SATTMMC: LiquidVapor coexistence properties  TraPPE Nitrogen

METHOD  Grandcanonical transitionmatrix Monte Carlo [2] and histogram reweighting 
Fluid  Nitrogen 
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} 
+/ 
65  3.187E02  4.646E05  3.062E+01  2.263E02  1.704E01  2.137E04  1.088E+00  1.093E03 
75  1.254E01  5.677E05  2.902E+01  1.710E02  7.566E01  4.228E04  9.556E+00  2.925E04 
85  3.490E01  2.612E04  2.733E+01  5.513E03  2.292E+00  7.282E04  8.609E+00  1.317E04 
90  5.350E01  3.202E04  2.643E+01  6.082E03  3.613E+00  1.232E03  8.236E+00  9.897E05 
95  7.877E01  1.683E04  2.547E+01  6.292E03  5.417E+00  1.912E03  7.913E+00  3.013E04 
100  1.126E+00  9.197E04  2.446E+01  3.585E03  7.799E+00  3.164E03  7.632E+00  1.040E04 
105  1.573E+00  3.986E04  2.335E+01  2.676E03  1.084E+01  2.220E03  7.386E+00  1.019E04 
110  2.170E+00  9.582E04  2.212E+01  5.095E03  1.464E+01  5.494E03  7.171E+00  4.862E05 
115  2.986E+00  1.758E03  2.069E+01  4.816E03  1.930E+01  1.583E02  6.980E+00  2.904E04 
120  4.211  8.209E03  1.887E+01  1.035E03  2.494E+01  2.616E03  6.811E+00  1.217E04 
125  6.380E+00  1.881E02  1.618E+01  1.862E02  3.176E+01  1.280E02  6.661E+00  8.894E05 
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}.