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Water adsorption isotherms on porous onionlike carbonaceous particles. Simulations with the grand canonical Monte Carlo method
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10.1063/1.3496466
/content/aip/journal/jcp/133/14/10.1063/1.3496466
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3496466

Figures

Image of FIG. 1.
FIG. 1.

The four type I soot models: , , . and , containing 2976, 2376, 2207, and 2133 atoms, respectively.

Image of FIG. 2.
FIG. 2.

The unit placed inside the type II soot model. The numbering of the atoms of this motive is also indicated.

Image of FIG. 3.
FIG. 3.

Type II soot models with and without the unit inside: and , both containing 2999 carbon atoms.

Image of FIG. 4.
FIG. 4.

The adsorption isotherms obtained on type I soot models: (squares), (circles), (triangles), and (diamonds). Open circles correspond to the equilibrium number of water molecules inside the soot particles.

Image of FIG. 5.
FIG. 5.

Adsorption isotherms obtained on type II soot models: (squares) and (circles). Open symbols indicate the average number of waters inside the soot particles.

Image of FIG. 6.
FIG. 6.

Preferential positions of the first adsorbed water molecules inside (a) the , (b) the , and (c) the soot ball at low loading. For clarity, only the inner part of the soot balls is shown.

Image of FIG. 7.
FIG. 7.

Representation of the largest voids, shown as the union of simplicial spherical cavities inside the five different bare carbon soots considered. Different colors correspond to spheres of different radii.

Image of FIG. 8.
FIG. 8.

Ratio of the average number of water molecules found to be adsorbed inside the soot at the highest loading, , and the maximum number of water molecules that could be incorporated in the largest pore of the soot, , as a function of the ratio of the length of the largest pore and the radius of the largest interstitial sphere inside it, . Points corresponding to similar (i.e., type I or type II) soot particles are encircled in order to emphasize the observed trend for similar pores.

Image of FIG. 9.
FIG. 9.

Distributions of the total binding energy of the water molecules (, bottom panel) and of the contributions coming from the interaction with the other water molecules (, middle panel) and with the soot ball (, top panel) in the case of the (full line), (dashed line), (dash-dotted line), and (dash-dot-dotted line) soot at (a) low and (b) high loading. The inset shows the low energy part of the curves on a magnified scale.

Image of FIG. 10.
FIG. 10.

Distributions of the total binding energy of the water molecules (, bottom panel) and of the contributions coming from the interaction with the other water molecules (, middle panel) and with the soot ball (, top panel) in the case of the (full line) and (dashed line) soot at (a) low and (b) high loading. The inset shows the low energy part of the curves on a magnified scale.

Tables

Generic image for table
Table I.

Lennard-Jones parameters corresponding to the different soot atoms. The numbering scheme of the atoms of the unit is shown in Fig. 2.

Generic image for table
Table II.

Point charges located on the unit, used in the calculation of the electrostatic interaction between water and soot. The numbering scheme of the atoms is shown in Fig. 2.

Generic image for table
Table III.

Data of the adsorption isotherms of water on our type I soot particles, as obtained from the simulations. The term “Cond.” indicates the presence of condensed water. The chemical potential values at which sample configurations have been collected for detailed analyses are the same as where the value has been evaluated.

Generic image for table
Table IV.

Data of the adsorption isotherms of water on our type II soot particles, as obtained from the simulations. The term “Cond.” indicates the presence of condensed water. The chemical potential values at which sample configurations have been collected for detailed analyses are the same as where the value has been evaluated.

Generic image for table
Table V.

Isosteric heat of adsorption of water in the different pure carbon soot models considered at low coverage.

Generic image for table
Table VI.

Properties of the largest pores in the different soot models considered.

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/content/aip/journal/jcp/133/14/10.1063/1.3496466
2010-10-08
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Water adsorption isotherms on porous onionlike carbonaceous particles. Simulations with the grand canonical Monte Carlo method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3496466
10.1063/1.3496466
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