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Liquid-vapor equilibrium isotopic fractionation of water: How well can classical water models predict it?
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10.1063/1.3082401
/content/aip/journal/jcp/130/9/10.1063/1.3082401
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/9/10.1063/1.3082401

Figures

Image of FIG. 1.
FIG. 1.

VLE envelopes of water models in comparison with the experimental data of Ref. 31; (a) SPC/E and (b) GCP.

Image of FIG. 2.
FIG. 2.

Orthobaric density dependence of the quantum effects on the Helmholtz free energy in units of : (a) comparison between the predictions of the two water models; (b) comparison between the partial contributions for the GCP water model.

Image of FIG. 3.
FIG. 3.

Orthobaric density dependence of the ratio between rotational-potential and translational-potential quantum effects on the Helmholtz free energy of GPC and SPC/E water.

Image of FIG. 4.
FIG. 4.

Temperature dependence of the LVIFF for the substitution: (a) Comparison between predictions by the water models, the experimental data of Horita and Wesolowski (Ref. 32), and the ab initio results of OI (Ref. 34); (b) partial contributions for the GCP model.

Image of FIG. 5.
FIG. 5.

Temperature dependence of the LVIFF for the substitution: (a) Comparison between predictions by the water models and the experimental data of Barkan–Luz (Ref. 33); (b) ratio between and , where the upper limit is given by condition (C3) while the lower limit is given by condition (C4).

Image of FIG. 6.
FIG. 6.

Temperature dependence of the LVIFF for the substitution: (a) Comparison between predictions by the two water models, the experimental data of Horita and Wesolowski (Ref. 32), and the ab initio results of OI (Ref. 34); (b) partial contributions for the GCP model.

Image of FIG. 7.
FIG. 7.

Comparison between the simulation-predicted and the experimental deviation from the rule of the geometric mean for the isotopic self-exchange reaction: (a) defined by the coefficient and (b) defined by the difference .

Image of FIG. 8.
FIG. 8.

Temperature dependence of the VPIE and corresponding LVIFF for the substitution: (a) comparison between the predictions of the GCP model, a corresponding state modeling approach (Ref. 45), and available experimental data (Ref. 4); (b) comparison between the predictions of the GCP model, the modeling approach (Ref. 7), and a CSP modeling approach (Ref. 45).

Image of FIG. 9.
FIG. 9.

Predicted coupling of the three principal component of the mean squared torque with (a) the corresponding total mean squared torque and (b) the total mean squared force along the orthobaric curve, in units of and .

Image of FIG. 10.
FIG. 10.

Temperature dependence of the LVIFF for the and substitutions as predicted by the actual mean squared forces and torques (full expression) of the GCP model in comparison to those predicted by their linear coupling shown in Fig. 9.

Tables

Generic image for table
Table I.

Quantum contributions to the thermodynamics properties of ambient GCP water in units of and .

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/content/aip/journal/jcp/130/9/10.1063/1.3082401
2009-03-06
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Liquid-vapor equilibrium isotopic fractionation of water: How well can classical water models predict it?
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/9/10.1063/1.3082401
10.1063/1.3082401
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