Table 1 Comparison of phase transition potentials predicted from all-atom simulations with experimental capacitance peak positions

From: Electric double layer structure in concentrated aqueous solution

VSHE

Cathodic peak

Anodic peak

Simulation

Experiment

Simulation

Experiment

5 mM (Dilute in simulation)

−0.78

−0.84

−0.47

−0.34

100 mM

−0.78

−0.78

−0.56

−0.49

200 mM

−0.77

−0.78

−0.70

−0.59

  1. Theoretical phase-transition potentials are determined using Maxwell construction lines on the S-shaped curves in Fig. 1b, while experimental peak positions are extracted from the capacitance curves in Fig. 1e.
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