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VTPR is a group contribution equation of state. [3] This is class of prediction methods combine equations of state (mostly cubic) with activity coefficient models based on group contributions like UNIFAC. [4] The activity coefficient model is used to adapt the equation of state parameters for mixtures by a so-called mixing rule. [5]
The Lennard-Jones Potential is a mathematically simple model for the interaction between a pair of atoms or molecules. [3] [4] One of the most common forms is = [() ()] where ε is the depth of the potential well, σ is the finite distance at which the inter-particle potential is zero, r is the distance between the particles.
Mixing rules refer to different approaches that can be used to modify the cubic model in the case of multi-component mixtures. The simplest mixing rule is proposed by van der Waals and is called the van der Waals one fluid (vdW1f) mixing rule. As it can be understood from its name, this mixing rule is only used in case of modelling of a single ...
PSRK (short for Predictive Soave–Redlich–Kwong) [1] is an estimation method for the calculation of phase equilibria of mixtures of chemical components. The original goal for the development of this method was to enable the estimation of properties of mixtures containing supercritical components.
The mixing rules should not employ more than a single binary interaction parameter, which should be independent of temperature, pressure, and composition. The equation should be applicable to all calculations of all fluid properties in natural gas processes. The equation is given as follows:
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Vegard's law assumes that both components A and B in their pure form (i.e., before mixing) have the same crystal structure. Here, a A (1-x) B x is the lattice parameter of the solid solution, a A and a B are the lattice parameters of the pure constituents, and x is the molar fraction of B in the solid solution.
The functional form of the OPLS force field is very similar to that of AMBER: = + + += = = ([+ ()] + [ ()] + [+ ()] + [ ()]) = > (+) with the combining ...