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

Table 5

Average coordination numbers (n_ii (R₁)) and residence times (τ_ii, ps) of Na⁺ and Cl⁻ in the first coordination shells around Na⁺ and Cl⁻ in SPC/E water at 25°C with κ = 0.10 Å⁻¹ employing a velocity Verlet algorithm where R₁ = 9.95 Å. n_ii (R1) = n_ii (R1) +1.

System	nNaNa (R1)	τNaNa	nClCl (R1)	τClCl	nNaC l (R1)	τNaCl	nClNa (R1)	τClNa	nNaCl (R1)/nNaNa (R1)	nClNa (R1)/nClCl (R1)	τNaCl/τNaNa	τClNa/τClCl
A3	.118	12.8	.182	14.6	.632	55.3	.632	58.0	—	—	4.32	3.97
A4	.371	15.2	.374	17.6	1.22	74.5	1.22	94.0	—	—	4.90	5.34
A5	1.25	22.1	1.41	25.0	2.70	110.	2.70	120.	1.20	1.12	4.98	4.80
A6	2.04	27.0	2.10	29.6	3.80	115.	3.80	114.	1.25	1.23	4.26	3.85
A7	3.67	34.3	3.95	38.1	5.84	102.	5.84	102.	1.25	1.18	2.97	2.68
A8	5.83	42.2	6.33	48.2	8.29	106.	8.29	108.	1.21	1.13	2.51	2.24
A9	7.93	48.6	8.55	51.3	10.7	115.	10.7	115.	1.20	1.12	2.37	2.24