G. Kronome et al., MONTE-CARLO SIMULATION OF SOME THERMODYNAMICAL PROPERTIES OF MOLECULAR FLUIDS ALONG THE VAPOR-LIQUID-EQUILIBRIUM CURVE, Magyar kemiai folyoirat, 104(8), 1998, pp. 335-342
Using the 2-centre Lennard-Jones potential as the model, some thermody
namical properties of nitrogen, ethane investigated along their vapour
-liquid equilibrium curves. The results were obtained via computer sim
ulation, by the use of the Extended NPT + test particle method. It was
shown that this method is capable of the simulation of such propertie
s as the isobaric and saturation heat capacities. We determined (first
time by simulation) the vapour-liquid equilibrium of the 2CLJ-fluid w
ith elongation L=0.74, and new model parameters were fitted for ethyl
ene.