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The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned. It is frequently applied in the field of chemical engineering to calculate phase equilibria.
Boiling Point Diagram. As an example, consider the system of two completely miscible liquids such as toluene and benzene, in equilibrium with their vapours. This system may be described by a boiling-point diagram which shows the composition (mole fraction) of the two phases in equilibrium as functions of temperature (at a fixed pressure).
For example, if the reaction equation had 2 H + ions in the product, then the "change" for that cell would be "2x" The fourth row, labeled E, is the sum of the first two rows and shows the final concentrations of each species at equilibrium. It can be seen from the table that, at equilibrium, [H +] = x.
The pressure on a pressure-temperature diagram (such as the water phase diagram shown above) is the partial pressure of the substance in question. A phase diagram in physical chemistry , engineering , mineralogy , and materials science is a type of chart used to show conditions (pressure, temperature, etc.) at which thermodynamically distinct ...
Reaction coordinate diagrams also give information about the equilibrium between a reactant or a product and an intermediate. If the barrier energy for going from intermediate to product is much higher than the one for reactant to intermediate transition, it can be safely concluded that a complete equilibrium is established between the reactant ...
Boiling-point diagram. The preceding equilibrium equations are typically applied for each phase (liquid or vapor) individually, but the result can be plotted in a single diagram. In a binary boiling-point diagram, temperature (T ) (or sometimes pressure) is graphed vs. x 1. At any given temperature (or pressure) where both phases are present ...
A particular problem in the area of liquid-state thermodynamics is the sourcing of reliable thermodynamic constants. These constants are necessary for the successful prediction of the free energy state of the system; without this information it is impossible to model the equilibrium phases of the system.
Walsh diagrams in conjunction with molecular orbital theory can also be used as a tool to predict reactivity. By generating a Walsh Diagram and then determining the HOMO/LUMO of that molecule, it can be determined how the molecule is likely to react. In the following example, the Lewis acidity of AH 3 molecules such as BH 3 and CH 3 + is predicted.