Fig.1-34 The free-energy surface, ΔF, representing the adsorption states of (a) Na+ and (b) Cs+ in the interlayer of 2:1-type tri-octahedral clay minerals obtained from first principles metadynamics and the adsorption structure corresponding to its minimum

Fig.1-34 The free-energy surface, DF, representing the adsorption states of (a) Na+ and (b) Cs+ in the interlayer of 2:1-type tri-octahedral clay minerals obtained from first principles metadynamics and the adsorption structure corresponding to its minimum

Fig.1-34 The free-energy surface, ΔF, representing the adsorption states of (a) Na⁺ and (b) Cs⁺ in the interlayer of 2:1-type tri-octahedral clay minerals obtained from first principles metadynamics and the adsorption structure corresponding to its minimum

The vertical and horizontal axes in the figures show the metal (M)_-water O (O_w) coordination number (CN), n_MOw, and the M-basal O (O_b) CN, n_MOb, per metal ion, respectively. These two CNs are regarded as indicators of the affinity of the metal cations for the water and clay layers, respectively.

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