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How intermolecular charge transfer influences the air-water interface
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10.1063/1.4758457
/content/aip/journal/jcp/137/15/10.1063/1.4758457
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/15/10.1063/1.4758457

Figures

Image of FIG. 1.
FIG. 1.

Profile of the average water density across the air-water interface as a function of z-position for the different water models investigated. Solid lines have no intermolecular charge transfer, while dashed lines do. Zero represents the GDS.

Image of FIG. 2.
FIG. 2.

Profile of the average total dipole of water across the air-water interface for the different water models investigated. Dashed lines have intermolecular charge transfer.

Image of FIG. 3.
FIG. 3.

Profile of the average distance between first solvation shell water oxygens minus the average bulk distance across the air-water interface for the water models investigated. Dashed lines have intermolecular charge transfer.

Image of FIG. 4.
FIG. 4.

Profile of the charge density as a function of z-position for the models with charge transfer enabled with the dashed line representing the system with double the x and y box lengths.

Image of FIG. 5.
FIG. 5.

Profile of the integrated charge as a function of z-position for the models and line types described in Figure 4.

Image of FIG. 6.
FIG. 6.

Profile of the number of hydrogen bond acceptors minus the number of donors as a function of z-position for the water models investigated. Dashed lines have intermolecular charge transfer.

Image of FIG. 7.
FIG. 7.

Electrostatic potential across the air-water interface for the water models investigated. Dashed lines have intermolecular charge transfer, and the inset is a close up near the GDS.

Tables

Generic image for table
Table I.

Comparison of the properties of pure water between simulation results for the CT-FLEX model and experiment at 298 K.

Generic image for table
Table II.

Interfacial widths and surface tensions for the models investigated.

Generic image for table
Table III.

Potential drops across the air-water interface for the models investigated.

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/content/aip/journal/jcp/137/15/10.1063/1.4758457
2012-10-15
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: How intermolecular charge transfer influences the air-water interface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/15/10.1063/1.4758457
10.1063/1.4758457
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