. 2022 Nov 3;126(45):9376–9387. doi: 10.1021/acs.jpcb.2c06381

Table 1. Force Field Parameters for the Na⁺ and K⁺ Models Used (Madrid-2019³⁸ and Madrid-Transport⁴⁷)^a.

	Madrid-2019		Madrid-Transport
	Na⁺	K⁺	Na⁺	K⁺
q_M/[e]	0.85	0.85	0.75	0.75
ϵ_MM/k_B/[K]	177.08	238.83	177.08	238.83
σ_MM/[Å]	2.21737	2.30140	2.21737	2.30140
ϵ_{MO_W}/kB/[K]	95.42	168.43	95.42	168.43
σ_{MO_W}/[Å]	2.60838	2.89040	2.38725	2.89540

ϵ and σ are the Lennard-Jones parameters and q is the atomic partial charge. M refers to the Na⁺ or K⁺ atom. O_W refers to the O-atom of water (TIP4P/2005⁴² model). The Lorentz–Berthelot mixing rules^65,66 are applied for all mixtures, with the exception of [Na/K – H₂O] LJ interactions as specified in this table.

Table 1. Force Field Parameters for the Na+ and K+ Models Used (Madrid-201938 and Madrid-Transport47)a.

Table 1. Force Field Parameters for the Na⁺ and K⁺ Models Used (Madrid-2019³⁸ and Madrid-Transport⁴⁷)^a.