Dynamic and Static Properties of Aqueous NaCl Solutions at 25°C as a Function of NaCl Concentration: A Molecular Dynamics Simulation Study

Table 3

Diffusion coefficients (D, 10⁻⁹ m²·sec⁻¹) of NaCl in SPC/E water at 25°C employing a velocity Verlet algorithm, where n is the number of (Na⁺ or Cl⁻) ion(s).

System (n)	κ = 0.05	κ = 0.10	κ = 0.15	κ = 0.20	κ = 0.25	Best to exp.	(κ, Å^−1)
A1 (1)	5.73	5.06	5.08	4.56	4.61	A1 (0.25)	4.61
A2 (2)	4.65	3.85	3.82	3.94	3.73	A2 (0.25)	3.73
A3 (4)	3.91	3.46	3.64	3.47	3.15	A3 (0.25)	3.15
A4 (8)	3.50	3.20	3.28	3.22	2.98	A4 (0.25)	2.98
A5 (18)	3.05	2.82	3.17	3.00	2.69	A5 (0.25)	2.69
A6 (36)	2.43	2.48	2.86	2.86	2.65	A6 (0.05)	2.43
A7 (72)	1.81	2.05	2.46	2.48	2.36	A7 (0.10)	2.05
A8 (108)	1.41	1.64	2.07	2.10	2.02	A8 (0.10)	1.64
A9 (144)	1.14	1.34	1.69	1.78	1.73	A9 (0.10)	1.34