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A first principles investigation of water dipole moment in a defective continuous hydrogen bond network
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View: Figures


Image of FIG. 1.
FIG. 1.

(a) Temperature and total energy of the system as a function of the simulation time. The range from , marked by a vertical dashed line, refers to the preequilibration before the statistical analysis as described in the text. (b) Dipole-dipole autocorrelation function vs time. The dashed arrow indicates approximately the decay time .

Image of FIG. 2.
FIG. 2.

Radial distribution function (solid line) and integrated coordination number (dashed line) for Cl–O in the simulated solution.

Image of FIG. 3.
FIG. 3.

Dipole moment distributions for pure water (left panel), salty water including all molecules (central panel), and salty water excluding monomers in the hydration shells of and (right panel). The various curves, indicated in the legend, show the contributions of water molecules characterized by different numbers of hydrogen bonds. The smooth black solid lines represent the Gaussian fits to each distribution.

Image of FIG. 4.
FIG. 4.

(a) Dipole moment distribution for all the water molecules forming the first hydration shell of both and . (b) Dipole moment distribution for hydration waters of each solute: (blue) and (red). Solid lines in (a) and (b) are Gaussian fits to the distributions; numerical values refer to the Gaussian centers to the fits and their respective fit errors.

Image of FIG. 5.
FIG. 5.

Oxygen Wannier center distance for pure (dotted) and the bulklike waters of NaCl aqueous solution (solid). Data binned at 10% of the total number of events for each calculation: 90 and 199 bins for pure and salty water, respectively. Black curves refer to the distance of the lone pair WFCs from O and gray ones to the distance of the -bond WFCs from O.

Image of FIG. 6.
FIG. 6.

Schematic of hydrogen bond network with indicated hydrogen bond between: (a) molecules 1 and 2 and (b) molecules 2 and 3. The parameter for each hydrogen bond is influenced by the number of hydrogens and/or oxygens bonded to them; see text for details.

Image of FIG. 7.
FIG. 7.

Dipole moment distribution in atomic units for H-bond networked molecules used in the calculations for pure liquid water (dotted) and the salt solution (solid).

Image of FIG. 8.
FIG. 8.

Change in percent contribution of the order parameter for salty water. Pure water values have been subtracted for clarity.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A first principles investigation of water dipole moment in a defective continuous hydrogen bond network