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On the stability of ion water clusters at atmospheric conditions: Open system Monte Carlo simulation
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10.1063/1.4754528
/content/aip/journal/jcp/137/12/10.1063/1.4754528
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/12/10.1063/1.4754528

Figures

Image of FIG. 1.
FIG. 1.

Formation works, A(n,p,T ), of cation–water clusters from the vapor at different pressures as a function of the cluster size : (a) Li+(H2O) n , (b) Na+(H2O) n , (c) K+(H2O) n . T = 298 K. φ = 3.15% is the relative humidity value corresponding to p = 1.0 mbar.

Image of FIG. 2.
FIG. 2.

Formation works, A(n,p,T ), of anion–water clusters from the vapor at different pressures as a function of the cluster size: (a) Cl(H2O) n , (b) I(H2O) n . T = 298 K. φ = 3.15% is the relative humidity value corresponding to p = 1.0 mbar.

Image of FIG. 3.
FIG. 3.

Attachment enthalpy; ΔH(n,T), of water molecule to different ion-(H2O) n -clusters as a function of the cluster size n. T = 298 K. Dashed line corresponds to ΔH vap .

Image of FIG. 4.
FIG. 4.

Attachment Gibbs free energy; ΔG(n,p,T), of water molecule to different ion-(H2O) n -clusters as a function of the cluster size n. T = 298 K. Pressure of surrounding vapor p = 1 atm. Dashed line corresponds to ΔG vap .

Image of FIG. 5.
FIG. 5.

Formation works, A(n,p,T ), of different ions-water clusters from the vapor at p = 0.5 mbar as a function of the cluster size n. T = 298 K.

Image of FIG. 6.
FIG. 6.

Selected molecular configurations of some equilibrium size clusters. T = 298 K and p = 7 mbar: (a) Li+, (b) K+, and (c) Cl.

Image of FIG. 7.
FIG. 7.

Formation works, A(n,p,T ), of ion–water clusters from the vapor at different pressures as a function of the cluster size: (a) Na + (H2O) n and (b) Cl (H2O) n . T = 253 K.

Image of FIG. 8.
FIG. 8.

Selected molecular configurations of different ion-(H2O) n clusters at n eq. T = 253 K and p = 0.5 mbar: (a) Na+ and (b) Cl.

Image of FIG. 9.
FIG. 9.

The radial density distributions of water molecules around ions. p = 0.5 mbar: (a) ρ Na + O and (b) ρ I O.

Tables

Generic image for table
Table I.

Potential parameters of SPC/E water model; r OH is the O–H bond length, ∠ HOH is the H–O–H bond angle, ɛ OO and σ OO are the potential well depth and the interaction radius of the LJ potential, q O and q H are the charges of negative and positive sites.22

Generic image for table
Table II.

LJ parameters of ion–water interaction.

Generic image for table
Table III.

Comparison between the Gibbs free energy ΔG, the enthalpy ΔH, of the successive association reactions ion(H2O) n −1 + H2O = ion(H2O) n at the temperature T = 298 K and pressure p = 1 atm, as obtained by the experiment and by using the Monte Carlo simulation method. Also, the ion–oxygen water RDF first peak positions Rion–water are reported.

Generic image for table
Table IV.

Cluster size in equilibrium with vapor, n eq, and formation work at this point Aeq = A(n eq,0.5,T ) for different studied ions. Vapor pressure is 0.5 mbar.

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/content/aip/journal/jcp/137/12/10.1063/1.4754528
2012-09-28
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the stability of ion water clusters at atmospheric conditions: Open system Monte Carlo simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/12/10.1063/1.4754528
10.1063/1.4754528
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