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

Table 3. Finite Size-Corrected (Using eq 1) Self-Diffusivities of Cations (D_cation) (Na⁺, K⁺) and OH^– at Different Molalities of 1.99 and 0.48 mol/kg Calculated Using MD^a.

	D_cation/[10^–9 m² s^–1]			D_OH^–/[10^–9 m² s^–1]
	MD		expt	MD		expt
molality (mol/kg)	1.99	0.48	0	1.99	0.48	0
NaOH	1.02	1.36	1.33	0.90	1.17	5.27
KOH	1.59	1.95	1.96	1.09	1.23	5.27

A comparison is made with experimental diffusion coefficients at infinite dilution of ions.⁹⁷ The FF1 OH^– model, in combination with the TIP4P/2005 water model⁴² and the Madrid-Transport Na⁺ and K⁺ models,⁴⁷ are used for the MD simulations.

Table 3. Finite Size-Corrected (Using eq 1) Self-Diffusivities of Cations (Dcation) (Na+, K+) and OH– at Different Molalities of 1.99 and 0.48 mol/kg Calculated Using MDa.

Table 3. Finite Size-Corrected (Using eq 1) Self-Diffusivities of Cations (D_cation) (Na⁺, K⁺) and OH^– at Different Molalities of 1.99 and 0.48 mol/kg Calculated Using MD^a.