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Influence of bond flexibility on the vapor-liquid phase equilibria of water
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10.1063/1.2428302
/content/aip/journal/jcp/126/4/10.1063/1.2428302
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/4/10.1063/1.2428302

Figures

Image of FIG. 1.
FIG. 1.

Image of FIG. 2.
FIG. 2.

Image of FIG. 3.
FIG. 3.

Image of FIG. 4.
FIG. 4.

Radius of gyration along the vapor-liquid coexistence curve for water molecules modeled by SPC/Fw (▴) and SPC/Ft (☉). The constant of the rigid SPC and SPC/E models is given as solid line. For both flexible models, the upper branch shows the radius of gyration in the saturated liquid phase, whereas the lower one the value in the vapor phase.

Tables

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Table I.

Parameter values for the molecular models examined in this work.

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Table II.

Gibbs ensemble Monte Carlo simulations for the saturated liquid densities : comparison of rigid and flexible fixed-point charge models with reference data (Ref. 8). The values in parentheses denote standard deviations.

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Table III.

Gibbs ensemble Monte Carlo simulations for the saturated vapor densities : comparison of rigid and flexible fixed-point charge models with reference data (Ref. 8). The values in parentheses denote standard deviations.

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Table IV.

Gibbs ensemble Monte Carlo simulations for the vapor pressure : comparison of rigid and flexible fixed-point charge models with reference data (Ref. 8). The values in parentheses denote standard deviations.

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Table V.

Gibbs ensemble Monte Carlo simulations for the heat of vaporization : comparison of rigid and flexible fixed-point charge models with reference data (Ref. 8). The values in parentheses denote standard deviations.

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Table VI.

Critical properties predicted by rigid and flexible fixed-point charge models of water.

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/content/aip/journal/jcp/126/4/10.1063/1.2428302
2007-01-22
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Influence of bond flexibility on the vapor-liquid phase equilibria of water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/4/10.1063/1.2428302
10.1063/1.2428302
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