1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Zeolitic imidazolate framework-8 as a reverse osmosis membrane for water desalination: Insight from molecular simulation
Rent:
Rent this article for
USD
10.1063/1.3573902
/content/aip/journal/jcp/134/13/10.1063/1.3573902
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/13/10.1063/1.3573902

Figures

Image of FIG. 1.
FIG. 1.

Schematic illustration of the simulation system. Two chambers (aqueous solution with 0.5 M NaCl on the left and pure water bath on the right) are separated by a ZIF-8 membrane. Two graphene plates in the two chambers are exerted under hydraulic pressures P left and P right, respectively. Color codes of ZIF-8: Zn, red; N, blue; C, cyan; H, white; graphene, yellow; Na+, blue; Cl, orange; H of H2O, white; O of H2O, magenta (left chamber) and green (right chamber).

Image of FIG. 2.
FIG. 2.

ZIF-8 membrane. As shown in the xy plane, there exist 36 geometrically identical pores along the z-axis. The pore morphologies are illustrated in the yz plane, with large cavities in yellow and small apertures in green.

Image of FIG. 3.
FIG. 3.

(a) A fragmental cluster of ZIF-8 used for charge calculation. (b) Atomic charges in ZIF-8. Color codes: Zn, red; N, blue; C, grey; and H, white.

Image of FIG. 4.
FIG. 4.

Simulation snapshots at t = 2, 7, and 12 ns, respectively. The pressure difference is 90 MPa. The dashed lines indicate the positions of two graphene plates after reaching a steady state at approximately t = 2 ns.

Image of FIG. 5.
FIG. 5.

Number distributions N d(z) of Na+ and Cl ions along the z-axis at t = 2, 7, and 12 ns, respectively. The pressure difference is 90 MPa. ZIF-8 membrane is between the two dotted lines. The pores (a, b, c, and d) are morphologically identical, but located in different positions at the z-axis.

Image of FIG. 6.
FIG. 6.

Number of net transferred water molecules N w(t) from NaCl solution to pure water bath as a function of time.

Image of FIG. 7.
FIG. 7.

Water flux J w as a function of pressure difference ΔP. The dotted line is to guide the eye.

Image of FIG. 8.
FIG. 8.

Water flux as a function of inverse temperature (1000/T) at ΔP = 90 MPa. The dashed line fits to the Arrhenius equation.

Image of FIG. 9.
FIG. 9.

Autocorrelation function c(t) of hydrogen-bonding in ZIF-8 membrane at ΔP = 90 MPa and in bulk phase, respectively.

Tables

Generic image for table
Table I.

Force field parameters for ZIF-8, water, ions, and graphene.

Loading

Article metrics loading...

/content/aip/journal/jcp/134/13/10.1063/1.3573902
2011-04-07
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Zeolitic imidazolate framework-8 as a reverse osmosis membrane for water desalination: Insight from molecular simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/13/10.1063/1.3573902
10.1063/1.3573902
SEARCH_EXPAND_ITEM