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A reactive molecular dynamics simulation of the silica-water interface
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10.1063/1.3407433
/content/aip/journal/jcp/132/17/10.1063/1.3407433
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/17/10.1063/1.3407433

Figures

Image of FIG. 1.
FIG. 1.

Surface of annealed silica. Undercoordinated silicon atoms are bound to only three oxygen atoms. Undercoordinated oxygen atoms are bound to only one silicon atom. [Image generated with QUTEMOL (Ref. 29).]

Image of FIG. 2.
FIG. 2.

System snapshot: z-axis shown as horizontal. Oxygen (red), hydrogen (white), and silicon (yellow) atoms shown. [Image generated with QUTEMOL (Ref. 29).]

Image of FIG. 3.
FIG. 3.

Reax force field validation.

Image of FIG. 4.
FIG. 4.

Water charge distribution. Water molecule charge is distributed about neutral, with oxygen and hydrogen charges distributed about and , respectively.

Image of FIG. 5.
FIG. 5.

Water RDF: RDF between oxygen-oxygen (O–O), hydrogen-hydrogen (H–H), and oxygen-hydrogen (O–H) shown for bulk water.

Image of FIG. 6.
FIG. 6.

Water MSD: mean squared displacement shown for oxygen and hydrogen atoms within a pure water system.

Image of FIG. 7.
FIG. 7.

Silica RDF: RDFs in pure silica shown for oxygen-oxygen (O–O), silicon-silicon (Si–Si), and silicon-oxygen (Si–O).

Image of FIG. 8.
FIG. 8.

Mass densities: Mass densities for the interfacial system, illustrating the locations of the Gibbs dividers (dashed). Included is density of oxygen (red), hydrogen (teal), silicon (blue), and the total (green).

Image of FIG. 9.
FIG. 9.

Silica-water interfacial area. [Image generated with QUTEMOL (Ref. 29).]

Image of FIG. 10.
FIG. 10.

Species quantities: the number of water molecules (c), silanol molecules (d), NBO atoms (b), and undercoordinated silicon atoms (a).

Image of FIG. 11.
FIG. 11.

Water dipole moment: orientation of water molecules given as cosine of the angle between dipole moment and surface normal (z-axis). Error bars are given as inverse square-root of number of water molecules. Gibbs dividers (dashed line) shown for reference.

Image of FIG. 12.
FIG. 12.

Electric potential: averaged over both halves of the interface. Distance (z) shown is distance from the center of the silica slab.

Tables

Generic image for table
Table I.

Water data.

Generic image for table
Table II.

Water data. Reax results compared with ab initio, SPC/E, and experimental. Water bond length is given as . RDF minimum and maximum values are local min and max. Diffusion is atomic self-diffusion.

Generic image for table
Table III.

Silica data. Pure silica in Reax computed with MD and experiment. Silicon oxygen bond is given as . Max and min RDF values are local min and max values. Coordination is calculated as the average number with the first coordination shell. Full width at half maximum is given in parentheses.

Generic image for table
Table IV.

Interface data. is geminal silanol. Full width at half maximum is given in parentheses.

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/content/aip/journal/jcp/132/17/10.1063/1.3407433
2010-05-04
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A reactive molecular dynamics simulation of the silica-water interface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/17/10.1063/1.3407433
10.1063/1.3407433
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