Die Beeinflußbarkeit des isothermen Phasengleichgewichtsverhaltens der Systeme 11-Propanol/Wasser und n-Butanol/ Wasser durch einige Metallchloride

Modified LIQUAC and Modified LIFACA Further Development of Electrolyte Models for the Reliable Prediction of Phase Equilibria with Strong Electrolytes

“…LIQUAC) of VLE for two different systems (1-butanol + water and 2-propanol + water, both of which contain NaCl, compared to the salt-free systems). As can be seen, a good agreement for the miscibility gap, compared to experimental data 32,33 for both systems, is obtained, and the salt effect is described reliably. Furthermore, the results for 1-butanol + water + NaCl are shown in terms of a cutout of a triangular diagram at 25 and 60°C in Figure 7, wherein the calculated tie lines are plotted and compared to the experimental data.…”

“…Furthermore, the results for 1-butanol + water + NaCl are shown in terms of a cutout of a triangular diagram at 25 and 60 °C in Figure 7, wherein the calculated tie lines are plotted and compared to the experimental data. 32,34 As can be seen, excellent agreement to the experimental data is obtained for both temperatures, because the salt distribution between both liquid phases also is described correctly. In addition, the temperature is plotted against the compositions of both liquid phases on a salt-free mole fraction scale of 1-butanol in Figure 8.…”

“…As can be seen, a good agreement for the miscibility gap, compared to experimental data , for both systems, is obtained, and the salt effect is described reliably. Furthermore, the results for 1-butanol + water + NaCl are shown in terms of a cutout of a triangular diagram at 25 and 60 °C in Figure , wherein the calculated tie lines are plotted and compared to the experimental data. , As can be seen, excellent agreement to the experimental data is obtained for both temperatures, because the salt distribution between both liquid phases also is described correctly.

6 Prediction of miscibility gaps under saturation conditions, presented as a vapor-liquid equilibrium (VLE): (a) 1-butanol + water (2) + NaCl (3) at 60 °C (data from Schreiber et al .

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Isobaric vapor–liquid equilibria for 1-propanol+water+copper(II) chloride at 100kPa

“…In addition to this, there is a solvent composition range, which is longer as x 3 is increased, in which the dew temperature (for y 1 ) seems to be lower than the bubble temperature (for x 1 ). This behaviour, which is also observed in other systems [1,[7][8][9][10][11], does not involve a thermodynamic inconsistency. The bubble and dew temperatures are defined Table 2 Estimated values of energy parameters ( g i,j and g j,i ) and non-randomness factors (α i,j ) for the electrolyte NRTL model for the ternary system 1-propanol (1) + water (2) + copper(II) chloride (3) Table 2).…”

COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

“…Scheme1: Flow chart of an SCF cycle in HF or DFT calculations with COSMO. Experimental values are calculated from the thermodynamical data of Schreiber et al [41].…”