Ethane homepage
1. Liquid-vapor coexistence properties
Liquid-vapor coexistence properties obtained by grand-canonical
transition-matrix Monte Carlo and histogram re-weighting [3-7]. Mean
values and standard deviations of the saturation pressure, density,
potential energy, and activity (chemical potential- see
below) for each phase are reported.
Basic simulation parameters are given below.
| METHOD: |
Grand-canonical transition-matrix Monte Carlo and
histogram re-weighting |
| V: |
( 30 Å )3 |
| TRUNCATION:
LJ-
|
15 Å + standard long range corrections
|
| Prob. of Disp./Rot. Move |
0.70 |
| Prob, of Ins/Del. Move: |
0.30 |
Biasing Function Update
Frequency
|
2.0E5 trials
|
| Simulation Length: |
1.0E9 trials |
Liquid-Vapor Phase
Coexistence Properties:
|
|
| T (K) |
ρvap (kg/m3)
|
+/- |
ρliq*(kg/m3) |
+/- |
psat (MPa) |
+/- |
uvap(kJ/mol) |
+/- |
uliq(kJ/mol) |
+/- |
ln zsat |
+/- |
|
300 |
1.237E+02 |
5.E-01 |
3.042E+02 |
7.E-01 |
4.889E+00 |
3.E-03 |
-3.12E+00 |
2.E-02 |
-6.52E+00 |
1.E-02 |
-7.11260E+00 |
5.E-05 |
|
280 |
6.550E+01 |
3.E-02 |
3.789E+02 |
2.E-01 |
3.236E+00 |
1.E-03 |
-1.777E+00 |
1.E-03 |
-8.008E+00 |
4.E-03 |
-7.37391E+00 |
1.E-04 |
|
260 |
3.785E+01 |
3.E-02 |
4.260E+02 |
3.E-01 |
2.040E+00 |
1.E-03 |
-1.0747E+00 |
7.E-04 |
-9.058E+00 |
6.E-03 |
-7.69049E+00 |
3.E-04 |
|
240 |
2.181E+01 |
1.E-02 |
4.626E+02 |
1.E-01 |
1.1997E+00 |
9.E-04 |
-6.559E-01 |
9.E-04 |
-9.938E+00 |
3.E-03 |
-8.07884E+00 |
2.E-04 |
|
220 |
1.1845E+01 |
7.E-03 |
4.936E+02 |
3.E-01 |
6.411E-01 |
2.E-04 |
-3.808E-01 |
4.E-04 |
-1.0727E+01 |
8.E-03 |
-8.56782E+00 |
3.E-04 |
|
200 |
5.828E+00 |
3.E-03 |
5.225E+02 |
4.E-01 |
3.012E-01 |
2.E-04 |
-2.032E-01 |
4.E-04 |
-1.1492E+01 |
9.E-03 |
-9.18632E+00 |
5.E-04 |
|
180 |
2.463E+00 |
2.E-03 |
5.483E+02 |
8.E-01 |
1.185E-01 |
1.E-04 |
-9.51E-02 |
2.E-04 |
-1.221E+01 |
2.E-02 |
-9.98459E+00 |
1.E-03 |
|
160 |
8.27E-01 |
3.E-03 |
5.73E+02 |
2.E+00 |
3.61E-02 |
1.E-04 |
-3.67E-02 |
1.E-04 |
-1.292E+01 |
3.E-02 |
-1.10378E+01 |
4.E-03 |
|
For those who are interested the saturated macrostate distributions can be downloaded.
| T (K) |
ln zsim |
In addition to the standard Monte Carlo moves
mentioned above, aggregation-volume bias (AVB) moves [1-3] were
employed due to the strongly associating nature of the dipole
interaction at this dipole strength. AVB trial displacement were
performed according to the AVBMC2 scheme described in Ref. [2]. Thirty
percent of the trial moves consisted of AVB moves (30% of
these moves were AVBMC2 while the remaining 70% were AVB insertions/deleteions).
|
| 300 |
|
| 280 |
|
| 260 |
|
| 240 |
|
|
220 |
|
| 200 |
|
| 180 |
|
| 160 |
|
REFERENCES
[1] B. Chen and J. I. Siepmann, J. Phys. Chem. B 105, 11275,
(2001).
[2] B. Chen, J. I. Siepmann, K. J. Oh, and M. L. Klein, J. Chem. Phys. 115, 10903 (2001).
[3] V. K. Shen and D. W. Siderius, J. Chem. Phys., 140, 244106, (2014).
[4] V. K. Shen and J. R. Errington, J. Phys. Chem. B 108, 19595, (2004).
[5] V. K. Shen and J. R. Errington, J. Chem. Phys. 122, 064508, (2005).
[6] V. K. Shen, R. D. Mountain, and J. R. Errington, J. Phys. Chem. B 111, 6198, (2007).
[7] D. W. Siderius and V. K. Shen, J. Phys. Chem. 117, 5681, (2013).