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 
12 Å + Linear Force Shift 
Electrostatics 
12 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  8.561E01  2.852E04  2.424E+01  6.074E03  1.383E+01  8.010E03  7.882E+00  2.303E04 
235  1.028E+00  5.896E04  2.372E+01  4.841E03 
1.654E+01 
7.744E03 
7.741E+00 
1.875E04 
240  1.229E+00  9.578E04  2.318E+01  4.076E03  1.963E+01  8.486E03  7.610E+00  2.079E04 
245  1.466E+00  2.150E03  2.261E+01  4.470E03  2.313E+01  2.137E02  7.486E+00  1.407E04 
250  1.744E+00  1.194E03  2.200E+01  3.482E03  2.707E+01  1.847E02  7.370E+00  2.524E04 
255  2.074E+00  1.530E03 
2.135E+01  2.026E03  3.149E+01  5.843E03  7.260E+00  1.945E04 
260  2.472E+00  3.582E03 
2.063E+01  6.449E03  3.643E+01  1.463E02  7.157E+00  1.923E04 
265  2.962E+00  3.386E03 
1.981E+01  5.863E03  4.191E+01  1.460E02  7.060E+00  1.258E04 
270  3.597E+00  2.645E03 
1.886E+01  1.822E03  4.803E+01  1.443E02  6.968E+00  8.604E05 
275  4.499E+00  4.120E03 
1.764E+01  1.000E02  5.486E+01  3.804E02  6.822E+00  1.167E04 
280  5.745E+00  1.451E02 
1.610E+01  2.762E02  6.247E+01  9.978E03  6.800E+00  1.508E04 
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}.