PC-SAFT

Cristian Duvan Sierra Diaz

Santiago Andres Gomez Pulido
Carlos Andres Montano Guerra
 erturb
P haed
C in
- tatistic
Sssociati
al
A ng
Fluid
Theory
Some
History

This is another equation based on statistical associating fluid theory. (SAFT) That
means that it is a variation of the original concepts.
As well as older equations like the Perturbed Hard-Chain Theory (1970’s) that treats non-spherical molecules as chains
Freely jointed spherical segments; it uses spherical particles on the context of hard chains as reference fluid.

Figure 1,. Taken from: http://www.kosekgroup.cz/equipment/pc-saft-equation-of-state/

And PC-SAFT considers dispersión attraction between entire chains

But…
The reference fluid hardly describes the fluid we are interested on. Therefore, we
see that the perturbation appears as a series of small corrections of the reference.
That is
why…
Gross & Sadowski [2001]. Proposed a modification with a perturbed chain
extending the Perturbation theory by Barker (1967) to a reference hard chain
 And it was first presented in the article “Perturbed-Chain SAFT: An Equation of State Based on a
Perturbation Theory for Chain Molecules” developed by Joachim Gross and Gabriele Sadowski.

And as they say in their own article an important goal in chemistry is “The prediction or correlation of
thermodynamic properties and phase equilibria with equations of state” (). Thus, we can understand
why they treat the interaction between entire Chains.

As a model of entire molecules.

To summarize, they derived “A dispersion expression for chain molecules by applying a perturbation
theory for chain molecules”

And the objective is to obtain a model for real chain molecules like polymers

Figure 2. Taken from: https://www.livescience.com/60682-polymers.html

 THE EQUATION
The complete equation of state is given by the sum of:

id hc dis

Z=Z+Z+Z
Compressibility Ideal Gas Hard Chain Perturbation
factor Contribution Contribution contribution

At this point only dispersive attractions are considered.

 Hard-Chain Reference Equation of State

To summarize, in this part of the equation we have a quantitave description of the hard chain. We
must remember that what we are trying to do is to model big molecules like polymers. So we have
mi as the number of segments in a chain ρ as the total number density of molecules, gii as the radial
pair distribution and so for.

In conclusión, we have in numbers a pretty acurate description of a chain.

 Perturbation Theory for Pure Chain Molecules

So here what we are describing is the interacion between the chains and the perturbation theory by Barker
and Henderson to calculate the attractive part of the chain interaction.

This is because each segment of the chain is modeled as spherical and Barker and Henderson’s theory is for
spherical molecules.

The interaction is determined using an average radial distribution function.

 Mixtures

And for mixtures they say in the article that the equation can be extended for mixtures if
we apply the van der Waals one fluid mixing to the perturbation terms.
However, we can infer that we need the van der Waals equation becuase it is related to
forces of dispersion. Like London Dispersion forces. Thus, we can describe
quantitatively and without much error the mixtures
 APPLICATIONS
As we could see, this equation is meant and used for big molecules like polymers and, therefore, it is used in some studies
to describe different properties of some substances and mixtures with those characteristics.

Table taken from: Capabilities, limitations and challenges of a simplified PC-SAFT equation of state
 BIBLIOGRAFÍA

• González, D. L. (2008, abril). Modeling of Asphaltene Precipitation and Deposition Tendency Using the PC-SAFT Equation of State.

https://scholarship.rice.edu/bitstream/handle/1911/22140/3309879.PDF?sequence=1&isAllowed=y

• Torres, C.P., Meneses, F.V., & Cortes, J.V. (2013). Cálculos del Equilibrio Líquido-Vapor con la Ecuación de Estado PC-SAFT Aplicados a Sistemas

de Hidrocarburos.

• Gross, J., & Sadowski, G. (2001). Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules. Industrial &

engineering chemistry research, 40(4), 1244-1260

• ChemEngTutor. (2020, August 17). Introduction to SAFT – Part 1. Taken from: https://www.youtube.com/watch?v=HNSsO1s6Hrw

• PC-SAFT equation of state. Juraj Kosek Research Group. Taken from: http://www.kosekgroup.cz/equipment/pc-saft-equation-of-state/

• von Solms, N., Kouskoumvekaki, I. A., Michelsen, M. L., & Kontogeorgis, G. M. (2006). Capabilities, limitations and challenges of a simplified

PC-SAFT equation of state. Fluid phase equilibria, 241(1-2), 344-353.

 THANKS!

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