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Thermodynamic data is usually presented as a table or chart of function values for one mole of a substance (or in the case of the steam tables, one kg). A thermodynamic datafile is a set of equation parameters from which the numerical data values can be calculated. Tables and datafiles are usually presented at a standard pressure of 1 bar or 1 ...
The NRTL parameter set to use depends on the kind of phase equilibrium (i.e. solid–liquid (SL), liquid–liquid (LL), vapor–liquid (VL)). In the case of the description of a vapor–liquid equilibria it is necessary to know which saturated vapor pressure of the pure components was used and whether the gas phase was treated as an ideal or a ...
In statistical thermodynamics, the UNIFAC method (UNIQUAC Functional-group Activity Coefficients) [1] is a semi-empirical system for the prediction of non-electrolyte activity in non-ideal mixtures. UNIFAC uses the functional groups present on the molecules that make up the liquid mixture to calculate activity coefficients. By using ...
Computational thermodynamics may be considered a part of materials informatics and is a cornerstone of the concepts behind the materials genome project. While crystallographic databases are used mainly as a reference source, thermodynamic databases represent one of the earliest examples of informatics, as these databases were integrated into thermochemical computations to map phase stability ...
Thermodynamic modelling is a set of different strategies that are used by engineers and scientists to develop models capable of evaluating different thermodynamic properties of a system. At each thermodynamic equilibrium state of a system, the thermodynamic properties of the system are specified.
For quasi-static and reversible processes, the first law of thermodynamics is: d U = δ Q − δ W {\displaystyle dU=\delta Q-\delta W} where δQ is the heat supplied to the system and δW is the work done by the system.
The van der Waals equation of state may be written as (+) =where is the absolute temperature, is the pressure, is the molar volume and is the universal gas constant.Note that = /, where is the volume, and = /, where is the number of moles, is the number of particles, and is the Avogadro constant.
The Antoine equation is = +. where p is the vapor pressure, T is temperature (in °C or in K according to the value of C) and A, B and C are component-specific constants.. The simplified form with C set to zero: