Ethane homepage

1. Liquid-vapor coexistence properties

Liquid-vapor coexistence properties obtained by grand-canonical transition-matrix Monte Carlo and histogram re-weighting [1-8]. 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: ( 35 Å )3
TRUNCATION:

LJ-

 

  

15 Å + standard long range corrections

 
Biasing Function Update Frequency
 1.0E5 trials
Simulation Length: 5.0E7 trials
 


Liquid-Vapor Phase Coexistence Properties:
 

 

  
T (K) ρvap (kg/m3)
 +/- ρliq*(kg/m3) +/- psat (MPa) +/- ln zsat +/-
560 1.25E+02 4.E+00 3.68E+02 4.E+00 2.50E+00 1.E-02 1.50053E+02 2.E-03
530 6.95E+01 2.E-01 4.42E+02 1.E+00 1.656E+00 5.E-03 1.50176E+02 1.E-03
500 3.896E+01 6.E-02 4.97E+02 1.E+00 1.053E+00 1.E-03 1.50271E+02 1.E-03
470 2.267E+01 8.E-02 5.39E+02 2.E+00 6.36E-01 2.E-03 1.503310E+02 6.E-04
440 1.259E+01 4.E-02 5.74E+02 2.E+00 3.555E-01 8.E-04 1.50341E+02 1.E-03
410 6.54E+00 1.E-02 6.06E+02 4.E+00 1.81E-01 4.E-04 1.50285E+02 2.E-03
380 3.09E+00 1.E-02 6.33E+02 2.E+00 8.19E-02 4.E-04 1.50144E+02 3.E-03
350 1.26E+00 1.E-02 6.63E+02 3.E+00 3.14E-02 3.E-04 1.49880E+02 6.E-03

 

For those who are interested the saturated macrostate distributions can be downloaded.
T(K)
560
530
500
470
440
410
380
350

 

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).

[8] A. S. Paluch, V. K. Shen, and J. R. Errington, Ind. Eng. Chem. Res. 47, 4533 (2008).