Journal of Chemistry

Research Article

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

Table 4

The average hydration numbers (n_io (R₁)) and residence times (τ_io, ps) of water molecules in the first hydration shells of Na⁺ and Cl⁻ in SPC/E water at 25°C employing a velocity Verlet algorithm where R₁ = 3.15 Å for Na⁺ and R₁ = 3.95 Å for Cl⁻.


System	κ = 0.05 Å⁻¹				κ = 0.10 Å⁻¹				κ = 0.25 Å⁻¹
System	n_NaO (R₁)	τ_NaO	n_ClO (R₁)	τ_ClO	n_NaO (R₁)	τ_NaO	n_ClO (R₁)	τ_ClO	n_NaO (R₁)	τ_NaO	n_ClO (R₁)	τ_ClO

A1	5.65	12.9	7.62	8.59	5.67	13.5	7.82	9.26	5.69	14.0	7.58	9.26
A2	5.66	15.6	7.63	9.52	5.70	18.0	7.82	9.86	5.65	18.6	7.64	10.4
A3	5.66	16.7	7.63	9.38	5.71	18.7	7.82	10.3	5.68	19.4	7.51	12.0
A4	5.66	16.3	7.59	9.56	5.70	18.2	7.81	10.6	5.69	21.3	7.52	12.1
A5	5.64	14.3	7.57	9.43	5.70	18.4	7.78	10.5	5.67	21.2	7.54	12.8
A6	5.67	13.8	7.55	9.47	5.74	18.0	7.78	11.1	5.64	22.4	7.59	13.1
A7	5.78	13.2	7.59	9.75	5.76	17.9	7.65	11.7	5.53	23.7	7.63	14.2
A8	5.85	14.0	7.62	10.3	5.90	18.8	7.69	12.6	5.47	25.8	7.68	15.6
A9	5.94	13.9	7.65	10.8	5.98	20.0	7.72	14.1	5.31	28.0	7.71	17.1