Physics – Computational Physics
Scientific paper
2009-04-22
Fluid Phase Equilib. 209: 29-53 (2003)
Physics
Computational Physics
Scientific paper
Results of a systematic investigation of the vapour-liquid equilibria of 38 individual two-centre Lennard-Jones plus axial pointdipole model fluids (2CLJD) are reported over a range of reduced dipolar momentum 0 $\le \mu^{*2} \le$ 20 and of reduced elongation 0 $\le$ L* $\le$ 1.0. Temperatures investigated are from about 55 % to about 95 % of the critical temperature of each fluid. The NpT+Test Particle Method is used for the generation of vapour pressures, saturated densities, and saturated enthalpies. For the lowest temperatures, these data are calculated with highly accurate chemical potentials obtained from the gradual insertion method. Critical temperatures $T*_c$ and densities $\rho*_c$ are obtained from Guggenheim's equations. Empirical correlations for critical data $T*_c$ and $\rho*_c$ as well as for saturated densities $\rho'*$, $\rho''*$, and vapour pressures $p*_\sigma$ are developed as global functions of the model parameters. They describe the simulation data generally within their statistical uncertainties. Critical pressures and acentric factors of the 2CLJD fluid can be calculated from these correlations. The present results are a sound basis for adjustments of the model parameters $\mu^{*2}$, $L*$, $\sigma$, and $\epsilon$ to experimental VLE data of real fluids.
Hasse Hans
Stoll Jürgen
Vrabec Jadran
No associations
LandOfFree
Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus pointdipole fluid does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus pointdipole fluid, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus pointdipole fluid will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-274917