SATTMMC: LiquidVapor coexistence properties  TraPPEUA nButane

METHOD  Grandcanonical transitionmatrix Monte Carlo [2] and histogram reweighting 
Fluid  nButane 
Model  TraPPEUA [1] 
V 
91125 Å^{3} 
TRUNCATION  
LennardJones 
12 Å + analytic Longrange Corrections 
Prob. of Disp. Move 
0.15 
Prob. of Rot. Move 
0.15 
Prob. of Ins/Del Move 
0.6 
Prob. of Regrowth Move 
0.3 
Biasing Function Update Frequency 
1.0E5 trial moves 
Simulation Length 
4.0E9 trial moves 
T (K)

ρ_{vap} (kg/m^{3})

+/ 
ρ_{liq} (kg/m^{3})

+/ 
p_{sat} (Pa)

+/ 
lnz_{sat} 
+/ 
260  2.6744E+00  9.7039E04  6.2214E+02  1.1355E01  9.6039E+04  4.4275E+01  6.6086E+00  2.4816E04 
270  3.7733E+00  6.1933E04  6.1120E+02  1.5785E01  1.3921E+05  3.4763E+01  6.2852E+00  1.9620E04 
280  5.1859E+00  2.8346E03  6.0021E+02  1.6458E01  1.9584E+05  1.1170E+02  5.9917E+00  2.2783E04 
290  6.9726E+00  4.8224E03  5.8850E+02  1.6588E01  2.6864E+05  1.4197E+02  5.7241E+00  3.4159E04 
300  9.1961E+00  3.9770E03  5.7660E+02  2.1610E01  3.6014E+05  8.9835E+01  5.4798E+00  2.4639E04 
310  1.1928E+01  4.5937E03  5.6426E+02  1.2926E01  4.7296E+05  7.6236E+01  5.2563E+00  1.6644E05 
320  1.5260E+01  6.8396E03  5.5140E+02  1.0071E01  6.1021E+05  1.0262E+02  5.0515E+00  1.0540E04 
330  1.9292E+01  4.9510E03  5.3792E+02  1.1502E01  7.7477E+05  2.3778E+02  4.8633E+00  1.5064E04 
340  2.4156E+01  1.1391E02  5.2384E+02  1.4795E01  9.6947E+05  2.7508E+02  4.6902E+00  1.9397E04 
350  3.0013E+01  1.4062E02  5.0883E+02  9.2284E02  1.1976E+06  3.6212E+02  4.5306E+00  6.5465E05 
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}.