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. Author manuscript; available in PMC: 2022 Feb 24.
Published in final edited form as: J Phys Chem B. 2016 Jul 1;120(33):8617–8630. doi: 10.1021/acs.jpcb.6b02666

Table 3:

Numerical values and symbols used for the MSA model.

Parameter Definition Value (Nonner et al) PV model

Noxy Number oxygens 8 6.5 or 7
ρNaCl [NaCl] 100 mM -
[KCl] - 150 mM
[CaCl2] 0.1 nM to 0.1 M 0.1 nM to 0.1 M
[MgCl2] - 1 mM
ϵf Filter dielectric 63.5 25.0
ϵb Bath dielectric 78.4 78.4
σO O diameter 0.278 nm 0.354 nm
zO O charge −0.5e0 −0.6e0 (backbone) or −0.8e0 (sidechain)
σCa Ca diameter 0.200 nm 0.272 nm
σMg Mg diameter 0.144 nm 0.236 nm
σK K diameter - 0.352 nm
σNa Na diameter 0.204 nm -
σCl Cl diameter 0.362 nm 0.454 nm
zCa Ca charge 2e0 1.77e0
zMg Mg charge 2e0 1.69e0
zK K charge - 1e0
zNa Na charge 1e0 -
zCl Cl charge −1e0 −1e0
RTzf 25.6 mV
Filter Volume 0.375 nm3 0.6 nm3 (LCD) or 0.455 nm3 (LEF)