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Polarizability effects in molecular dynamics simulations of the graphene-water interface
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10.1063/1.4789583
/content/aip/journal/jcp/138/5/10.1063/1.4789583
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789583
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Side view of the simulation box with SPC/E water molecules on a neutral non-polarizable graphite surface. Red, white, and cyan spheres represent oxygen, hydrogen, and carbon atoms, respectively.

Image of FIG. 2.
FIG. 2.

Top: Oxygen (left) and hydrogen (right) density profiles of SPC/E and SWM4_DP water on neutral non-polarizable graphene surfaces. Middle: Oxygen (left) and hydrogen (right) density profiles of SWM4_DP water on neutral polarizable graphene surfaces of different polarizability α. Bottom: Oxygen (left) and hydrogen (right) density profiles of SWM4_DP water on charged non-polarizable and charged polarizable graphene surfaces.

Image of FIG. 3.
FIG. 3.

Left: The orientation distribution of SWM4_DP water molecules on polarizable graphene surfaces. Only the water molecules in the first hydration layer are considered in this calculation. Right: The number of hydrogen and oxygen atoms of SWM4_DP water molecules within the first peaks observed on the atomic density profiles (see Figure 2 ). On both left and right panels, the results obtained for SPC/E water on non-polarizable graphene were also reported (pink circle) to compare with the results obtained for SWM4_DP (black) water on neutral non-polarizable graphene.

Image of FIG. 4.
FIG. 4.

The orientation distribution of SWM4_DP interfacial water on charged non-polarizable and charged polarizable graphene surfaces. The results obtained for SWM4_DP water molecules (black circles) on neutral non-polarizable graphene are also shown for comparison. Only water molecules in the first hydration layer are used for this analysis.

Image of FIG. 5.
FIG. 5.

Number of hydrogen bonds per water molecule (left panels) and hydrogen bond density profiles (right panels) as a function of vertical distance z from the surface. The results obtained for SPC/E and SWM4_DP water on neutral non-polarizable graphene, for SWM4_DP water on neutral polarizable graphene, and for SWM4_DP water on charged non-polarizable and charged polarizable graphene are shown in the top, middle, and bottom panels, respectively.

Image of FIG. 6.
FIG. 6.

Residence auto-correlation function (left panels), mean square displacement as a function of time (middle panels), and reorientation correlation function (right panels) for interfacial water on graphene surfaces. Top, middle, and bottom panels are for the results for SPC/E and SWM4_DP water on neutral non-polarizable graphene surface, SWM4_DP water on neutral graphene as a function of graphene polarizability, and SWM4_DP water on charged graphene, polarizable, and non-polarizable, respectively.

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/content/aip/journal/jcp/138/5/10.1063/1.4789583
2013-02-07
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Polarizability effects in molecular dynamics simulations of the graphene-water interface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789583
10.1063/1.4789583
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