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SATTMMC: LiquidVapor coexistence properties  TraPPE Carbon Dioxide

METHOD  Grandcanonical transitionmatrix Monte Carlo [2] and histogram reweighting 
Fluid  Carbon Dioxide 
Model  TraPPE [1] 
V 
27000 Å^{3} 
TRUNCATION  
LennardJones 
15 Å + Linear Force Shift 
Electrostatics 
15 Å + Ewald Summation 
Prob. of Disp. Move 
0.3 
Prob. of Rot. Move 
0.2 
Prob. of Ins/Del Move 
0.5 
Biasing Function Update Frequency 
1.0E6 trial moves 
Simulation Length 
1.0E9 trial moves 
T (K)

ρ_{vap} (mol/L)

+/ 
ρ_{liq} (mol/L)

+/ 
p_{sat} (bar)

+/ 
lnz_{sat} 
+/ 
230  6.594E01  4.737E04  2.490E+01  7.184E03  1.102E+01  6.214E03  8.084E+00  2.430E04 
235  7.922E01  5.478E04  2.444E+01  5.356E03  1.325E+01  4.107E03  7.937E+00  1.167E04 
240  9.451E01  4.990E04  2.395E+01  4.461E03  1.578E+01  6.601E03  7.798E+00  3.441E04 
245  1.123E+00  1.264E03  2.344E+01  3.206E03  1.867E+01  1.364E02  7.668E+00  1.093E04 
250  1.330E+00  9.901E04  2.291E+01  4.679E03  2.192E+01  1.338E02  7.546E+00  1.161E04 
255  1.569E+00 
1.023E03 
2.234E+01 
7.718E03 
2.558E+01 
1.121E02 
7.430E+00 
1.696E04 
260  1.849E+00  1.924E03  2.175E+01  3.073E03  2.965E+01  6.535E03  7.322E+00  1.197E04 
265  2.178E+00  1.845E03  2.110E+01  7.202E03  3.420E+01  1.904E02  7.219E+00  7.994E05 
270  2.573E+00  3.503E03  2.039E+01  6.743E03  3.923E+01  2.557E02  7.122E+00  7.056E05 
275  3.053E+00  4.422E03 
1.960E+01  6.449E03 
4.481E+01  3.012E02 
7.031E+00  1.300E04 
280  3.670E+00  9.466E04  1.868E+01  6.790E03  5.096E+01  3.457E02  6.945E+00  1.509E04 
285  4.533E+00  4.907E03  1.752E+01  6.289E03  5.779E+01  2.884E02  6.863E+00  1.538E04 
290 
5.697E+00  2.997E02  1.607E+01  2.261E02 
6.532E+01  5.458E02  6.785E+00  1.659E04 
295  6.931E+00  4.077E02  1.466E+01  2.700E02  7.358E+01  3.347E02  6.712E+00  8.088E05 
Remarks:
Uncertainties were obtained from four independent simulations and represent 95% confidence limits based on a standard t statistic. Liquidvapor coexistence was determined by adjusting the activity such that the pressures of the liquid and vapor phases were equal. Here, the pressure is not the conventional virial pressure [3,4] but is the actual thermodynamic pressure, based on the fact that the absolute free energies can be obtained from the distributions determined from simulation [5]. Alternative methods, for example Gibbsensemble Monte Carlo and combination grandcanonical Monte Carlo and histogram reweighting, can be used to determine liquidvapor coexistence. A review of standard methods of phase equilibria simulations can be found in Ref. 6.
As introduced in Refs. 3 and 4, the activity, z, is defined as
z = Λ3 exp(βμ)
where Λ is the de Broglie wavelength, β = 1/(k_{B}T) (where k_{B} is Boltzmann's constant), and μ is the chemical potential. It is sometimes more convenient to work with ln z in the simulations and in postprocessing. The reported activity has units of Å^{3}.