56
A. S. Kazemi and M. A. Abdol
Table 1
Summary of the configurations and parameters of MD results on pristine and functionalized nano-porous graphene for water desalination used in the
literature
References L
x
× L
y
L
z1 /L
z2
Pressure
Pore diameter Water
diameter
Ion ddiameter Number of
water
molecules
Salt molarity Functional
groups
[104]
56.6 Å
× 55.3 Å
20 Å/20 Å –
7.5 Å
10.5 Å
14.5 Å
–
Na +
in bulk
~5.9
± 0.6 Å
Cl −
in bulk
~7.2
± 0.9 Å
4100 water
molecules
0.025 M
(NaCl)
0.25 M (NaCl)
0.6 M (NaCl)
COO −
,
NH3 +
, OH −
[102]
40 Å
× 40 Å
60 Å
× 60 Å
40 Å/40 Å
60 Å/60 Å
100 MPa
100 MPa
7.5 Å
27.5 Å
–
–
6479–14974 –
–
[98]
30 Å
× 30 Å
15 Å/60 Å 100–200 MPa 1.5 Å 2
62 Å 2
–
–
825 water
molecules
16 Na +
, 16
Cl −
OH, H
[103]
30 Å
× 30 Å
15 Å/60 Å 2.9 MPa
14. 6 MPa
146 MPa
23 Å 2
955 water
molecules
2 Na +
, 2 Cl −
H
[109]
–
10 Å/10 Å –
5 Å 2
–
–
–
N, F, H
[110]
2.9 Å
× 2.9 Å
40 Å/40 Å –
3.7 Å
17.6 Å
–
–
–
0.5 M NaCl
F, N
[106]
30 Å
× 30 Å
–
–
2 Å
6.9 Å
11 Å
–
–
1240 water
molecules
8 Na +
, 8 Cl −
Si
(continued)