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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 + analytic Longrange Corrections 
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  5.015E01  4.016E04  2.551E+01  6.364E03  8.625E+00  3.350E03  8.307E+00  3.016E04 
235  6.027E01  4.319E04  2.508E+01  5.153E03  1.042E+01  6.204E03  8.152E+00  1.494E04 
240  7.199E01  4.263E04  2.464E+01  6.213E03  1.248E+01  1.176E02  8.006E+00  2.421E04 
245  8.545E01  8.408E04  2.418E+01  7.431E03  1.483E+01  1.065E02  7.869E+00  4.509E04 
250  1.009E+00  8.634E04  2.371E+01  4.783E03  1.748E+01  6.256E03  7.740E+00  2.350E04 
255  1.187E+00  1.035E03 
2.321E+01 
1.910E03 
2.046E+01 
6.338E03 
7.619E+00 
1.481E04 
260  1.390E+00  1.379E03  2.270E+01  3.131E03  2.381E+01  9.642E03  7.504E+00 
1.565E04 
265  1.625E+00  6.305E04  2.215E+01  7.973E03  2.753E+01 
1.631E02  7.396E+00  1.198E04 
270  1.896E+00  1.935E03  2.158E+01  6.698E03  3.165E+01  5.557E03  7.293E+00  1.173E04 
275  2.210E+00  3.356E04  2.096E+01  6.948E03  3.621E+01  9.411E03  7.197E+00  7.905E05 
280  2.582E+00  1.145E03  2.029E+01  1.248E03  4.123E+01  2.156E02  7.105E+00  1.225E04 
285  3.025E+00  4.351E03  1.955E+01  3.679E03  4.675E+01  2.350E02  7.018E+00  2.300E04 
290 
3.576E+00  2.933E03  1.870E+01  3.639E03  5.281E+01  4.518E02  6.936E+00  1.499E04 
295  4.310E+00 
5.821E03 
1.768E+01 
4.418E03 
5.944E+01 
2.021E02 
6.859E+00 
1.597E04 
300  5.313E+00  1.411E02  1.641E+01  1.059E02  6.672E+01  2.067E02  6.785E+00  1.270E04 
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}.