Water models presented in paper
- Potential Parameters
Model Parameter |
SPC |
SPC/E |
MSPC/E |
New |
Non-polar Forces |
LJ |
LJ |
LJ |
Exp-6 |
e/kB (K) |
78.21 |
78.21 |
74.68 |
159.78 |
s (A) |
3.167 |
3.167 |
3.116 |
3.195 |
a |
-- |
-- |
-- |
12 |
q (e) |
0.4100 |
0.4238 |
0.4108 |
0.3687 |
R (A) |
1.000 |
1.000 |
0.9839 |
1.0668 |
H-O-H angle (degrees) |
109.5 |
109.5 |
109.5 |
109.5 |
m (D) |
2.27 |
2.35 |
2.24 |
2.18 |
- Critical Parameters
Model |
Tc (K) |
rc (kg/m3) |
Pc (bar) |
SPC |
593.8 ± 1.2 |
271 ± 6 |
129 ± 2 |
SPC/E |
638.6 ± 1.5 |
273 ± 9 |
139 ± 4 |
MSPC/E |
609.8 ± 1.4 |
287 ± 9 |
139 ± 4 |
New |
645.9 ± 1.1 |
297 ± 5 |
183 ± 3 |
- Phase Behavior
- Second Virial Coefficient
- Dielectric Constant
- Kirkwood Factor
- Structure
- Ambient conditions (T=300 K, r=1.0 g/cm3)
- High temperature (T=573 K, r=0.718 g/cm3)
* Y. Guissani and B. Guillot, J. Chem. Phys. 98, 8221 (1993).