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Coarse-grained potential models for structural prediction of carbon dioxide (CO2) in confined environments
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10.1063/1.3674979
/content/aip/journal/jcp/136/2/10.1063/1.3674979
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3674979

Figures

Image of FIG. 1.
FIG. 1.

(a) COM density profile, (b) molecular orientation profile, (c) relative orientation profile of supercritical carbon dioxide (T = 323 K, P = 10.1 MPa) confined inside a 2.232 nm wide graphite slit pore, (d) COM coordinates used to study the relative orientation of two carbon dioxide molecules.

Image of FIG. 2.
FIG. 2.

(a) Functional form of CGSS wall-CO2 and CO2-CO2 interaction potentials, (b) comparison of with .

Image of FIG. 3.
FIG. 3.

Comparison of (a) CG wall-fluid PMF profile, , (solid line) and (b) CG fluid-fluid PMF profile, , (solid line) with their respective target AA-MD PMF profiles (open circle) for carbon dioxide confined inside a 2.232 nm wide graphite slit pore at T = 323 K and P = 10.1 MPa. The reference potential value is subtracted from each PMF profile while plotting.

Image of FIG. 4.
FIG. 4.

Comparison of the CG wall-fluid PMF, , (left) and the CG fluid-fluid PMF, , (right) profiles obtained from CGSS potentials (solid line) with their respective target AA-MD PMF profiles (open circle) at different thermodynamic states. The reference potential value is subtracted from each PMF profile while plotting.

Image of FIG. 5.
FIG. 5.

Comparison of the COM density and potential profiles obtained by using the quasi-continuum potentials in EQT (solid line) with those obtained from AA-MD simulations (open circle) for supercritical carbon dioxide (T = 348 K and P = 9.05 MPa) confined inside H = 2.232 nm and H = 1.488 nm wide graphite slit pores. The reference potential value is subtracted from each PMF profile while plotting.

Image of FIG. 6.
FIG. 6.

COM density profile of carbon dioxide confined inside different width graphite slit pores at a high pressure (left) and a low pressure (right) confinement state. Solid line represents the results from EQT and open circle are the AA-MD results. c avg is reported in units of molecules/nm3.

Image of FIG. 7.
FIG. 7.

COM density profile of carbon dioxide confined inside different width graphite slit pores at two different supercritical temperature states. Solid line represents the results from EQT and open circle are the AA-MD results. c avg is reported in units of molecules/nm3.

Image of FIG. 8.
FIG. 8.

Comparison of the COM density profile obtained from CG-MD simulations (solid line) with those obtained from AA-MD simulations (open circle).

Image of FIG. 9.
FIG. 9.

Comparison of the COM density profile inside H = 0.60 nm (left) and H = 0.744 nm (right) slit pores as obtained from CG-MD simulations (broken line) and EQT (solid line) with those obtained from AA-MD simulations (open circle).

Tables

Generic image for table

Parametrization of CGSS wall-fluid and fluid-fluidinteraction potential.

Generic image for table

Parametrization of the truncated softer repulsive core potential, .

Generic image for table
Table I.

Parameters of CGSS wall-fluid and fluid-fluid interaction potentials.

Generic image for table
Table II.

Softer repulsive core parameters.

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/content/aip/journal/jcp/136/2/10.1063/1.3674979
2012-01-09
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained potential models for structural prediction of carbon dioxide (CO2) in confined environments
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3674979
10.1063/1.3674979
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