Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields - Multiscale Molecular Methods in Applied Chemistry - page 237

Fig. 8 Vapor-liquid equilibria of the mixture CO 2 +C 2 H 6 . The upper figure shows a magnified
view of the simulation results at 263.15 K by Vrabec et al. [ 41 ] with x ¼ 1( open circles ) and

x ¼ 0.954 ( filled circles ) compared with experimental data ( plus signs )[ 260 ] and the Peng-Ro-

binson equation of state with k ij 0.132 ( solid line ). The figure at the

bottom shows the simulation results by Vrabec et al. [ 41 ] for 223.15, 263.15, and 283.15 K with
x ¼

¼ 0( dashed line ) and k ij ¼

0.954 ( filled circles ) and the Peng-Robinson EOS with k ij ¼ 0.132 ( solid line ) compared with

experimental data ( plus signs )[ 260 ]

binary interaction coefficient k ij ¼ 0, which shows no azeotrope; cf. Fig. 8 .As

discussed in Sect. 2.1.2 , for simulations of binary mixtures, unlike LJ parameters
are needed. In many cases, the Lorentz-Berthelot combining rule (12) is too crude
to obtain accurate results [ 34 ]. Therefore, the modified version of the Lorentz-
Berthelot rule (13) was preferred. When the binary parameter is adjusted to one

experimental binary data point, the simulation results are in excellent agreement
with experimental data; cf. Fig. 8 . The Peng-Robinson EOS, being a workhorse in

x