van der Waals potential determined for a spherical box of SPC water at ambient conditions .
Average local density. The horizontal dashed line is the density of the overall system and the two dotted lines indicate a deviation of 0.5%. Error bars correspond to a single standard deviation.
Average molecular orientation with respect to the radial direction. corresponds to a completely random orientation.
Oxygen–oxygen radial distribution functions of water.
Eigenvalues of the spatial density covariance matrix built from 20 concentric spherical layers up to a radius of .
Molecular dipole moment autocorrelation functions.
Dipole moment fluctuations per molecule. The values refer to average fluctuations computed in spherical region of increasing size. Last points (box) are the overall dipole moment fluctuations. Error bars correspond to a single standard deviation.
Sodium–oxygen radial distribution functions. The sodium ion charge is: (a) , (b) , and (c) .
Chloride–oxygen radial distribution functions. The chloride ion charge is: (a) and (b) .
(a) and (b) radial distribution functions.
(a) hydrogen bond distance distributions and (b) hydrogen bond angle distributions.
Simulation conditions and input parameters.
Thermodynamic properties of water.
Comparison between MF and PBC results for sodium and chloride ion solutions. , , , and are, respectively, the density, the electrostatic potential at the ion site, the fluctuations and the Lennard-Jones ion-water interaction energy. All results refer to a subsystem included in a spherical region of radius centered at the ion site. The estimated errors from block averages for , , and are, respectively, 5, 100, and 0.3.
Comparison between MF and PME results for an aqueous solution of acetone. , and are, respectively, the density, the acetone-water electrostatic energy and its fluctuations, and refer to a subsystem included in a spherical region of radius centered at the acetone carbonylic carbon. is the acetone dipole moment and is the average number of hydrogen bonds. The estimated errors from block averages for and are, respectively, 0.4 and 6.
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