Lorenz-Berthelot rules

Ti2 and 12 were assumed" to be provided by the Lorenz-Berthelot rules... 

In addition to pure component parameters, mixture calculations require the estimation of the unlike-pair interaction parameters. These were obtained in this study using the Lorenz-Berthelot rules ... 

Simulations of ternary systems were performed using the pure component parameters in Table I and the cross parameters for the systems acetone/ CO2 and water/C02 determined previously (fi j - 1 and 0.81 respectively). Because of expected difficulties similar to the ones mentioned for the water/C02 system, no attempt was made to simulate the system acetone/water near room temperature. Thus, we set the acetone/water interaction parameters to the values from the Lorenz-Berthelot rules with fi j-l. Direct simulations of ternary phase equilibria have not been previously reported to the best of our knowledge. 

First, we consider a mixture obeying the Lorenz-Berthelot rules, such that f = 1 (cf. Eq. (49)). In Fig. 27 we show a p-T projection of the phase diagram as obtained from simulation and theory. The theory correctly predicts the vapor pressure of the pure components. However, the predicted critical temperatures are higher, as expected from a mean field theory. For this reason, the critical line of the mixture is described only in a qualitative manner. Particularly, the predicted critical pressures... 

As ions are assumed to be spherical, the segment number of ions is always set to one (wjons = 1) yielding finally only to two parameters per ion the diameter cry and the dispersive-energy parameter Uj/kQ of the hydrated ion. The latter gives a direct hint to which extent the ion interacts with water. To describe mixtures (salt solutions), the conventional Berthelot-Lorenz combining rules are used ... 

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