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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.
In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of ...
By adding a correction factor, known as the activity (, the activity of the i th component) to the liquid phase fraction of a liquid mixture, some of the effects of the real solution can be accounted for. The activity of a real chemical is a function of the thermodynamic state of the system, i.e. temperature and pressure.
[1] [13] [14] Many different versions of the SAFT models have been proposed, but all use the same chain and association terms derived by Chapman et al. [2] [13] [15] One of the first SAFT papers (1990) titled "New reference equation of state for associating liquids" by Walter G. Chapman, Keith Gubbins, George Jackson, and Maciej Radosz, [2] was ...
Detailed water models predict the occurrence of water clusters, as configurations of water molecules whose total energy is a local minimum. [6] [7] [8] Of particular interest are the cyclic clusters (H 2 O) n; these have been predicted to exist for n = 3 to 60. [9] [10] [11] At low temperatures, nearly 50% of water molecules are included in ...
The Margules activity model is a simple thermodynamic model for the excess Gibbs free energy of a liquid mixture introduced in 1895 by Max Margules. [1] [2] After Lewis had introduced the concept of the activity coefficient, the model could be used to derive an expression for the activity coefficients of a compound i in a liquid, a measure for the deviation from ideal solubility, also known as ...
The turbulent Schmidt number is commonly used in turbulence research and is defined as: [3] = where: is the eddy viscosity in units of (m 2 /s); is the eddy diffusivity (m 2 /s).; The turbulent Schmidt number describes the ratio between the rates of turbulent transport of momentum and the turbulent transport of mass (or any passive scalar).
Cloth, treated to be hydrophobic, shows a high contact angle. The theoretical description of contact angle arises from the consideration of a thermodynamic equilibrium between the three phases: the liquid phase (L), the solid phase (S), and the gas or vapor phase (G) (which could be a mixture of ambient atmosphere and an equilibrium concentration of the liquid vapor).