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First-principles molecular dynamics simulations of and CH3COO adsorption at the aqueous quartz interface
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10.1063/1.4769727
/content/aip/journal/jcp/137/22/10.1063/1.4769727
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4769727
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Vertical separation between the quartz surface and centre of mass of (a) CH3COO, and (b) , taken from the CPMD simulations. Also shown is (c) the (CO)O⋅⋅⋅H(OSi) distance for ethanoate, and (d) the NH⋅⋅⋅O(H)Si for ammonium. In both (c) and (d) the black dashed line shows the corresponding RDF-determined cutoff used in our hydrogen-bonding criteria.

Image of FIG. 2.
FIG. 2.

Continuous hydrogen-bond time-autocorrelation functions for: (left) ethanoate–quartz (eq) and ethanoate–water (ew) hydrogen-bonds, and, (right) ammonium–quartz (aq) and ammonium–water (aw) hydrogen-bonds, taken from the CPMD simulations.

Image of FIG. 3.
FIG. 3.

Snapshots of typical configurations of (a) ethanoate and (b) ammonium at the aqueous (100) α-quartz interface. (a) Shows ethanoate in a bidentate orientation whilst in (b) ammonium is bound monodentate to the surface. Silicon atoms are shown as yellow, oxygen as red, hydrogen as white, nitrogen as blue, and carbon as green. Water is omitted for clarity.

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/content/aip/journal/jcp/137/22/10.1063/1.4769727
2012-12-11
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles molecular dynamics simulations of NH 4+ and CH3COO− adsorption at the aqueous quartz interface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/22/10.1063/1.4769727
10.1063/1.4769727
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