Table 2

Layer charge, mean Na+ and Cl concentration in the three interlayer spaces for the three systems (2WL, 3WL, and 5WL), and associated NaCl concentration in the bulk liquid. Interlayer ion concentrations were calculated either from our MD simulation results or by applying the MGC or MEP models with an accessible volume corresponding to the ‘closest approach’ hypothesis as used in Table 1 (values in parentheses correspond the value calculated with the ‘Na peaks’ hypothesis). All concentrations were normalized to the effective interlayer thickness corresponding to a water density of 1 kg dm−3. Note that the computed surface charge was higher than the overall surface charge because no isomorphic substitution took place near the edges, meaning that the surface charge in the middle part of the layers was larger than the average charge of the layers. Values highlighted in bold were averaged over the three interlayer nanopores in each simulation. NA: Not Applicable.

————— Concentrations in the interlayer space —————Bulk
MDMGC modelMEP modelMD
Na+ClNa+ClNa+ClNaCl
SystemsCharge in C m−2— Mean concentrations in mol kg−1mol kg−1
2WL−0.11 and −0.134.104.4 (NA)0.014 (NA)4.4 (NA)0.006 (NA)0.54
−0.13 and −0.164.805.4 (NA)0.011 (NA)5.3 (NA)0.005 (NA)
−0.16 and −0.114.304.9 (NA)0.013 (NA)4.9 (NA)0.006 (NA)
0.134.404.9 (NA)0.013 (NA)4.9 (NA)0.006 (NA)
3WL−0.09 and −0.112.20.0102.4 (2.4)0.044 (0.013)2.3 (2.3)0.041 (0.012)0.44
−0.11 and −0.142.90.0353.0 (3.0)0.036 (0.010)2.9 (2.9)0.033 (0.010)
−0.14 and −0.092.60.0152.7 (2.7)0.040 (0.011)2.6 (2.6)0.036 (0.011)
0.112.60.0202.7 (2.7)0.040 (0.011)2.6 (2.6)0.037 (0.011)
5WL−0.11 and −0.131.50.0331.6 (1.6)0.046 (0.026)1.6 (1.6)0.039 (0.024)0.30
−0.13 and −0.151.90.0431.8 (1.8)0.042 (0.024)1.8 (1.8)0.035 (0.021)
−0.15 and −0.111.60.0311.7 (1.7)0.044 (0.025)1.8 (1.7)0.037 (0.022)
0.131.70.0361.7 (1.7)0.044 (0.025)1.7 (1.7)0.037 (0.022)0.54