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Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations
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Image of FIG. 1.
FIG. 1.

(a) Snapshot of the external and internal interfaces in the silica nanopore represented from a Connolly surface. The oxygen, hydrogen, and silicon atoms are represented in red, white, and yellow, respectively. (b) Scheme of principle of our method in the isothermal–isosurface–isobaric statistical ensemble.

Image of FIG. 2.
FIG. 2.

Snapshots of the silica nanopore and MIL-53(Cr) according to two planes (xy and xz) and z axis. (Carbon atoms are represented in blue and gray color, oxygen atoms in red, hydrogen in white, and silicon in yellow.)

Image of FIG. 3.
FIG. 3.

(a) Density of methanol in the bulk and confined phases for HH framework. (•) and (■) represent the experimental densities (Ref. 60) of the bulk and confined phases. (○) and (□) are the computed bulk and confined densities obtained from III. (×) is the confined density obtained from the GCMC simulation () [(*) = excess)] and (⋆) is the density of bulk phase obtained from NpT simulations. (■) are the results obtained from with R = 10 Å (vertical line in panel b). Average of error bars for III was 7 kg m−3 while for GCMC we calculate 4 kg m−3 as error. (b) Radial density of methanol in HH at T = 300K (solid line), in WH at T = 300 K (dashed line). Bulk phase density (•) and average density obtained from radial profile (■). (c) Radial density of methanol in HH from GCMC simulation (solid line) and our method (dotted line).

Image of FIG. 4.
FIG. 4.

Profile of number of molecules along to z axis in HH (a) and in MIL-53(Cr) (b). In panel (b) we add in inset the profile of oxygen atoms to highlight the density's correlation.

Image of FIG. 5.
FIG. 5.

Normal pressure as a function of time for HH (solid line and bottom axis) and MIL-53(Cr) (dashed line and top axis).

Image of FIG. 6.
FIG. 6.

(a) Total component of the normal pressure parallel to the z axis for HH. (b) Profile of transverse (solid line and left axis) and normal (dashed line and right axis) component of host/guest pressure contribution. (c) p n p t as a function of z. For (b) and (c) we provided an enlargement between z = 30 and z = 40.

Image of FIG. 7.
FIG. 7.

(a) Profile of MIL-53(Cr)/water contribution to the normal (solid line) and transverse pressure (dashed line). Enlargement is provided between z = −35 and z = −15. (b) and (c) Profile of the number of atoms belonging to the MIL-53(Cr) according to the z axis and p n p t , respectively.


Generic image for table
Table I.

Structural characteristics of simulations. L α are the lengths of the boxes along the three axes (α = x, y, z). is the length of framework according to z and N l is the number of liquid molecules. For the silica nanopore (WH/HH) and MIL-53(Cr) the inserted molecules are methanol and water, respectively.

Generic image for table
Table II.

Density (ρ) and number (n) of water and methanol molecules in the bulk (B) and confined (C) phases for the highly and weakly hydrated silica nanopores and the MIL-53(Cr) MOF type. (III) indicates the isothermal–isosurface–isobaric statistical ensemble.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations