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Density dependence of the entropy and the solvation shell structure in supercritical water via molecular dynamics simulation
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10.1063/1.4720575
/content/aip/journal/jcp/136/21/10.1063/1.4720575
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/21/10.1063/1.4720575
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Calculated O–O RDFs with different box sizes and various simulated time lengths at ρ = 1.1441ρ c and T = 666 K.

Image of FIG. 2.
FIG. 2.

Isothermal variation of the two-particle correlation entropy with the density (T = 666 K).

Image of FIG. 3.
FIG. 3.

Isothermal variation of the thermodynamic excess entropy and two-particle correlation entropy with the density (T = 666 K).

Image of FIG. 4.
FIG. 4.

Calculated oxygen-oxygen RDF g O–O and cumulative translational order integral I s(tr) as a function of the oxygen-oxygen distance r O–O under various conditions.

Image of FIG. 5.
FIG. 5.

Calculated O–O orientational distribution functions g(θ, ϕ|r) of water in the r ⩽ 0.32 nm region under various conditions, where θ, ϕ are the polar angle and the azimuthal angle in the spherical coordinate system, respectively. (a) g(θ, ϕ|r) for ambient water (ρ = 1.0 g/cm3, T = 298 K) in the r ⩽ 0.32 nm region. (b) g(θ, ϕ|r) for SCW (ρ = 1.14ρ c , T = 1.03T c = 666 K) in the r ⩽ 0.32 nm region. The position of the oxygen atom of the central water molecule is set as the origin of the coordinates and the central water molecule is set to locate within the XZ plane and symmetric about the Z axis.

Image of FIG. 6.
FIG. 6.

Calculated O–O orientational distribution functions g(θ, ϕ|r) of water in the 0.32 nm < r ⩽ 0.56 nm region under various conditions, where θ, ϕ are the polar angle and the azimuthal angle in the spherical coordinate system, respectively. (a) g(θ, ϕ|r) for ambient water (ρ = 1.0 g/cm3, T = 298 K) in the 0.32 nm < r ⩽ 0.56 nm region. (b) g(θ, ϕ|r) for SCW (ρ = 1.14ρ c , T = 1.03T c = 666 K) in the 0.32 nm < r ⩽ 0.56 nm region. The position of the oxygen atom of the central water molecule is set as the origin of the coordinates and the central water molecule is set to locate within the XZ plane and symmetric about the Z axis.

Image of FIG. 7.
FIG. 7.

Calculated O–O spatial distribution functions of water under various conditions. (a) g(x, y, z) ⩾ 1.5 for ambient water (ρ = 1.0 g/cm3, T = 298 K) with XZ plane is in the plane. (b) g(x, y, z) ⩾ 1.5 for ambient water (ρ = 1.0 g/cm3, T = 298 K) with YZ plane is in the plane. (c) g(x, y, z) ⩾ 1.3 for SCW (ρ = 1.14ρ c , T = 1.03T c = 666 K) with XZ plane is in the plane. (d) g(x, y, z) ⩾ 1.3 for SCW (ρ = 1.14ρ c , T = 1.03T c = 666 K) with YZ plane is in the plane. The position of the oxygen atom of the central water molecule is set as the origin of the coordinates and the central water molecule is set to locate within the XZ plane and symmetric about the Z axis.

Image of FIG. 8.
FIG. 8.

Calculated average hydrogen bond lengths at various densities (T = 1.03T c = 666 K).

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/content/aip/journal/jcp/136/21/10.1063/1.4720575
2012-06-01
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density dependence of the entropy and the solvation shell structure in supercritical water via molecular dynamics simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/21/10.1063/1.4720575
10.1063/1.4720575
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