase dimer energy. Molecular dynamics and Gibbs ensemble Monte Carlo simulations were performed to evaluate the new model with respect to the thermodynamic and transport properties over a wide range of temperature and pressure conditions. Good agreement between model predictions and experimental data was found for most of the properties studied. The new model yields better performance relative to the majority of existing models and outperforms the BK3 model, which is one of the best polarizable models, for vapor-liquid equilibrium properties, whereas the new model is not better than the BK3 model for representation of other properties. The model can be efficiently simulated with the thermalized Drude oscillator algorithm, resulting in computational costs only 3 times higher than those of the nonpolarizable TIP4P/2005 model, whereas having significantly improved properties. Because it involves only a single Drude oscillator site, the new model is significantly faster than polarizable models with multiple sites. With the explicit inclusion of hydrogen-bond interactions, the model may provide a better description of the phase behavior of aqueous mixtures.

Original languageEnglish
Pages (from-to)12358-12370
Number of pages13
JournalJournal of Physical Chemistry B
Volume120
Issue number48
DOIs
Publication statusPublished - 8 Dec 2016

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Hydrogen Bonding
Hydrogen bonds
Gases
Oxygen
Water
hydrogen
Molecular Dynamics Simulation
Static Electricity
Thermodynamics
water
Hydrogen
Theoretical Models
Pressure
Costs and Cost Analysis
Temperature
oscillators
oxygen atoms
interactions
vapor phases
Atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water. / Jiang, Hao; Moultos, Othonas A.; Economou, Ioannis G.; Panagiotopoulos, Athanassios Z.

In: Journal of Physical Chemistry B, Vol. 120, No. 48, 08.12.2016, p. 12358-12370.

Research output: Contribution to journalArticle

Jiang, Hao ; Moultos, Othonas A. ; Economou, Ioannis G. ; Panagiotopoulos, Athanassios Z. / Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water. In: Journal of Physical Chemistry B. 2016 ; Vol. 120, No. 48. pp. 12358-12370.
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