Liquid-Vapor Equilibrium Isotopic Fractionation of Water. How well can classical water models predict it?

Chialvo, Ariel A.; Horita, Juske

doi:10.1063/1.3082401

Title: Liquid-Vapor Equilibrium Isotopic Fractionation of Water. How well can classical water models predict it?

Journal Article · Sun Mar 01 00:00:00 EST 2009 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3082401· OSTI ID:979142

^[1]; Horita, Juske ^[1]

ORNL

The liquid-vapor equilibrium isotopic fractionation of water is determinedby molecular-based simulation, via Gibbs Ensemble Monte Carlo andisothermal-isochoric molecular dynamics involving two radically differentbut realistic models, the extended simple point charge (SPC/E) and theGaussian charge polarizable (GCP) models. The predicted temperaturedependence of the liquid-vapor equilibrium isotopic fractionation factorsfor H218O / H216O, H217O / H216O, and 2H 1H 16O / 1H216O are comparedagainst the most accurate experimental datasets to assess the ability ofthese intermolecular potential models to describe quantum effectsaccording to the Kirkwood-Wigner free energy perturbation!2!expansion. Predictions of the vapor pressure isotopic effect for theH218O / H216O and H217O / H216O pairs are also presented in comparisonwith experimental data and two recently proposed thermodynamicmodeling approaches. Finally, the simulation results are used to discusssome approximations behind the microscopic interpretation of isotopicfractionation based on the underlying roto-translational coupling.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 979142

Journal Information:: The Journal of Chemical Physics, Vol. 130, Issue 9; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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37 INORGANIC
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PHYSICAL AND ANALYTICAL CHEMISTRY
APPROXIMATIONS
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FREE ENERGY
ISOTOPE EFFECTS
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Title: Liquid-Vapor Equilibrium Isotopic Fractionation of Water. How well can classical water models predict it?

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