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Excess protons in water-acetone mixtures
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View: Figures


Image of FIG. 1.
FIG. 1.

Pivot-oxygen water (top panel) and pivot-oxygen acetone (middle panel) site-site pair correlation functions for W-A solutions with concentrations x w = 1 (solid line), x w = 0.9 (circles), x w = 0.8 (squares), x w = 0.5 (triangles), and x w = 0.25 (diamonds). Bottom panel: Cumulative integrals of the pivot-oxygen water connectedness correlation function (open symbols) for representative -type mixtures with x w = 0.5 (triangles, right y-axis) and x w = 0.25 (circles, left y-axis). Also shown are results for cumulative integrals of the corresponding pair correlation function (black symbols).

Image of FIG. 2.
FIG. 2.

Free energy associated with the Zundel-Eigen order parameter ξ (see text) for different W-A solutions: x w = 1 (circles); x w = 0.5 (squares); x w = 0.25 (diamonds). In the inset we present the concentration dependence of the free energy barrier for Zundel-Eigen interconversions.

Image of FIG. 3.
FIG. 3.

Time dependence of pivot-oxygen label in different W-A mixtures. (a): x w = 1; (b): x w = 0.8; (c): x w = 0.25.

Image of FIG. 4.
FIG. 4.

Population relaxations of the pivot-oxygen label for different W-A solutions (circles). The solid lines represent linear fits for t ≳ 1 ps intervals. The inset shows results for rates of proton transfer as a function of the water molar fraction obtained from the fits.

Image of FIG. 5.
FIG. 5.

Time evolution of the different parameters along a proton transfer episode in an x w = 0.25 W-A solution. (a): Pivot label; (b): Asymmetric stretch coordinate (see text); (c): Distance between the center of mass of water molecule W 2 and nearby water and acetone molecules W 6 and A 1 (see Fig. 6); (d): Same as (c), for water molecule W 1 and nearby water and acetone molecules W 4 and A 2 (see Fig. 6).

Image of FIG. 6.
FIG. 6.

Snapshots of selected configurations along the proton transfer episode described in Fig. 5. (a) t = −50 ps; (b) t = −30 ps; (c) t = 70 ps.

Image of FIG. 7.
FIG. 7.

Probability densities for the number of acceptor water molecules in the second solvation shell of H3O+, in different water-acetone solutions.

Image of FIG. 8.
FIG. 8.

Root mean square displacements for the proton coordinate in different W-A solutions: x w = 1 (circles); x w = 0.9 (squares); x w = 0.8 (triangles up); x w = 0.7 (triangles down); x w = 0.25 (diamonds). The thick solid lines correspond to linear fits for t > 1.25 ps. The inset includes results for the diffusion coefficients for H+ (black circles), experimental results taken from Ref. 53 (open squares) and Li+ (open circles).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Excess protons in water-acetone mixtures