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

Table 7

The average electrostatic energies (kJ/mol) per ion of the electrolyte systems using Ewald sum with κ = 0.10 Å⁻¹ employing a velocity Verlet algorithm, where n is the number of (Na⁺ or Cl⁻) ion(s).

System (n)	Na^+-Na^+		Cl^−-Cl^-		Na^+-Cl^-
	Real reciprocal		Real reciprocal		Real reciprocal
A1 (1)	—	—	—	—	−0.29	3.83
A2 (2)	0.00	13.4	0.93	15.7	−11.0	−2.16
A3 (4)	1.70	30.9	2.89	26.5	−23.3	−7.59
A4 (8)	6.86	33.2	6.67	34.9	−48.2	−18.0
A5 (18)	34.1	38.0	29.9	39.3	−100	−42.8
A6 (36)	52.8	34.5	42.7	31.7	−131	−32.9
A7 (72)	107	15.9	90.2	14.1	−193	−13.5
A8 (108)	182	14.4	162	12.8	−272	−11.9
A9 (144)	257	4.91	232	4.61	−347	−4.05