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Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet
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10.1063/1.4804300
/content/aip/journal/jcp/138/20/10.1063/1.4804300
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4804300

Figures

Image of FIG. 1.
FIG. 1.

A snapshot of the initial setup of the system for and classical molecular dynamics (MD) simulations.

Image of FIG. 2.
FIG. 2.

The density profiles (upper panel) and average numbers of hydrogen bonds (lower panel) of water in the vicinity and away from the graphene sheet as given by and classical molecular dynamics simulations. The different curves are as specified in the lower panel of the figure.

Image of FIG. 3.
FIG. 3.

The oxygen and hydrogen atomic density profiles in the vicinity and away from the graphene sheet (left panel). A snapshot of the hydrogen bonded structure of some water molecules in the vicinity of the graphene sheet (right panel).

Image of FIG. 4.
FIG. 4.

The angular distributions of the dipole moment (upper panel) and O–H bond vectors (lower panel) of water with respect to the axis perpendicular to the graphene surface. The solid and dashed curves are for the first and second solvation layers around the graphene sheet.

Image of FIG. 5.
FIG. 5.

The time dependence of intermittent (upper panel) and continuous (lower panel) residence time correlation functions in the first and second solvation layers of the graphene sheet as obtained from simulations. The different curves are as specified in the upper panel.

Image of FIG. 6.
FIG. 6.

The time dependence of intermittent (upper panel) and continuous (lower panel) residence time correlation functions in the first and second solvation layers of the graphene sheet as obtained from classical simulations for and 0.7. The different curves are as specified in the lower panel.

Image of FIG. 7.
FIG. 7.

The decay profiles of second rank orientational time correlation functions as obtained from molecular dynamics (upper panel) and classical molecular dynamics (lower panel) calculations for and 0.7. The different curves are as specified in the lower panel.

Image of FIG. 8.
FIG. 8.

The plots of continuous hydrogen bond correlation functions. The upper and lower panels are as in Fig. 7 .

Image of FIG. 9.
FIG. 9.

The vibrational power spectrum of water molecules in the interfacial region (dashed curve) and in the second solvation layer (solid curve) of the graphene sheet as obtained from molecular dynamics simulations.

Tables

Generic image for table
Table I.

Details of the various systems studied for different graphene sheet-water interaction potentials.

Generic image for table
Table II.

Values of the intermittent (τ) and continuous (τ) residence times (in ps) of water molecules in two different solvation layers of the graphene sheet.

Generic image for table
Table III.

Values of the diffusion coefficients in units of 10 cm s.

Generic image for table
Table IV.

Second rank orientational relaxation times ( in ps) of water molecules in two solvation layers of the graphene sheet.

Generic image for table
Table V.

Average hydrogen bond lifetimes (τ in ps) of water molecules.

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/content/aip/journal/jcp/138/20/10.1063/1.4804300
2013-05-22
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4804300
10.1063/1.4804300
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