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Van der Waals effects in ab initio water at ambient and supercritical conditions
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10.1063/1.3651474
/content/aip/journal/jcp/135/15/10.1063/1.3651474
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/15/10.1063/1.3651474

Figures

Image of FIG. 1.
FIG. 1.

(a) Oxygen-oxygen (g OO) and (b) oxygen-hydrogen (g OH) radial distribution functions obtained from the different methods and from experimental neutron scattering data (Ref. 53) at ambient-like conditions.

Image of FIG. 2.
FIG. 2.

Oxygen-oxygen radial distribution functions () of neighbors for n=1 to 4 [1, 4] obtained from BLYP and BLYP-D3 simulations at ambient-like conditions.

Image of FIG. 3.
FIG. 3.

(a) Oxygen-oxygen radial distribution functions () of 4th, 5th, and 6th neighbors and (b) average oxygen-oxygen angular distribution functions (P(θ)) between the first four neighbors (P (1:4) − (1:4)(θ)) and between the first four neighbors and the 5th neighbor (P 5 − (1:4)(θ)) obtained from BLYP and BLYP-D3 simulations at ambient-like conditions.

Image of FIG. 4.
FIG. 4.

(a) Distribution of number of hydrogen bonds per molecule and (b) vibrational spectra of heavy water obtained from BLYP and BLYP-D3 simulations at ambient-like conditions.

Image of FIG. 5.
FIG. 5.

Oxygen-oxygen radial distribution functions (g OO) obtained at ambient-like conditions from the simulations using the non-modified potential and the modified potentials with a cutoff radius () of 4.0, 3.2, 2.95, and 2.5 Å.

Image of FIG. 6.
FIG. 6.

Evolution of the self-diffusion coefficient (D) obtained from the simulations using a modified potential as a function of the cutoff radius ().

Image of FIG. 7.
FIG. 7.

Comparison of classical and ab initio simulation results obtained with (non-modified MD and BLYP-D3) or without (modified MD and BLYP) dispersion forces in ambient-like liquid water. (a) Oxygen-oxygen radial distribution functions (g OO). (b) Oxygen-oxygen radial distribution functions of 5th neighbor (). (c) Average oxygen-oxygen angular distribution functions of the angles between the first four neighbors (P (1:4) − (1:4)(θ)). (d) Average oxygen-oxygen angular distribution functions of the angles between the first four neighbors and the 5th neighbor (P 5 − (1:4)(θ)).

Image of FIG. 8.
FIG. 8.

Oxygen-oxygen radial distribution function (g OO) calculated from the BLYP and BLYP-D3 simulations and from experiments60 at supercritical-like conditions.

Image of FIG. 9.
FIG. 9.

Neutron total structure factor (F(q)) calculated from the BLYP and BLYP-D3 simulations and from experiments60 at supercritical-like conditions.

Image of FIG. 10.
FIG. 10.

(a) Oxygen-oxygen radial distribution functions of the first five neighbors () and (b) average oxygen-oxygen angular distribution functions (P(θ)) of the angles between the two first neighbors (1-2) and the angles between the first two neighbors and the 3rd neighbor (i-3) obtained from BLYP and BLYP-D3 simulations at supercritical-like conditions.

Image of FIG. 11.
FIG. 11.

(a) Distribution of number of hydrogen bonds per molecule and (b) vibrational spectra of heavy water obtained from BLYP and BLYP-D3 simulations at supercritical-like conditions.

Image of FIG. 12.
FIG. 12.

Interaction energy curves obtained in attractive (a) and purely repulsive (b) configurations of dimer with a charge density cutoff of 280 and 500 Ry and with or without smoothing (S) method with BLYP and BLYP-D3 functionals.

Tables

Generic image for table
Table I.

Summary table of our ab initio simulations: temperature (T), equivalent light-water density (ρ), method and duration of the trajectory.

Generic image for table
Table II.

Maxima (, ) and minima () values of the g OO obtained from the different methods and from experimental neutron scattering data (Ref. 53) at ambient-like conditions.

Generic image for table
Table III.

Self-diffusion coefficients obtained with the Einstein (D Einst) and Green-Kubo (D GK) formula compared with experimental data and other studies at ambient-like conditions. The experimental values have not been modified for the finite size effects here (see text).

Generic image for table
Table IV.

Self-diffusion coefficients obtained with the Einstein (D Einst) and Green-Kubo (D GK) formula compared with experimental data at supercritical-like conditions.

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/content/aip/journal/jcp/135/15/10.1063/1.3651474
2011-10-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Van der Waals effects in ab initio water at ambient and supercritical conditions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/15/10.1063/1.3651474
10.1063/1.3651474
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