Table 2 The effect of the effective concentration and the presence of a counterion on the ion’s coordination number in water.

From: A quantum chemical molecular dynamics repository of solvated ions

# Solvent molecules

Effective conc.

[M]

Ion-Solvent Coordination Number

Na+ (lone)

Na+ (NaCl)

Cl− (lone)

Cl− (NaCl)

32

1.72

6.31 ± 0.19

6.45 ± 0.26

6.53 ± 0.44

6.94 ± 0.44

64

0.87

6.42 ± 0.24

6.57 ± 0.24

6.91 ± 0.52

7.16 ± 0.58

100

0.55

6.52 ± 0.25

6.75 ± 0.24

7.16 ± 0.50

7.30 ± 0.55

300

0.19

6.86 ± 0.19

6.83 ± 0.21

7.13 ± 0.37

7.85 ± 0.31

Exp.17

10

5.55

 

4.5 ± 1.4

 

5.3 ± 1.5

17

3.27

 

4.6 ± 1.4

 

5.3 ± 1.5

40

1.39

 

5.1 ± 0.9

 

5.9 ± 1.1

83

0.67

 

5.3 ± 0.8

 

6.0 ± 1.1

  1. The simulated CN values and uncertainties are calculated from the average and standard deviations obtained via window sampling (10 ps windows), excluding the first 10 ps.
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